Mixed Ca/Sr salt forms of salicylic acid: tuning structure and aqueous solubility

Ten isostructural single-crystal diffraction studies of mixed cation Ca/Sr salt forms of the salicylate anion are presented, namely catena-poly[[di­aqua­calcium(II)/strontium(II)]-­bis­(μ₂-2-hy­droxy­benzoato)], [Ca_1–xSr_x(C₇H₅O₃)₂(H₂O)₂]_n, where x = 0, 0.041, 0.083, 0.165, 0.306, 0.529, 0.632, 0.789, 0.835 and 1. The structure of an isostructural Sr/Ba species, namely catena-poly[[di­aqua­strontium(II)/barium(II)]-­bis­(μ₂-2-hy­droxy­benzoato)], [Sr_0.729Ba_0.271(C₇H₅O₃)₂(H₂O)₂], is also described. The Ca/Sr structures form a series where, with increasing Sr content, the unit cell expands in both the crystallographic a and c directions (by 1.80 and 3.18%, respectively), but contracts slightly in the b direction (−0.31%). The largest percentage structural expansion lies parallel to the direction of propagation of the one-dimensional coordination polymer that is the primary structural feature. This structural expansion is thus associated with increased M—O distances. Aqueous solubility measurements show that solubility generally increases with increasing Sr content. Thus, tuning the composition of these mixed counter-ion salt forms leads to systematic structural changes and allows solubility to be tuned to values between those for the pure Ca and Sr species.

Computing details

For all structures, data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

catena-Poly[[diaquacalcium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSal)

Crystal data

[Ca(C7H5O3)2(H2O)2]	F(000) = 728
Mr = 350.33	Dx = 1.618 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.4233 (14) Å	Cell parameters from 3540 reflections
b = 11.5002 (9) Å	θ = 3.4–30.3°
c = 7.6203 (6) Å	µ = 0.48 mm^−1
β = 91.914 (7)°	T = 150 K
V = 1438.5 (2) Å^3	Prism, colourless
Z = 4	0.30 × 0.25 × 0.10 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1489 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.027
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→19
Tmin = 0.914, Tmax = 1.000	k = −14→14
6630 measured reflections	l = −9→9
1638 independent reflections

Refinement

Refinement on F^2	2 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.027	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.068	w = 1/[σ^2(Fo^2) + (0.0296P)^2 + 1.0416P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
1638 reflections	Δρmax = 0.34 e Å^−3
117 parameters	Δρmin = −0.20 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca1	0.5000	0.45083 (3)	−0.2500	0.01114 (11)
O1	0.25618 (6)	0.25378 (9)	0.26849 (13)	0.0177 (2)
O2	0.37861 (6)	0.40061 (8)	0.26911 (12)	0.0153 (2)
O3	0.45483 (6)	0.39842 (8)	0.03573 (12)	0.0148 (2)
O1W	0.39906 (6)	0.32390 (9)	−0.37242 (13)	0.0196 (2)
C1	0.30186 (8)	0.18870 (11)	0.15844 (16)	0.0135 (3)
C2	0.27321 (9)	0.07827 (12)	0.11389 (17)	0.0180 (3)
H2	0.2225	0.0518	0.1550	0.022*
C3	0.31936 (9)	0.00752 (12)	0.00916 (18)	0.0206 (3)
H3	0.3005	−0.0685	−0.0191	0.025*
C4	0.39285 (9)	0.04591 (12)	−0.05540 (19)	0.0201 (3)
H4	0.4244	−0.0039	−0.1257	0.024*
C5	0.41968 (8)	0.15710 (11)	−0.01649 (17)	0.0164 (3)
H5	0.4692	0.1842	−0.0630	0.020*
C6	0.37466 (8)	0.23026 (11)	0.09084 (16)	0.0126 (3)
C7	0.40414 (8)	0.34989 (11)	0.13286 (16)	0.0116 (3)
H1O	0.2805 (13)	0.3137 (18)	0.288 (3)	0.041 (6)*
H1W	0.3577 (10)	0.2942 (16)	−0.336 (2)	0.037 (5)*
H2W	0.3917 (12)	0.3364 (16)	−0.481 (2)	0.035 (5)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca1	0.01109 (19)	0.01165 (18)	0.01080 (19)	0.000	0.00189 (13)	0.000
O1	0.0145 (5)	0.0186 (5)	0.0203 (5)	−0.0045 (4)	0.0060 (4)	−0.0023 (4)
O2	0.0163 (5)	0.0156 (5)	0.0143 (5)	−0.0024 (4)	0.0034 (4)	−0.0028 (4)
O3	0.0149 (5)	0.0144 (4)	0.0154 (5)	−0.0032 (3)	0.0037 (4)	0.0011 (4)
O1W	0.0171 (6)	0.0261 (6)	0.0156 (5)	−0.0084 (4)	0.0024 (4)	0.0007 (4)
C1	0.0134 (7)	0.0158 (6)	0.0111 (6)	−0.0005 (5)	−0.0005 (5)	0.0016 (5)
C2	0.0189 (7)	0.0187 (7)	0.0164 (6)	−0.0074 (5)	−0.0007 (5)	0.0035 (5)
C3	0.0302 (8)	0.0141 (6)	0.0173 (7)	−0.0054 (6)	−0.0030 (6)	0.0004 (6)
C4	0.0259 (8)	0.0161 (7)	0.0185 (7)	0.0022 (5)	0.0027 (6)	−0.0032 (6)
C5	0.0154 (7)	0.0180 (7)	0.0158 (6)	0.0002 (5)	0.0023 (5)	0.0006 (5)
C6	0.0141 (6)	0.0122 (6)	0.0116 (6)	−0.0014 (5)	−0.0012 (5)	0.0013 (5)
C7	0.0098 (6)	0.0133 (6)	0.0116 (6)	0.0008 (4)	−0.0014 (4)	0.0015 (5)

Geometric parameters (Å, º)

Ca1—O1W^i	2.3761 (10)	O3—C7	1.2624 (15)
Ca1—O1W	2.3761 (10)	O3—Ca1^ii	2.4781 (9)
Ca1—O3	2.4005 (9)	O1W—H1W	0.819 (15)
Ca1—O3^i	2.4005 (9)	O1W—H2W	0.842 (15)
Ca1—O3^ii	2.4781 (9)	C1—C2	1.3924 (18)
Ca1—O3^iii	2.4781 (9)	C1—C6	1.4016 (18)
Ca1—O2^ii	2.6333 (9)	C2—C3	1.383 (2)
Ca1—O2^iii	2.6333 (9)	C2—H2	0.9500
Ca1—C7^ii	2.9041 (13)	C3—C4	1.390 (2)
Ca1—C7^iii	2.9041 (13)	C3—H3	0.9500
Ca1—Ca1^ii	3.9745 (4)	C4—C5	1.3814 (19)
Ca1—Ca1^iv	3.9745 (4)	C4—H4	0.9500
Ca1—H2W	2.789 (17)	C5—C6	1.4013 (18)
O1—C1	1.3669 (16)	C5—H5	0.9500
O1—H1O	0.81 (2)	C6—C7	1.4898 (17)
O2—C7	1.2740 (15)	C7—Ca1^ii	2.9041 (13)
O2—Ca1^ii	2.6333 (9)
O1W^i—Ca1—O1W	104.19 (5)	O1W^i—Ca1—Ca1^iv	121.93 (3)
O1W^i—Ca1—O3	73.88 (3)	O1W—Ca1—Ca1^iv	79.67 (3)
O1W—Ca1—O3	88.24 (3)	O3—Ca1—Ca1^iv	161.97 (2)
O1W^i—Ca1—O3^i	88.24 (3)	O3^i—Ca1—Ca1^iv	36.10 (2)
O1W—Ca1—O3^i	73.88 (3)	O3^ii—Ca1—Ca1^iv	115.02 (3)
O3—Ca1—O3^i	150.92 (5)	O3^iii—Ca1—Ca1^iv	34.80 (2)
O1W^i—Ca1—O3^ii	88.94 (3)	O2^ii—Ca1—Ca1^iv	74.82 (2)
O1W—Ca1—O3^ii	151.41 (3)	O2^iii—Ca1—Ca1^iv	83.84 (2)
O3—Ca1—O3^ii	70.90 (3)	C7^ii—Ca1—Ca1^iv	93.02 (3)
O3^i—Ca1—O3^ii	132.73 (3)	C7^iii—Ca1—Ca1^iv	59.88 (3)
O1W^i—Ca1—O3^iii	151.41 (3)	Ca1^ii—Ca1—Ca1^iv	146.93 (2)
O1W—Ca1—O3^iii	88.94 (3)	O1W^i—Ca1—H2W	112.3 (4)
O3—Ca1—O3^iii	132.73 (3)	O1W—Ca1—H2W	16.4 (3)
O3^i—Ca1—O3^iii	70.90 (3)	O3—Ca1—H2W	104.1 (3)
O3^ii—Ca1—O3^iii	91.21 (4)	O3^i—Ca1—H2W	61.3 (4)
O1W^i—Ca1—O2^ii	84.30 (3)	O3^ii—Ca1—H2W	156.4 (4)
O1W—Ca1—O2^ii	153.69 (3)	O3^iii—Ca1—H2W	75.2 (4)
O3—Ca1—O2^ii	118.07 (3)	O2^ii—Ca1—H2W	137.7 (3)
O3^i—Ca1—O2^ii	81.68 (3)	O2^iii—Ca1—H2W	82.7 (4)
O3^ii—Ca1—O2^ii	51.10 (3)	C7^ii—Ca1—H2W	153.4 (3)
O3^iii—Ca1—O2^ii	73.75 (3)	C7^iii—Ca1—H2W	81.4 (4)
O1W^i—Ca1—O2^iii	153.69 (3)	Ca1^ii—Ca1—H2W	135.9 (4)
O1W—Ca1—O2^iii	84.30 (3)	Ca1^iv—Ca1—H2W	63.3 (3)
O3—Ca1—O2^iii	81.68 (3)	C1—O1—H1O	107.4 (15)
O3^i—Ca1—O2^iii	118.07 (3)	C7—O2—Ca1^ii	88.94 (7)
O3^ii—Ca1—O2^iii	73.75 (3)	C7—O3—Ca1	150.77 (8)
O3^iii—Ca1—O2^iii	51.10 (3)	C7—O3—Ca1^ii	96.42 (7)
O2^ii—Ca1—O2^iii	99.10 (4)	Ca1—O3—Ca1^ii	109.10 (3)
O1W^i—Ca1—C7^ii	90.01 (4)	Ca1—O1W—H1W	134.2 (13)
O1W—Ca1—C7^ii	165.80 (4)	Ca1—O1W—H2W	110.8 (13)
O3—Ca1—C7^ii	95.75 (3)	H1W—O1W—H2W	108.3 (18)
O3^i—Ca1—C7^ii	107.23 (3)	O1—C1—C2	117.45 (12)
O3^ii—Ca1—C7^ii	25.59 (3)	O1—C1—C6	122.09 (11)
O3^iii—Ca1—C7^ii	78.33 (3)	C2—C1—C6	120.46 (12)
O2^ii—Ca1—C7^ii	26.01 (3)	C3—C2—C1	119.33 (13)
O2^iii—Ca1—C7^ii	82.80 (3)	C3—C2—H2	120.3
O1W^i—Ca1—C7^iii	165.80 (4)	C1—C2—H2	120.3
O1W—Ca1—C7^iii	90.01 (4)	C2—C3—C4	121.08 (13)
O3—Ca1—C7^iii	107.23 (3)	C2—C3—H3	119.5
O3^i—Ca1—C7^iii	95.75 (3)	C4—C3—H3	119.5
O3^ii—Ca1—C7^iii	78.33 (3)	C5—C4—C3	119.50 (13)
O3^iii—Ca1—C7^iii	25.59 (3)	C5—C4—H4	120.3
O2^ii—Ca1—C7^iii	82.80 (3)	C3—C4—H4	120.3
O2^iii—Ca1—C7^iii	26.01 (3)	C4—C5—C6	120.68 (13)
C7^ii—Ca1—C7^iii	75.79 (5)	C4—C5—H5	119.7
O1W^i—Ca1—Ca1^ii	79.68 (3)	C6—C5—H5	119.7
O1W—Ca1—Ca1^ii	121.93 (3)	C5—C6—C1	118.88 (12)
O3—Ca1—Ca1^ii	36.10 (2)	C5—C6—C7	120.39 (12)
O3^i—Ca1—Ca1^ii	161.97 (2)	C1—C6—C7	120.73 (11)
O3^ii—Ca1—Ca1^ii	34.80 (2)	O3—C7—O2	121.12 (11)
O3^iii—Ca1—Ca1^ii	115.02 (3)	O3—C7—C6	119.88 (11)
O2^ii—Ca1—Ca1^ii	83.84 (2)	O2—C7—C6	118.98 (11)
O2^iii—Ca1—Ca1^ii	74.82 (2)	O3—C7—Ca1^ii	57.99 (6)
C7^ii—Ca1—Ca1^ii	59.88 (3)	O2—C7—Ca1^ii	65.04 (7)
C7^iii—Ca1—Ca1^ii	93.02 (3)	C6—C7—Ca1^ii	164.53 (9)
O1—C1—C2—C3	−177.15 (12)	Ca1^ii—O3—C7—O2	16.52 (13)
C6—C1—C2—C3	3.2 (2)	Ca1—O3—C7—C6	46.8 (2)
C1—C2—C3—C4	−1.5 (2)	Ca1^ii—O3—C7—C6	−162.11 (10)
C2—C3—C4—C5	−0.9 (2)	Ca1—O3—C7—Ca1^ii	−151.07 (18)
C3—C4—C5—C6	1.6 (2)	Ca1^ii—O2—C7—O3	−15.42 (12)
C4—C5—C6—C1	0.08 (19)	Ca1^ii—O2—C7—C6	163.22 (10)
C4—C5—C6—C7	179.75 (12)	C5—C6—C7—O3	20.62 (18)
O1—C1—C6—C5	177.86 (11)	C1—C6—C7—O3	−159.71 (12)
C2—C1—C6—C5	−2.53 (19)	C5—C6—C7—O2	−158.04 (12)
O1—C1—C6—C7	−1.81 (19)	C1—C6—C7—O2	21.63 (18)
C2—C1—C6—C7	177.80 (12)	C5—C6—C7—Ca1^ii	−56.9 (4)
Ca1—O3—C7—O2	−134.55 (14)	C1—C6—C7—Ca1^ii	122.8 (3)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2; (iv) −x+1, −y+1, −z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.81 (2)	1.90 (2)	2.6256 (13)	148 (2)
O1W—H1W···O1^v	0.82 (2)	2.03 (2)	2.8391 (14)	169 (2)
O1W—H2W···O2^vi	0.84 (2)	2.05 (2)	2.8795 (14)	169 (2)

Symmetry codes: (v) −x+1/2, −y+1/2, −z; (vi) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr9010)

Crystal data

[Ca0.96Sr0.04(C7H5O3)2(H2O)2]	F(000) = 731
Mr = 352.27	Dx = 1.624 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.4335 (7) Å	Cell parameters from 11617 reflections
b = 11.4974 (4) Å	θ = 3.4–29.5°
c = 7.6301 (3) Å	µ = 0.61 mm^−1
β = 91.778 (4)°	T = 150 K
V = 1440.96 (10) Å^3	Prism, colourless
Z = 4	0.30 × 0.22 × 0.08 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1582 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.036
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.818, Tmax = 1.000	k = −14→14
16338 measured reflections	l = −9→9
1640 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.021	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.055	w = 1/[σ^2(Fo^2) + (0.0272P)^2 + 0.9927P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max < 0.001
1640 reflections	Δρmax = 0.29 e Å^−3
118 parameters	Δρmin = −0.21 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44977 (2)	−0.2500	0.01035 (10)	0.041 (2)
Ca1	0.5000	0.44977 (2)	−0.2500	0.01035 (10)	0.959 (2)
O1	0.25621 (5)	0.25393 (7)	0.26840 (10)	0.01890 (18)
O2	0.37837 (4)	0.40042 (6)	0.26872 (9)	0.01685 (18)
O3	0.45479 (4)	0.39796 (6)	0.03611 (10)	0.01647 (17)
O1W	0.39881 (5)	0.32319 (7)	−0.37328 (11)	0.02102 (19)
C1	0.30173 (6)	0.18873 (9)	0.15848 (13)	0.0145 (2)
C2	0.27303 (7)	0.07831 (9)	0.11382 (14)	0.0187 (2)
H2	0.2222	0.0520	0.1548	0.022*
C3	0.31912 (7)	0.00729 (9)	0.00925 (15)	0.0216 (2)
H3	0.3002	−0.0687	−0.0189	0.026*
C4	0.39272 (7)	0.04548 (9)	−0.05531 (15)	0.0215 (2)
H4	0.4243	−0.0044	−0.1255	0.026*
C5	0.41952 (7)	0.15686 (9)	−0.01624 (14)	0.0176 (2)
H5	0.4690	0.1840	−0.0627	0.021*
C6	0.37455 (6)	0.23004 (8)	0.09104 (13)	0.0136 (2)
C7	0.40399 (6)	0.34951 (8)	0.13303 (13)	0.0129 (2)
H1O	0.2824 (11)	0.3190 (16)	0.286 (2)	0.042 (5)*
H1W	0.3548 (11)	0.2929 (15)	−0.334 (2)	0.044 (5)*
H2W	0.3914 (10)	0.3352 (14)	−0.483 (2)	0.037 (4)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01016 (15)	0.01078 (14)	0.01022 (15)	0.000	0.00204 (9)	0.000
Ca1	0.01016 (15)	0.01078 (14)	0.01022 (15)	0.000	0.00204 (9)	0.000
O1	0.0163 (4)	0.0196 (4)	0.0212 (4)	−0.0039 (3)	0.0068 (3)	−0.0021 (3)
O2	0.0179 (4)	0.0163 (4)	0.0165 (4)	−0.0021 (3)	0.0038 (3)	−0.0025 (3)
O3	0.0163 (4)	0.0154 (4)	0.0180 (4)	−0.0034 (3)	0.0046 (3)	0.0007 (3)
O1W	0.0187 (4)	0.0272 (4)	0.0173 (4)	−0.0072 (3)	0.0031 (3)	0.0015 (3)
C1	0.0151 (5)	0.0161 (5)	0.0124 (4)	−0.0009 (4)	−0.0004 (4)	0.0020 (4)
C2	0.0205 (5)	0.0183 (5)	0.0172 (5)	−0.0071 (4)	−0.0006 (4)	0.0027 (4)
C3	0.0317 (6)	0.0147 (5)	0.0183 (5)	−0.0062 (4)	−0.0022 (4)	−0.0002 (4)
C4	0.0278 (6)	0.0169 (5)	0.0201 (5)	0.0023 (4)	0.0025 (4)	−0.0036 (4)
C5	0.0179 (5)	0.0180 (5)	0.0171 (5)	−0.0002 (4)	0.0024 (4)	0.0001 (4)
C6	0.0144 (5)	0.0131 (4)	0.0131 (4)	−0.0013 (4)	−0.0002 (4)	0.0009 (4)
C7	0.0110 (4)	0.0134 (4)	0.0142 (4)	0.0004 (3)	−0.0004 (3)	0.0012 (3)

Geometric parameters (Å, º)

Sr1—O1W^i	2.3814 (8)	O3—C7	1.2620 (12)
Sr1—O1W	2.3814 (8)	O3—Ca1^ii	2.4910 (7)
Sr1—O3^i	2.4027 (7)	O3—Sr1^ii	2.4910 (7)
Sr1—O3	2.4027 (7)	O1W—H1W	0.864 (19)
Sr1—O3^ii	2.4910 (7)	O1W—H2W	0.853 (18)
Sr1—O3^iii	2.4910 (7)	C1—C2	1.3929 (14)
Sr1—O2^ii	2.6458 (7)	C1—C6	1.4002 (14)
Sr1—O2^iii	2.6458 (7)	C2—C3	1.3838 (16)
Sr1—C7^ii	2.9198 (10)	C2—H2	0.9500
Sr1—C7^iii	2.9198 (10)	C3—C4	1.3911 (17)
Sr1—Sr1^ii	3.9861 (2)	C3—H3	0.9500
Sr1—Ca1^ii	3.9861 (2)	C4—C5	1.3836 (15)
Sr1—H2W	2.807 (17)	C4—H4	0.9500
O1—C1	1.3652 (12)	C5—C6	1.4007 (14)
O1—H1O	0.872 (18)	C5—H5	0.9500
O2—C7	1.2724 (12)	C6—C7	1.4878 (13)
O2—Ca1^ii	2.6458 (7)	C7—Ca1^ii	2.9197 (10)
O2—Sr1^ii	2.6458 (7)	C7—Sr1^ii	2.9197 (10)
O1W^i—Sr1—O1W	104.66 (4)	O3^iii—Sr1—Ca1^ii	114.49 (2)
O1W^i—Sr1—O3^i	88.60 (3)	O2^ii—Sr1—Ca1^ii	83.423 (17)
O1W—Sr1—O3^i	73.82 (3)	O2^iii—Sr1—Ca1^ii	74.766 (17)
O1W^i—Sr1—O3	73.82 (3)	C7^ii—Sr1—Ca1^ii	59.63 (2)
O1W—Sr1—O3	88.60 (3)	C7^iii—Sr1—Ca1^ii	92.72 (2)
O3^i—Sr1—O3	151.29 (4)	Sr1^ii—Sr1—Ca1^ii	0.000 (7)
O1W^i—Sr1—O3^ii	88.87 (3)	O1W^i—Sr1—H2W	112.7 (3)
O1W—Sr1—O3^ii	151.49 (3)	O1W—Sr1—H2W	16.4 (4)
O3^i—Sr1—O3^ii	132.47 (3)	O3^i—Sr1—H2W	61.1 (4)
O3—Sr1—O3^ii	70.93 (3)	O3—Sr1—H2W	104.5 (4)
O1W^i—Sr1—O3^iii	151.49 (3)	O3^ii—Sr1—H2W	156.3 (3)
O1W—Sr1—O3^iii	88.87 (3)	O3^iii—Sr1—H2W	75.2 (3)
O3^i—Sr1—O3^iii	70.93 (3)	O2^ii—Sr1—H2W	137.5 (4)
O3—Sr1—O3^iii	132.47 (3)	O2^iii—Sr1—H2W	82.7 (3)
O3^ii—Sr1—O3^iii	90.69 (4)	C7^ii—Sr1—H2W	153.0 (4)
O1W^i—Sr1—O2^ii	84.25 (3)	C7^iii—Sr1—H2W	81.4 (3)
O1W—Sr1—O2^ii	153.63 (3)	Sr1^ii—Sr1—H2W	136.3 (4)
O3^i—Sr1—O2^ii	81.77 (2)	Ca1^ii—Sr1—H2W	136.3 (4)
O3—Sr1—O2^ii	117.77 (2)	C1—O1—H1O	106.9 (12)
O3^ii—Sr1—O2^ii	50.76 (2)	C7—O2—Ca1^ii	89.20 (6)
O3^iii—Sr1—O2^ii	73.59 (2)	C7—O2—Sr1^ii	89.20 (6)
O1W^i—Sr1—O2^iii	153.63 (3)	Ca1^ii—O2—Sr1^ii	0.0
O1W—Sr1—O2^iii	84.25 (3)	C7—O3—Sr1	150.54 (7)
O3^i—Sr1—O2^iii	117.76 (2)	C7—O3—Ca1^ii	96.64 (6)
O3—Sr1—O2^iii	81.77 (2)	Sr1—O3—Ca1^ii	109.1
O3^ii—Sr1—O2^iii	73.59 (2)	C7—O3—Sr1^ii	96.64 (6)
O3^iii—Sr1—O2^iii	50.76 (2)	Sr1—O3—Sr1^ii	109.07 (3)
O2^ii—Sr1—O2^iii	98.76 (3)	Ca1^ii—O3—Sr1^ii	0.0
O1W^i—Sr1—C7^ii	89.90 (3)	Sr1—O1W—H1W	133.8 (11)
O1W—Sr1—C7^ii	165.45 (3)	Sr1—O1W—H2W	111.4 (11)
O3^i—Sr1—C7^ii	107.12 (3)	H1W—O1W—H2W	107.9 (15)
O3—Sr1—C7^ii	95.60 (3)	O1—C1—C2	117.57 (9)
O3^ii—Sr1—C7^ii	25.43 (3)	O1—C1—C6	122.02 (9)
O3^iii—Sr1—C7^ii	78.00 (3)	C2—C1—C6	120.40 (10)
O2^ii—Sr1—C7^ii	25.83 (2)	C3—C2—C1	119.44 (10)
O2^iii—Sr1—C7^ii	82.58 (3)	C3—C2—H2	120.3
O1W^i—Sr1—C7^iii	165.45 (3)	C1—C2—H2	120.3
O1W—Sr1—C7^iii	89.90 (3)	C2—C3—C4	121.03 (10)
O3^i—Sr1—C7^iii	95.60 (3)	C2—C3—H3	119.5
O3—Sr1—C7^iii	107.12 (3)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	78.00 (3)	C5—C4—C3	119.35 (10)
O3^iii—Sr1—C7^iii	25.43 (3)	C5—C4—H4	120.3
O2^ii—Sr1—C7^iii	82.58 (3)	C3—C4—H4	120.3
O2^iii—Sr1—C7^iii	25.83 (2)	C4—C5—C6	120.78 (10)
C7^ii—Sr1—C7^iii	75.55 (4)	C4—C5—H5	119.6
O1W^i—Sr1—Sr1^ii	79.62 (2)	C6—C5—H5	119.6
O1W—Sr1—Sr1^ii	122.30 (2)	C1—C6—C5	118.91 (9)
O3^i—Sr1—Sr1^ii	161.918 (18)	C1—C6—C7	120.66 (9)
O3—Sr1—Sr1^ii	36.203 (17)	C5—C6—C7	120.43 (9)
O3^ii—Sr1—Sr1^ii	34.729 (16)	O3—C7—O2	121.02 (9)
O3^iii—Sr1—Sr1^ii	114.49 (2)	O3—C7—C6	119.87 (9)
O2^ii—Sr1—Sr1^ii	83.423 (17)	O2—C7—C6	119.10 (9)
O2^iii—Sr1—Sr1^ii	74.766 (17)	O3—C7—Ca1^ii	57.93 (5)
C7^ii—Sr1—Sr1^ii	59.63 (2)	O2—C7—Ca1^ii	64.97 (5)
C7^iii—Sr1—Sr1^ii	92.72 (2)	C6—C7—Ca1^ii	164.70 (7)
O1W^i—Sr1—Ca1^ii	79.62 (2)	O3—C7—Sr1^ii	57.93 (5)
O1W—Sr1—Ca1^ii	122.30 (2)	O2—C7—Sr1^ii	64.97 (5)
O3^i—Sr1—Ca1^ii	161.918 (18)	C6—C7—Sr1^ii	164.70 (7)
O3—Sr1—Ca1^ii	36.203 (17)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	34.729 (16)
O1—C1—C2—C3	−177.05 (9)	Sr1^ii—O3—C7—Ca1^ii	0.0
C6—C1—C2—C3	3.26 (15)	Sr1—O3—C7—Sr1^ii	−151.02 (14)
C1—C2—C3—C4	−1.53 (16)	Ca1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−0.95 (17)	Ca1^ii—O2—C7—O3	−15.32 (9)
C3—C4—C5—C6	1.72 (17)	Sr1^ii—O2—C7—O3	−15.32 (9)
O1—C1—C6—C5	177.84 (9)	Ca1^ii—O2—C7—C6	163.42 (8)
C2—C1—C6—C5	−2.49 (15)	Sr1^ii—O2—C7—C6	163.42 (8)
O1—C1—C6—C7	−1.91 (14)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C7	177.76 (9)	Ca1^ii—O2—C7—Sr1^ii	0.0
C4—C5—C6—C1	−0.02 (15)	C1—C6—C7—O3	−159.70 (9)
C4—C5—C6—C7	179.73 (10)	C5—C6—C7—O3	20.55 (14)
Sr1—O3—C7—O2	−134.61 (11)	C1—C6—C7—O2	21.55 (14)
Ca1^ii—O3—C7—O2	16.41 (10)	C5—C6—C7—O2	−158.20 (10)
Sr1^ii—O3—C7—O2	16.41 (10)	C1—C6—C7—Ca1^ii	123.1 (2)
Sr1—O3—C7—C6	46.66 (18)	C5—C6—C7—Ca1^ii	−56.7 (3)
Ca1^ii—O3—C7—C6	−162.32 (7)	C1—C6—C7—Sr1^ii	123.1 (2)
Sr1^ii—O3—C7—C6	−162.32 (7)	C5—C6—C7—Sr1^ii	−56.7 (3)
Sr1—O3—C7—Ca1^ii	−151.02 (14)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.872 (18)	1.842 (19)	2.6204 (10)	147.6 (16)
O1W—H1W···O1^iv	0.864 (19)	1.981 (19)	2.8361 (11)	169.8 (16)
O1W—H2W···O2^v	0.853 (18)	2.043 (18)	2.8820 (11)	167.6 (15)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr8020)

Crystal data

[Ca0.92Sr0.08(C7H5O3)2(H2O)2]	F(000) = 734
Mr = 354.25	Dx = 1.632 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.4344 (3) Å	Cell parameters from 11379 reflections
b = 11.4853 (2) Å	θ = 3.4–30.4°
c = 7.6417 (2) Å	µ = 0.75 mm^−1
β = 91.785 (2)°	T = 150 K
V = 1441.70 (5) Å^3	Prism, colourless
Z = 4	0.35 × 0.28 × 0.08 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1568 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.030
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.802, Tmax = 1.000	k = −14→14
16552 measured reflections	l = −9→9
1642 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.021	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.053	w = 1/[σ^2(Fo^2) + (0.0238P)^2 + 1.0809P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
1642 reflections	Δρmax = 0.31 e Å^−3
118 parameters	Δρmin = −0.23 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44923 (2)	−0.2500	0.01030 (10)	0.083 (2)
Ca1	0.5000	0.44923 (2)	−0.2500	0.01030 (10)	0.917 (2)
O1	0.25630 (5)	0.25391 (7)	0.26823 (11)	0.01854 (19)
O2	0.37832 (5)	0.40026 (7)	0.26855 (10)	0.01658 (18)
O3	0.45479 (5)	0.39771 (7)	0.03630 (10)	0.01642 (18)
O1W	0.39865 (5)	0.32276 (8)	−0.37365 (12)	0.0213 (2)
C1	0.30175 (6)	0.18861 (9)	0.15851 (13)	0.0141 (2)
C2	0.27301 (7)	0.07823 (10)	0.11382 (14)	0.0183 (2)
H2	0.2222	0.0519	0.1549	0.022*
C3	0.31889 (8)	0.00733 (10)	0.00931 (15)	0.0214 (3)
H3	0.2998	−0.0687	−0.0191	0.026*
C4	0.39251 (8)	0.04538 (10)	−0.05506 (16)	0.0215 (3)
H4	0.4240	−0.0047	−0.1251	0.026*
C5	0.41944 (7)	0.15671 (10)	−0.01621 (14)	0.0171 (2)
H5	0.4689	0.1839	−0.0627	0.021*
C6	0.37448 (6)	0.22991 (9)	0.09118 (13)	0.0133 (2)
C7	0.40395 (6)	0.34932 (9)	0.13318 (13)	0.0129 (2)
H1O	0.2813 (11)	0.3191 (16)	0.288 (2)	0.039 (5)*
H1W	0.3551 (12)	0.2915 (16)	−0.339 (2)	0.043 (5)*
H2W	0.3914 (11)	0.3337 (15)	−0.481 (3)	0.043 (5)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.00968 (14)	0.01105 (15)	0.01028 (15)	0.000	0.00222 (9)	0.000
Ca1	0.00968 (14)	0.01105 (15)	0.01028 (15)	0.000	0.00222 (9)	0.000
O1	0.0159 (4)	0.0194 (4)	0.0207 (4)	−0.0038 (3)	0.0065 (3)	−0.0023 (3)
O2	0.0174 (4)	0.0164 (4)	0.0161 (4)	−0.0018 (3)	0.0038 (3)	−0.0029 (3)
O3	0.0156 (4)	0.0154 (4)	0.0186 (4)	−0.0035 (3)	0.0049 (3)	0.0004 (3)
O1W	0.0182 (4)	0.0283 (5)	0.0176 (4)	−0.0069 (3)	0.0036 (3)	0.0018 (3)
C1	0.0147 (5)	0.0159 (5)	0.0117 (5)	−0.0006 (4)	−0.0001 (4)	0.0020 (4)
C2	0.0196 (5)	0.0187 (5)	0.0165 (5)	−0.0071 (4)	−0.0007 (4)	0.0029 (4)
C3	0.0309 (6)	0.0146 (5)	0.0186 (6)	−0.0063 (5)	−0.0024 (5)	−0.0004 (4)
C4	0.0280 (6)	0.0173 (5)	0.0193 (6)	0.0020 (5)	0.0025 (5)	−0.0036 (4)
C5	0.0176 (5)	0.0173 (5)	0.0165 (5)	−0.0002 (4)	0.0030 (4)	0.0000 (4)
C6	0.0136 (5)	0.0130 (5)	0.0131 (5)	−0.0010 (4)	−0.0004 (4)	0.0010 (4)
C7	0.0104 (4)	0.0142 (5)	0.0140 (5)	0.0006 (4)	−0.0008 (4)	0.0013 (4)

Geometric parameters (Å, º)

Sr1—O1W^i	2.3830 (9)	O3—C7	1.2624 (13)
Sr1—O1W	2.3830 (9)	O3—Ca1^ii	2.4968 (8)
Sr1—O3	2.4062 (8)	O3—Sr1^ii	2.4968 (8)
Sr1—O3^i	2.4062 (8)	O1W—H1W	0.85 (2)
Sr1—O3^ii	2.4968 (8)	O1W—H2W	0.836 (19)
Sr1—O3^iii	2.4968 (8)	C1—C2	1.3917 (15)
Sr1—O2^ii	2.6506 (8)	C1—C6	1.3989 (15)
Sr1—O2^iii	2.6506 (8)	C2—C3	1.3809 (17)
Sr1—C7^ii	2.9247 (11)	C2—H2	0.9500
Sr1—C7^iii	2.9247 (11)	C3—C4	1.3907 (17)
Sr1—Sr1^ii	3.9949 (2)	C3—H3	0.9500
Sr1—Ca1^ii	3.9949 (2)	C4—C5	1.3824 (16)
Sr1—H2W	2.805 (18)	C4—H4	0.9500
O1—C1	1.3647 (13)	C5—C6	1.4015 (15)
O1—H1O	0.865 (18)	C5—H5	0.9500
O2—C7	1.2716 (13)	C6—C7	1.4862 (14)
O2—Ca1^ii	2.6505 (8)	C7—Ca1^ii	2.9247 (11)
O2—Sr1^ii	2.6505 (8)	C7—Sr1^ii	2.9247 (11)
O1W^i—Sr1—O1W	104.89 (5)	O3^iii—Sr1—Ca1^ii	114.28 (2)
O1W^i—Sr1—O3	73.82 (3)	O2^ii—Sr1—Ca1^ii	83.294 (17)
O1W—Sr1—O3	88.79 (3)	O2^iii—Sr1—Ca1^ii	74.689 (17)
O1W^i—Sr1—O3^i	88.79 (3)	C7^ii—Sr1—Ca1^ii	59.55 (2)
O1W—Sr1—O3^i	73.82 (3)	C7^iii—Sr1—Ca1^ii	92.57 (2)
O3—Sr1—O3^i	151.53 (4)	Sr1^ii—Sr1—Ca1^ii	0.000 (7)
O1W^i—Sr1—O3^ii	88.84 (3)	O1W^i—Sr1—H2W	112.6 (4)
O1W—Sr1—O3^ii	151.47 (3)	O1W—Sr1—H2W	16.0 (4)
O3—Sr1—O3^ii	70.88 (3)	O3—Sr1—H2W	104.4 (4)
O3^i—Sr1—O3^ii	132.36 (3)	O3^i—Sr1—H2W	61.3 (4)
O1W^i—Sr1—O3^iii	151.47 (3)	O3^ii—Sr1—H2W	156.3 (4)
O1W—Sr1—O3^iii	88.84 (3)	O3^iii—Sr1—H2W	75.6 (4)
O3—Sr1—O3^iii	132.36 (3)	O2^ii—Sr1—H2W	137.8 (4)
O3^i—Sr1—O3^iii	70.88 (3)	O2^iii—Sr1—H2W	82.9 (4)
O3^ii—Sr1—O3^iii	90.48 (4)	C7^ii—Sr1—H2W	153.3 (4)
O1W^i—Sr1—O2^ii	84.24 (3)	C7^iii—Sr1—H2W	81.7 (4)
O1W—Sr1—O2^ii	153.57 (3)	Sr1^ii—Sr1—H2W	136.2 (4)
O3—Sr1—O2^ii	117.64 (2)	Ca1^ii—Sr1—H2W	136.2 (4)
O3^i—Sr1—O2^ii	81.77 (2)	C1—O1—H1O	108.5 (12)
O3^ii—Sr1—O2^ii	50.66 (2)	C7—O2—Ca1^ii	89.25 (6)
O3^iii—Sr1—O2^ii	73.47 (3)	C7—O2—Sr1^ii	89.25 (6)
O1W^i—Sr1—O2^iii	153.57 (3)	Ca1^ii—O2—Sr1^ii	0.0
O1W—Sr1—O2^iii	84.24 (3)	C7—O3—Sr1	150.49 (7)
O3—Sr1—O2^iii	81.77 (2)	C7—O3—Ca1^ii	96.62 (6)
O3^i—Sr1—O2^iii	117.64 (2)	Sr1—O3—Ca1^ii	109.1
O3^ii—Sr1—O2^iii	73.47 (3)	C7—O3—Sr1^ii	96.62 (6)
O3^iii—Sr1—O2^iii	50.66 (2)	Sr1—O3—Sr1^ii	109.12 (3)
O2^ii—Sr1—O2^iii	98.58 (3)	Ca1^ii—O3—Sr1^ii	0.0
O1W^i—Sr1—C7^ii	89.84 (3)	Sr1—O1W—H1W	136.1 (12)
O1W—Sr1—C7^ii	165.27 (3)	Sr1—O1W—H2W	112.0 (12)
O3—Sr1—C7^ii	95.51 (3)	H1W—O1W—H2W	105.8 (16)
O3^i—Sr1—C7^ii	107.04 (3)	O1—C1—C2	117.60 (10)
O3^ii—Sr1—C7^ii	25.39 (3)	O1—C1—C6	122.00 (9)
O3^iii—Sr1—C7^ii	77.84 (3)	C2—C1—C6	120.40 (10)
O2^ii—Sr1—C7^ii	25.77 (3)	C3—C2—C1	119.46 (10)
O2^iii—Sr1—C7^ii	82.45 (3)	C3—C2—H2	120.3
O1W^i—Sr1—C7^iii	165.27 (3)	C1—C2—H2	120.3
O1W—Sr1—C7^iii	89.84 (3)	C2—C3—C4	121.07 (10)
O3—Sr1—C7^iii	107.04 (3)	C2—C3—H3	119.5
O3^i—Sr1—C7^iii	95.51 (3)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	77.84 (3)	C5—C4—C3	119.40 (11)
O3^iii—Sr1—C7^iii	25.39 (3)	C5—C4—H4	120.3
O2^ii—Sr1—C7^iii	82.45 (3)	C3—C4—H4	120.3
O2^iii—Sr1—C7^iii	25.77 (3)	C4—C5—C6	120.63 (10)
C7^ii—Sr1—C7^iii	75.42 (4)	C4—C5—H5	119.7
O1W^i—Sr1—Sr1^ii	79.60 (2)	C6—C5—H5	119.7
O1W—Sr1—Sr1^ii	122.44 (2)	C1—C6—C5	118.95 (10)
O3—Sr1—Sr1^ii	36.194 (18)	C1—C6—C7	120.66 (9)
O3^i—Sr1—Sr1^ii	161.916 (19)	C5—C6—C7	120.39 (9)
O3^ii—Sr1—Sr1^ii	34.688 (17)	O3—C7—O2	121.11 (10)
O3^iii—Sr1—Sr1^ii	114.28 (2)	O3—C7—C6	119.79 (9)
O2^ii—Sr1—Sr1^ii	83.294 (17)	O2—C7—C6	119.09 (9)
O2^iii—Sr1—Sr1^ii	74.689 (17)	O3—C7—Ca1^ii	57.99 (5)
C7^ii—Sr1—Sr1^ii	59.55 (2)	O2—C7—Ca1^ii	64.98 (5)
C7^iii—Sr1—Sr1^ii	92.57 (2)	C6—C7—Ca1^ii	164.81 (7)
O1W^i—Sr1—Ca1^ii	79.60 (2)	O3—C7—Sr1^ii	57.99 (5)
O1W—Sr1—Ca1^ii	122.44 (2)	O2—C7—Sr1^ii	64.98 (5)
O3—Sr1—Ca1^ii	36.194 (18)	C6—C7—Sr1^ii	164.81 (7)
O3^i—Sr1—Ca1^ii	161.916 (19)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	34.688 (17)
O1—C1—C2—C3	−177.19 (10)	Sr1^ii—O3—C7—Ca1^ii	0.0
C6—C1—C2—C3	3.20 (16)	Sr1—O3—C7—Sr1^ii	−150.97 (15)
C1—C2—C3—C4	−1.38 (17)	Ca1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−1.13 (18)	Ca1^ii—O2—C7—O3	−15.25 (10)
C3—C4—C5—C6	1.85 (17)	Sr1^ii—O2—C7—O3	−15.25 (10)
O1—C1—C6—C5	177.92 (10)	Ca1^ii—O2—C7—C6	163.56 (8)
C2—C1—C6—C5	−2.49 (15)	Sr1^ii—O2—C7—C6	163.56 (8)
O1—C1—C6—C7	−1.84 (15)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C7	177.75 (9)	Ca1^ii—O2—C7—Sr1^ii	0.0
C4—C5—C6—C1	−0.05 (16)	C1—C6—C7—O3	−159.75 (10)
C4—C5—C6—C7	179.71 (10)	C5—C6—C7—O3	20.50 (15)
Sr1—O3—C7—O2	−134.65 (12)	C1—C6—C7—O2	21.43 (15)
Ca1^ii—O3—C7—O2	16.32 (11)	C5—C6—C7—O2	−158.32 (10)
Sr1^ii—O3—C7—O2	16.32 (11)	C1—C6—C7—Ca1^ii	123.1 (3)
Sr1—O3—C7—C6	46.55 (19)	C5—C6—C7—Ca1^ii	−56.6 (3)
Ca1^ii—O3—C7—C6	−162.47 (8)	C1—C6—C7—Sr1^ii	123.1 (3)
Sr1^ii—O3—C7—C6	−162.47 (8)	C5—C6—C7—Sr1^ii	−56.6 (3)
Sr1—O3—C7—Ca1^ii	−150.97 (15)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.865 (18)	1.857 (18)	2.6165 (11)	145.5 (16)
O1W—H1W···O1^iv	0.85 (2)	2.00 (2)	2.8350 (11)	169.7 (17)
O1W—H2W···O2^v	0.836 (19)	2.06 (2)	2.8849 (12)	166.8 (17)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr7030)

Crystal data

[Ca0.83Sr0.17(C7H5O3)2(H2O)2]	F(000) = 740
Mr = 358.18	Dx = 1.632 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.4921 (10) Å	Cell parameters from 2211 reflections
b = 11.5345 (8) Å	θ = 3.4–30.1°
c = 7.6679 (5) Å	µ = 1.01 mm^−1
β = 91.838 (6)°	T = 150 K
V = 1457.90 (16) Å^3	Cut prism, colourless
Z = 4	0.26 × 0.22 × 0.12 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1494 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.032
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→18
Tmin = 0.896, Tmax = 1.000	k = −12→14
3241 measured reflections	l = −9→9
1659 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.036	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.093	w = 1/[σ^2(Fo^2) + (0.0457P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
1659 reflections	Δρmax = 0.37 e Å^−3
118 parameters	Δρmin = −0.38 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44817 (4)	−0.2500	0.01289 (17)	0.165 (3)
Ca1	0.5000	0.44817 (4)	−0.2500	0.01289 (17)	0.835 (3)
O1	0.25637 (7)	0.25373 (13)	0.26791 (18)	0.0219 (3)
O2	0.37813 (7)	0.39984 (12)	0.26805 (17)	0.0196 (3)
O3	0.45477 (7)	0.39682 (12)	0.03736 (17)	0.0205 (3)
O1W	0.39825 (8)	0.32205 (14)	−0.3747 (2)	0.0264 (4)
C1	0.30155 (10)	0.18853 (17)	0.1580 (2)	0.0176 (4)
C2	0.27293 (11)	0.07830 (19)	0.1139 (2)	0.0217 (4)
H2	0.2225	0.0520	0.1553	0.026*
C3	0.31847 (12)	0.00760 (18)	0.0095 (3)	0.0238 (5)
H3	0.2993	−0.0680	−0.0189	0.029*
C4	0.39199 (13)	0.04538 (18)	−0.0547 (3)	0.0248 (5)
H4	0.4233	−0.0044	−0.1247	0.030*
C5	0.41889 (11)	0.15622 (17)	−0.0154 (2)	0.0203 (4)
H5	0.4683	0.1830	−0.0615	0.024*
C6	0.37431 (10)	0.22961 (17)	0.0915 (2)	0.0162 (4)
C7	0.40362 (10)	0.34874 (16)	0.1336 (2)	0.0158 (4)
H1O	0.2801 (18)	0.321 (3)	0.280 (4)	0.056 (9)*
H1W	0.3554 (16)	0.290 (2)	−0.331 (3)	0.046 (8)*
H2W	0.3898 (16)	0.329 (2)	−0.486 (4)	0.046 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.0097 (2)	0.0165 (3)	0.0126 (2)	0.000	0.00114 (15)	0.000
Ca1	0.0097 (2)	0.0165 (3)	0.0126 (2)	0.000	0.00114 (15)	0.000
O1	0.0170 (6)	0.0246 (8)	0.0244 (7)	−0.0032 (6)	0.0064 (5)	−0.0028 (6)
O2	0.0178 (6)	0.0214 (8)	0.0196 (7)	−0.0031 (6)	0.0032 (5)	−0.0026 (6)
O3	0.0155 (6)	0.0224 (8)	0.0238 (7)	−0.0032 (5)	0.0042 (5)	0.0006 (6)
O1W	0.0192 (7)	0.0375 (9)	0.0226 (8)	−0.0068 (7)	0.0032 (6)	0.0037 (7)
C1	0.0160 (8)	0.0213 (10)	0.0153 (8)	0.0006 (8)	−0.0014 (7)	0.0019 (8)
C2	0.0202 (9)	0.0258 (10)	0.0190 (9)	−0.0072 (8)	−0.0010 (7)	0.0032 (9)
C3	0.0322 (10)	0.0177 (10)	0.0211 (10)	−0.0061 (9)	−0.0057 (8)	0.0012 (9)
C4	0.0309 (11)	0.0229 (11)	0.0207 (10)	0.0027 (8)	0.0020 (9)	−0.0028 (8)
C5	0.0189 (8)	0.0224 (10)	0.0197 (9)	−0.0002 (8)	0.0015 (7)	0.0004 (8)
C6	0.0147 (8)	0.0185 (9)	0.0154 (8)	−0.0011 (7)	−0.0015 (7)	0.0006 (8)
C7	0.0097 (7)	0.0191 (9)	0.0182 (9)	0.0020 (7)	−0.0029 (7)	0.0006 (8)

Geometric parameters (Å, º)

Sr1—O1W	2.3968 (15)	O3—C7	1.266 (2)
Sr1—O1W^i	2.3968 (15)	O3—Ca1^ii	2.5166 (14)
Sr1—O3	2.4224 (13)	O3—Sr1^ii	2.5166 (14)
Sr1—O3^i	2.4224 (13)	O1W—H1W	0.87 (3)
Sr1—O3^ii	2.5166 (14)	O1W—H2W	0.86 (3)
Sr1—O3^iii	2.5166 (14)	C1—C2	1.394 (3)
Sr1—O2^ii	2.6739 (13)	C1—C6	1.401 (2)
Sr1—O2^iii	2.6739 (13)	C2—C3	1.381 (3)
Sr1—C7^ii	2.9529 (19)	C2—H2	0.9500
Sr1—C7^iii	2.9529 (19)	C3—C4	1.393 (3)
Sr1—Sr1^ii	4.0160 (4)	C3—H3	0.9500
Sr1—Ca1^ii	4.0160 (4)	C4—C5	1.383 (3)
Sr1—H2W	2.87 (3)	C4—H4	0.9500
O1—C1	1.368 (2)	C5—C6	1.403 (3)
O1—H1O	0.87 (3)	C5—H5	0.9500
O2—C7	1.271 (2)	C6—C7	1.489 (3)
O2—Ca1^ii	2.6740 (13)	C7—Ca1^ii	2.9529 (19)
O2—Sr1^ii	2.6740 (13)	C7—Sr1^ii	2.9529 (19)
O1W—Sr1—O1W^i	105.26 (8)	O3^iii—Sr1—Ca1^ii	113.45 (4)
O1W—Sr1—O3	89.00 (5)	O2^ii—Sr1—Ca1^ii	82.95 (3)
O1W^i—Sr1—O3	73.78 (5)	O2^iii—Sr1—Ca1^ii	74.48 (3)
O1W—Sr1—O3^i	73.78 (5)	C7^ii—Sr1—Ca1^ii	59.45 (4)
O1W^i—Sr1—O3^i	89.00 (5)	C7^iii—Sr1—Ca1^ii	92.06 (4)
O3—Sr1—O3^i	151.69 (7)	Sr1^ii—Sr1—Ca1^ii	0.0
O1W—Sr1—O3^ii	151.52 (4)	O1W—Sr1—H2W	15.7 (6)
O1W^i—Sr1—O3^ii	89.05 (5)	O1W^i—Sr1—H2W	112.4 (6)
O3—Sr1—O3^ii	71.21 (5)	O3—Sr1—H2W	104.4 (6)
O3^i—Sr1—O3^ii	132.03 (5)	O3^i—Sr1—H2W	61.2 (5)
O1W—Sr1—O3^iii	89.05 (5)	O3^ii—Sr1—H2W	156.4 (6)
O1W^i—Sr1—O3^iii	151.52 (5)	O3^iii—Sr1—H2W	76.4 (6)
O3—Sr1—O3^iii	132.03 (5)	O2^ii—Sr1—H2W	138.0 (6)
O3^i—Sr1—O3^iii	71.21 (5)	O2^iii—Sr1—H2W	83.4 (6)
O3^ii—Sr1—O3^iii	89.46 (7)	C7^ii—Sr1—H2W	153.4 (6)
O1W—Sr1—O2^ii	153.52 (5)	C7^iii—Sr1—H2W	82.3 (6)
O1W^i—Sr1—O2^ii	84.31 (5)	Sr1^ii—Sr1—H2W	136.4 (5)
O3—Sr1—O2^ii	117.47 (4)	Ca1^ii—Sr1—H2W	136.4 (5)
O3^i—Sr1—O2^ii	81.91 (4)	C1—O1—H1O	107.5 (19)
O3^ii—Sr1—O2^ii	50.21 (4)	C7—O2—Ca1^ii	89.62 (10)
O3^iii—Sr1—O2^ii	73.04 (4)	C7—O2—Sr1^ii	89.62 (10)
O1W—Sr1—O2^iii	84.31 (5)	Ca1^ii—O2—Sr1^ii	0.0
O1W^i—Sr1—O2^iii	153.52 (5)	C7—O3—Sr1	150.16 (12)
O3—Sr1—O2^iii	81.91 (4)	C7—O3—Ca1^ii	97.05 (11)
O3^i—Sr1—O2^iii	117.47 (4)	Sr1—O3—Ca1^ii	108.8
O3^ii—Sr1—O2^iii	73.04 (4)	C7—O3—Sr1^ii	97.05 (11)
O3^iii—Sr1—O2^iii	50.21 (4)	Sr1—O3—Sr1^ii	108.79 (5)
O2^ii—Sr1—O2^iii	98.07 (6)	Ca1^ii—O3—Sr1^ii	0.0
O1W—Sr1—C7^ii	164.87 (5)	Sr1—O1W—H1W	132.2 (17)
O1W^i—Sr1—C7^ii	89.87 (5)	Sr1—O1W—H2W	115.4 (18)
O3—Sr1—C7^ii	95.59 (5)	H1W—O1W—H2W	108 (2)
O3^i—Sr1—C7^ii	106.89 (5)	O1—C1—C2	117.64 (16)
O3^ii—Sr1—C7^ii	25.19 (4)	O1—C1—C6	121.87 (17)
O3^iii—Sr1—C7^ii	77.16 (5)	C2—C1—C6	120.48 (18)
O2^ii—Sr1—C7^ii	25.49 (4)	C3—C2—C1	119.53 (17)
O2^iii—Sr1—C7^ii	82.09 (5)	C3—C2—H2	120.2
O1W—Sr1—C7^iii	89.87 (5)	C1—C2—H2	120.2
O1W^i—Sr1—C7^iii	164.87 (5)	C2—C3—C4	121.04 (19)
O3—Sr1—C7^iii	106.89 (5)	C2—C3—H3	119.5
O3^i—Sr1—C7^iii	95.60 (5)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	77.16 (5)	C5—C4—C3	119.26 (19)
O3^iii—Sr1—C7^iii	25.19 (4)	C5—C4—H4	120.4
O2^ii—Sr1—C7^iii	82.09 (5)	C3—C4—H4	120.4
O2^iii—Sr1—C7^iii	25.49 (4)	C4—C5—C6	120.96 (17)
C7^ii—Sr1—C7^iii	75.01 (7)	C4—C5—H5	119.5
O1W—Sr1—Sr1^ii	122.70 (4)	C6—C5—H5	119.5
O1W^i—Sr1—Sr1^ii	79.70 (4)	C1—C6—C5	118.66 (17)
O3—Sr1—Sr1^ii	36.39 (3)	C1—C6—C7	120.61 (16)
O3^i—Sr1—Sr1^ii	161.92 (3)	C5—C6—C7	120.73 (16)
O3^ii—Sr1—Sr1^ii	34.82 (3)	O3—C7—O2	120.89 (17)
O3^iii—Sr1—Sr1^ii	113.45 (4)	O3—C7—C6	119.73 (16)
O2^ii—Sr1—Sr1^ii	82.95 (3)	O2—C7—C6	119.36 (15)
O2^iii—Sr1—Sr1^ii	74.48 (3)	O3—C7—Ca1^ii	57.76 (9)
C7^ii—Sr1—Sr1^ii	59.45 (4)	O2—C7—Ca1^ii	64.89 (9)
C7^iii—Sr1—Sr1^ii	92.06 (4)	C6—C7—Ca1^ii	164.95 (11)
O1W—Sr1—Ca1^ii	122.70 (4)	O3—C7—Sr1^ii	57.76 (9)
O1W^i—Sr1—Ca1^ii	79.70 (4)	O2—C7—Sr1^ii	64.89 (9)
O3—Sr1—Ca1^ii	36.39 (3)	C6—C7—Sr1^ii	164.95 (11)
O3^i—Sr1—Ca1^ii	161.92 (3)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	34.82 (3)
O1—C1—C2—C3	−177.15 (17)	Sr1^ii—O3—C7—Ca1^ii	0.0
C6—C1—C2—C3	2.6 (3)	Sr1—O3—C7—Sr1^ii	−150.2 (3)
C1—C2—C3—C4	−1.0 (3)	Ca1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−1.1 (3)	Ca1^ii—O2—C7—O3	−14.77 (16)
C3—C4—C5—C6	1.7 (3)	Sr1^ii—O2—C7—O3	−14.77 (16)
O1—C1—C6—C5	177.71 (16)	Ca1^ii—O2—C7—C6	163.75 (14)
C2—C1—C6—C5	−2.0 (3)	Sr1^ii—O2—C7—C6	163.75 (14)
O1—C1—C6—C7	−2.3 (3)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C7	177.94 (16)	Ca1^ii—O2—C7—Sr1^ii	0.0
C4—C5—C6—C1	−0.1 (3)	C1—C6—C7—O3	−159.89 (17)
C4—C5—C6—C7	179.91 (17)	C5—C6—C7—O3	20.1 (3)
Sr1—O3—C7—O2	−134.4 (2)	C1—C6—C7—O2	21.6 (3)
Ca1^ii—O3—C7—O2	15.83 (17)	C5—C6—C7—O2	−158.43 (17)
Sr1^ii—O3—C7—O2	15.83 (17)	C1—C6—C7—Ca1^ii	124.1 (4)
Sr1—O3—C7—C6	47.1 (3)	C5—C6—C7—Ca1^ii	−55.9 (5)
Ca1^ii—O3—C7—C6	−162.68 (13)	C1—C6—C7—Sr1^ii	124.1 (4)
Sr1^ii—O3—C7—C6	−162.68 (13)	C5—C6—C7—Sr1^ii	−55.9 (5)
Sr1—O3—C7—Ca1^ii	−150.2 (3)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.87 (3)	1.86 (3)	2.6216 (18)	145 (3)
O1W—H1W···O1^iv	0.87 (3)	1.99 (3)	2.8409 (19)	166 (3)
O1W—H2W···O2^v	0.86 (3)	2.06 (3)	2.891 (2)	161 (3)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr6040)

Crystal data

[Ca0.69Sr0.31(C7H5O3)2(H2O)2]	F(000) = 750
Mr = 364.90	Dx = 1.653 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.5626 (13) Å	Cell parameters from 5800 reflections
b = 11.4921 (10) Å	θ = 3.4–28.9°
c = 7.7041 (7) Å	µ = 1.47 mm^−1
β = 91.588 (8)°	T = 150 K
V = 1465.8 (2) Å^3	Cut prism, colourless
Z = 4	0.30 × 0.20 × 0.10 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1576 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.035
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.845, Tmax = 1.000	k = −14→14
9041 measured reflections	l = −9→10
1656 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.024	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.056	w = 1/[σ^2(Fo^2) + (0.0227P)^2 + 0.9652P] where P = (Fo^2 + 2Fc^2)/3
S = 1.11	(Δ/σ)max = 0.001
1656 reflections	Δρmax = 0.28 e Å^−3
118 parameters	Δρmin = −0.20 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44698 (2)	−0.2500	0.01216 (10)	0.306 (3)
Ca1	0.5000	0.44698 (2)	−0.2500	0.01216 (10)	0.694 (3)
O1	0.25637 (6)	0.25381 (9)	0.26752 (13)	0.0210 (2)
O2	0.37777 (6)	0.39961 (8)	0.26740 (13)	0.0196 (2)
O3	0.45477 (6)	0.39600 (8)	0.03791 (13)	0.0201 (2)
O1W	0.39752 (7)	0.32033 (10)	−0.37681 (16)	0.0260 (3)
C1	0.30144 (8)	0.18819 (12)	0.15846 (17)	0.0160 (3)
C2	0.27255 (9)	0.07810 (12)	0.11375 (19)	0.0201 (3)
H2	0.2220	0.0521	0.1544	0.024*
C3	0.31787 (10)	0.00708 (13)	0.00995 (19)	0.0238 (3)
H3	0.2988	−0.0687	−0.0182	0.029*
C4	0.39121 (9)	0.04474 (13)	−0.0543 (2)	0.0237 (3)
H4	0.4222	−0.0052	−0.1246	0.028*
C5	0.41838 (9)	0.15549 (12)	−0.01466 (19)	0.0196 (3)
H5	0.4678	0.1821	−0.0603	0.023*
C6	0.37401 (8)	0.22901 (12)	0.09187 (17)	0.0152 (3)
C7	0.40357 (8)	0.34819 (11)	0.13391 (18)	0.0152 (3)
H1O	0.2827 (13)	0.3191 (19)	0.284 (3)	0.049 (6)*
H1W	0.3521 (15)	0.290 (2)	−0.337 (3)	0.062 (7)*
H2W	0.3920 (12)	0.3345 (18)	−0.490 (3)	0.046 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01084 (15)	0.01233 (15)	0.01342 (16)	0.000	0.00272 (10)	0.000
Ca1	0.01084 (15)	0.01233 (15)	0.01342 (16)	0.000	0.00272 (10)	0.000
O1	0.0183 (5)	0.0206 (5)	0.0245 (6)	−0.0042 (4)	0.0069 (4)	−0.0028 (4)
O2	0.0191 (5)	0.0178 (5)	0.0222 (5)	−0.0023 (4)	0.0040 (4)	−0.0033 (4)
O3	0.0178 (5)	0.0169 (5)	0.0260 (6)	−0.0037 (4)	0.0066 (4)	0.0000 (4)
O1W	0.0217 (6)	0.0334 (6)	0.0232 (6)	−0.0055 (5)	0.0052 (5)	0.0041 (5)
C1	0.0163 (6)	0.0175 (7)	0.0140 (7)	−0.0003 (5)	0.0002 (5)	0.0024 (5)
C2	0.0219 (7)	0.0199 (7)	0.0185 (7)	−0.0068 (6)	−0.0002 (6)	0.0033 (6)
C3	0.0355 (8)	0.0159 (7)	0.0199 (8)	−0.0068 (6)	−0.0022 (6)	−0.0001 (6)
C4	0.0301 (8)	0.0194 (7)	0.0217 (8)	0.0018 (6)	0.0032 (6)	−0.0031 (6)
C5	0.0188 (7)	0.0196 (7)	0.0204 (7)	0.0002 (5)	0.0028 (6)	0.0003 (6)
C6	0.0150 (6)	0.0149 (6)	0.0157 (7)	−0.0012 (5)	−0.0001 (5)	0.0013 (5)
C7	0.0114 (6)	0.0151 (6)	0.0192 (7)	0.0004 (5)	−0.0006 (5)	0.0014 (5)

Geometric parameters (Å, º)

Sr1—O1W^i	2.4211 (11)	O3—C7	1.2660 (16)
Sr1—O1W	2.4211 (11)	O3—Ca1^ii	2.5336 (10)
Sr1—O3	2.4324 (10)	O3—Sr1^ii	2.5336 (10)
Sr1—O3^i	2.4324 (10)	O1W—H1W	0.89 (3)
Sr1—O3^ii	2.5336 (10)	O1W—H2W	0.89 (2)
Sr1—O3^iii	2.5336 (10)	C1—C2	1.3925 (19)
Sr1—O2^ii	2.6907 (10)	C1—C6	1.4008 (19)
Sr1—O2^iii	2.6907 (10)	C2—C3	1.379 (2)
Sr1—C7^ii	2.9686 (13)	C2—H2	0.9500
Sr1—C7^iii	2.9686 (13)	C3—C4	1.393 (2)
Sr1—Sr1^ii	4.0402 (4)	C3—H3	0.9500
Sr1—Ca1^ii	4.0402 (4)	C4—C5	1.381 (2)
Sr1—H2W	2.85 (2)	C4—H4	0.9500
O1—C1	1.3662 (17)	C5—C6	1.4002 (19)
O1—H1O	0.87 (2)	C5—H5	0.9500
O2—C7	1.2703 (17)	C6—C7	1.4872 (18)
O2—Ca1^ii	2.6906 (10)	C7—Ca1^ii	2.9686 (13)
O2—Sr1^ii	2.6906 (10)	C7—Sr1^ii	2.9686 (13)
O1W^i—Sr1—O1W	106.09 (6)	O3^iii—Sr1—Ca1^ii	113.09 (3)
O1W^i—Sr1—O3	73.59 (4)	O2^ii—Sr1—Ca1^ii	82.52 (2)
O1W—Sr1—O3	89.60 (4)	O2^iii—Sr1—Ca1^ii	74.63 (2)
O1W^i—Sr1—O3^i	89.60 (4)	C7^ii—Sr1—Ca1^ii	59.19 (3)
O1W—Sr1—O3^i	73.59 (4)	C7^iii—Sr1—Ca1^ii	91.94 (3)
O3—Sr1—O3^i	152.13 (5)	Sr1^ii—Sr1—Ca1^ii	0.0
O1W^i—Sr1—O3^ii	88.65 (4)	O1W^i—Sr1—H2W	114.2 (4)
O1W—Sr1—O3^ii	151.62 (4)	O1W—Sr1—H2W	17.1 (4)
O3—Sr1—O3^ii	71.12 (4)	O3—Sr1—H2W	106.2 (5)
O3^i—Sr1—O3^ii	131.81 (3)	O3^i—Sr1—H2W	60.1 (4)
O1W^i—Sr1—O3^iii	151.62 (4)	O3^ii—Sr1—H2W	155.7 (4)
O1W—Sr1—O3^iii	88.65 (4)	O3^iii—Sr1—H2W	74.6 (4)
O3—Sr1—O3^iii	131.81 (3)	O2^ii—Sr1—H2W	136.4 (5)
O3^i—Sr1—O3^iii	71.12 (4)	O2^iii—Sr1—H2W	82.5 (4)
O3^ii—Sr1—O3^iii	89.17 (5)	C7^ii—Sr1—H2W	151.5 (4)
O1W^i—Sr1—O2^ii	83.91 (3)	C7^iii—Sr1—H2W	80.9 (4)
O1W—Sr1—O2^ii	153.36 (4)	Sr1^ii—Sr1—H2W	137.7 (4)
O3—Sr1—O2^ii	117.03 (3)	Ca1^ii—Sr1—H2W	137.7 (4)
O3^i—Sr1—O2^ii	82.02 (3)	C1—O1—H1O	106.5 (14)
O3^ii—Sr1—O2^ii	49.91 (3)	C7—O2—Ca1^ii	89.66 (8)
O3^iii—Sr1—O2^ii	73.18 (3)	C7—O2—Sr1^ii	89.66 (8)
O1W^i—Sr1—O2^iii	153.36 (4)	Ca1^ii—O2—Sr1^ii	0.0
O1W—Sr1—O2^iii	83.92 (3)	C7—O3—Sr1	149.93 (9)
O3—Sr1—O2^iii	82.02 (3)	C7—O3—Ca1^ii	97.08 (8)
O3^i—Sr1—O2^iii	117.03 (3)	Sr1—O3—Ca1^ii	108.9
O3^ii—Sr1—O2^iii	73.18 (3)	C7—O3—Sr1^ii	97.08 (8)
O3^iii—Sr1—O2^iii	49.91 (3)	Sr1—O3—Sr1^ii	108.88 (4)
O2^ii—Sr1—O2^iii	98.12 (4)	Ca1^ii—O3—Sr1^ii	0.0
O1W^i—Sr1—C7^ii	89.42 (4)	Sr1—O1W—H1W	133.3 (15)
O1W—Sr1—C7^ii	164.48 (4)	Sr1—O1W—H2W	109.7 (13)
O3—Sr1—C7^ii	95.33 (3)	H1W—O1W—H2W	110.1 (19)
O3^i—Sr1—C7^ii	106.80 (4)	O1—C1—C2	117.63 (12)
O3^ii—Sr1—C7^ii	25.04 (3)	O1—C1—C6	121.97 (12)
O3^iii—Sr1—C7^ii	77.09 (4)	C2—C1—C6	120.40 (13)
O2^ii—Sr1—C7^ii	25.34 (3)	C3—C2—C1	119.48 (13)
O2^iii—Sr1—C7^ii	82.22 (3)	C3—C2—H2	120.3
O1W^i—Sr1—C7^iii	164.48 (4)	C1—C2—H2	120.3
O1W—Sr1—C7^iii	89.42 (4)	C2—C3—C4	121.07 (14)
O3—Sr1—C7^iii	106.80 (4)	C2—C3—H3	119.5
O3^i—Sr1—C7^iii	95.33 (4)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	77.09 (4)	C5—C4—C3	119.32 (14)
O3^iii—Sr1—C7^iii	25.04 (3)	C5—C4—H4	120.3
O2^ii—Sr1—C7^iii	82.22 (3)	C3—C4—H4	120.3
O2^iii—Sr1—C7^iii	25.34 (3)	C4—C5—C6	120.82 (13)
C7^ii—Sr1—C7^iii	75.08 (5)	C4—C5—H5	119.6
O1W^i—Sr1—Sr1^ii	79.35 (3)	C6—C5—H5	119.6
O1W—Sr1—Sr1^ii	123.20 (3)	C5—C6—C1	118.83 (13)
O3—Sr1—Sr1^ii	36.40 (2)	C5—C6—C7	120.56 (12)
O3^i—Sr1—Sr1^ii	161.85 (2)	C1—C6—C7	120.62 (12)
O3^ii—Sr1—Sr1^ii	34.73 (2)	O3—C7—O2	121.12 (12)
O3^iii—Sr1—Sr1^ii	113.09 (3)	O3—C7—C6	119.62 (12)
O2^ii—Sr1—Sr1^ii	82.52 (2)	O2—C7—C6	119.25 (12)
O2^iii—Sr1—Sr1^ii	74.63 (2)	O3—C7—Ca1^ii	57.88 (7)
C7^ii—Sr1—Sr1^ii	59.19 (3)	O2—C7—Ca1^ii	65.01 (7)
C7^iii—Sr1—Sr1^ii	91.94 (3)	C6—C7—Ca1^ii	165.24 (9)
O1W^i—Sr1—Ca1^ii	79.35 (3)	O3—C7—Sr1^ii	57.88 (7)
O1W—Sr1—Ca1^ii	123.20 (3)	O2—C7—Sr1^ii	65.01 (7)
O3—Sr1—Ca1^ii	36.40 (2)	C6—C7—Sr1^ii	165.24 (9)
O3^i—Sr1—Ca1^ii	161.85 (2)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	34.73 (2)
O1—C1—C2—C3	−177.25 (13)	Sr1^ii—O3—C7—Ca1^ii	0.0
C6—C1—C2—C3	3.1 (2)	Sr1—O3—C7—Sr1^ii	−149.92 (19)
C1—C2—C3—C4	−1.5 (2)	Ca1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−0.7 (2)	Ca1^ii—O2—C7—O3	−14.85 (13)
C3—C4—C5—C6	1.4 (2)	Sr1^ii—O2—C7—O3	−14.85 (13)
C4—C5—C6—C1	0.2 (2)	Ca1^ii—O2—C7—C6	164.10 (10)
C4—C5—C6—C7	−179.95 (13)	Sr1^ii—O2—C7—C6	164.10 (10)
O1—C1—C6—C5	177.92 (12)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C5	−2.5 (2)	Ca1^ii—O2—C7—Sr1^ii	0.0
O1—C1—C6—C7	−1.9 (2)	C5—C6—C7—O3	20.16 (19)
C2—C1—C6—C7	177.69 (12)	C1—C6—C7—O3	−160.01 (13)
Sr1—O3—C7—O2	−134.00 (15)	C5—C6—C7—O2	−158.80 (13)
Ca1^ii—O3—C7—O2	15.92 (13)	C1—C6—C7—O2	21.03 (19)
Sr1^ii—O3—C7—O2	15.92 (13)	C5—C6—C7—Ca1^ii	−55.8 (4)
Sr1—O3—C7—C6	47.1 (2)	C1—C6—C7—Ca1^ii	124.0 (3)
Ca1^ii—O3—C7—C6	−163.03 (10)	C5—C6—C7—Sr1^ii	−55.8 (4)
Sr1^ii—O3—C7—C6	−163.03 (10)	C1—C6—C7—Sr1^ii	124.0 (3)
Sr1—O3—C7—Ca1^ii	−149.92 (19)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.87 (2)	1.83 (2)	2.6174 (14)	148 (2)
O1W—H1W···O1^iv	0.89 (3)	1.95 (3)	2.8372 (15)	170 (2)
O1W—H2W···O2^v	0.89 (2)	2.02 (2)	2.8984 (16)	168.7 (19)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr5050)

Crystal data

[Ca0.47Sr0.53(C7H5O3)2(H2O)2]	F(000) = 766
Mr = 375.48	Dx = 1.686 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.5994 (10) Å	Cell parameters from 4653 reflections
b = 11.4832 (6) Å	θ = 3.4–30.1°
c = 7.7650 (5) Å	µ = 2.17 mm^−1
β = 91.555 (5)°	T = 150 K
V = 1479.57 (15) Å^3	Prism, colourless
Z = 4	0.30 × 0.20 × 0.10 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1546 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.046
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.847, Tmax = 1.000	k = −14→14
8207 measured reflections	l = −10→10
1691 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.027	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.058	w = 1/[σ^2(Fo^2) + (0.0194P)^2 + 0.3827P] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max < 0.001
1691 reflections	Δρmax = 0.25 e Å^−3
118 parameters	Δρmin = −0.28 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44561 (2)	−0.2500	0.01158 (11)	0.529 (3)
Ca1	0.5000	0.44561 (2)	−0.2500	0.01158 (11)	0.471 (3)
O1	0.25645 (8)	0.25386 (12)	0.26716 (17)	0.0212 (3)
O2	0.37738 (7)	0.39876 (10)	0.26651 (17)	0.0198 (3)
O3	0.45461 (7)	0.39421 (10)	0.03917 (17)	0.0204 (3)
O1W	0.39635 (9)	0.31743 (13)	−0.3803 (2)	0.0277 (4)
C1	0.30099 (11)	0.18734 (15)	0.1584 (2)	0.0165 (4)
C2	0.27182 (12)	0.07802 (15)	0.1141 (2)	0.0209 (4)
H2	0.2214	0.0522	0.1550	0.025*
C3	0.31666 (13)	0.00696 (16)	0.0102 (3)	0.0242 (5)
H3	0.2972	−0.0686	−0.0185	0.029*
C4	0.38967 (12)	0.04380 (16)	−0.0531 (3)	0.0240 (5)
H4	0.4204	−0.0065	−0.1229	0.029*
C5	0.41717 (11)	0.15415 (15)	−0.0138 (2)	0.0200 (4)
H5	0.4664	0.1805	−0.0595	0.024*
C6	0.37345 (10)	0.22793 (14)	0.0929 (2)	0.0153 (4)
C7	0.40331 (10)	0.34674 (15)	0.1335 (2)	0.0153 (4)
H1O	0.2830 (15)	0.322 (2)	0.281 (3)	0.053 (8)*
H1W	0.3526 (17)	0.290 (2)	−0.338 (3)	0.061 (9)*
H2W	0.3873 (16)	0.334 (2)	−0.492 (4)	0.060 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01033 (17)	0.01192 (16)	0.01263 (18)	0.000	0.00294 (11)	0.000
Ca1	0.01033 (17)	0.01192 (16)	0.01263 (18)	0.000	0.00294 (11)	0.000
O1	0.0186 (7)	0.0224 (7)	0.0230 (8)	−0.0039 (6)	0.0078 (6)	−0.0032 (6)
O2	0.0193 (7)	0.0182 (6)	0.0220 (8)	−0.0027 (5)	0.0045 (6)	−0.0042 (5)
O3	0.0173 (7)	0.0180 (6)	0.0264 (8)	−0.0043 (5)	0.0072 (6)	−0.0002 (6)
O1W	0.0216 (8)	0.0379 (9)	0.0239 (9)	−0.0071 (7)	0.0059 (7)	0.0032 (7)
C1	0.0174 (9)	0.0181 (9)	0.0140 (10)	−0.0001 (7)	0.0005 (7)	0.0020 (7)
C2	0.0225 (10)	0.0212 (9)	0.0190 (11)	−0.0082 (8)	−0.0002 (8)	0.0036 (8)
C3	0.0354 (12)	0.0161 (9)	0.0209 (12)	−0.0072 (9)	−0.0020 (9)	−0.0003 (8)
C4	0.0302 (11)	0.0191 (9)	0.0228 (11)	0.0019 (8)	0.0023 (9)	−0.0032 (8)
C5	0.0187 (10)	0.0205 (9)	0.0210 (11)	−0.0002 (8)	0.0033 (8)	−0.0001 (8)
C6	0.0143 (9)	0.0160 (9)	0.0155 (10)	−0.0001 (7)	0.0004 (7)	0.0020 (7)
C7	0.0108 (9)	0.0175 (9)	0.0176 (10)	0.0015 (7)	−0.0005 (7)	0.0018 (7)

Geometric parameters (Å, º)

Sr1—O3^i	2.4596 (13)	O3—C7	1.262 (2)
Sr1—O3	2.4597 (13)	O3—Ca1^ii	2.5621 (13)
Sr1—O1W^i	2.4608 (15)	O3—Sr1^ii	2.5621 (13)
Sr1—O1W	2.4608 (15)	O1W—H1W	0.86 (3)
Sr1—O3^ii	2.5621 (13)	O1W—H2W	0.90 (3)
Sr1—O3^iii	2.5621 (13)	C1—C2	1.385 (2)
Sr1—O2^ii	2.7143 (12)	C1—C6	1.398 (2)
Sr1—O2^iii	2.7143 (12)	C2—C3	1.380 (3)
Sr1—C7^ii	3.0001 (18)	C2—H2	0.9500
Sr1—C7^iii	3.0001 (18)	C3—C4	1.386 (3)
Sr1—Sr1^ii	4.0785 (3)	C3—H3	0.9500
Sr1—Ca1^ii	4.0785 (3)	C4—C5	1.378 (2)
Sr1—H2W	2.92 (3)	C4—H4	0.9500
O1—C1	1.370 (2)	C5—C6	1.401 (2)
O1—H1O	0.90 (3)	C5—H5	0.9500
O2—C7	1.278 (2)	C6—C7	1.483 (2)
O2—Ca1^ii	2.7143 (12)	C7—Ca1^ii	3.0001 (18)
O2—Sr1^ii	2.7143 (12)	C7—Sr1^ii	3.0001 (18)
O3^i—Sr1—O3	152.23 (6)	O3^iii—Sr1—Ca1^ii	112.38 (3)
O3^i—Sr1—O1W^i	90.21 (5)	O2^ii—Sr1—Ca1^ii	82.11 (3)
O3—Sr1—O1W^i	73.10 (5)	O2^iii—Sr1—Ca1^ii	74.57 (3)
O3^i—Sr1—O1W	73.10 (5)	C7^ii—Sr1—Ca1^ii	58.90 (4)
O3—Sr1—O1W	90.21 (5)	C7^iii—Sr1—Ca1^ii	91.70 (4)
O1W^i—Sr1—O1W	106.53 (7)	Sr1^ii—Sr1—Ca1^ii	0.000 (8)
O3^i—Sr1—O3^ii	131.57 (4)	O3^i—Sr1—H2W	60.8 (5)
O3—Sr1—O3^ii	71.40 (4)	O3—Sr1—H2W	106.1 (5)
O1W^i—Sr1—O3^ii	88.66 (5)	O1W^i—Sr1—H2W	115.5 (5)
O1W—Sr1—O3^ii	151.92 (5)	O1W—Sr1—H2W	16.7 (5)
O3^i—Sr1—O3^iii	71.40 (4)	O3^ii—Sr1—H2W	154.3 (5)
O3—Sr1—O3^iii	131.57 (4)	O3^iii—Sr1—H2W	74.4 (5)
O1W^i—Sr1—O3^iii	151.92 (5)	O2^ii—Sr1—H2W	136.7 (5)
O1W—Sr1—O3^iii	88.66 (5)	O2^iii—Sr1—H2W	81.5 (5)
O3^ii—Sr1—O3^iii	88.23 (6)	C7^ii—Sr1—H2W	150.8 (5)
O3^i—Sr1—O2^ii	82.31 (4)	C7^iii—Sr1—H2W	80.0 (5)
O3—Sr1—O2^ii	116.73 (4)	Sr1^ii—Sr1—H2W	137.1 (5)
O1W^i—Sr1—O2^ii	84.05 (4)	Ca1^ii—Sr1—H2W	137.1 (5)
O1W—Sr1—O2^ii	153.03 (5)	C1—O1—H1O	106.5 (15)
O3^ii—Sr1—O2^ii	49.43 (4)	C7—O2—Ca1^ii	90.00 (10)
O3^iii—Sr1—O2^ii	72.84 (4)	C7—O2—Sr1^ii	90.00 (10)
O3^i—Sr1—O2^iii	116.73 (4)	Ca1^ii—O2—Sr1^ii	0.0
O3—Sr1—O2^iii	82.31 (4)	C7—O3—Sr1	149.53 (12)
O1W^i—Sr1—O2^iii	153.03 (5)	C7—O3—Ca1^ii	97.49 (11)
O1W—Sr1—O2^iii	84.05 (4)	Sr1—O3—Ca1^ii	108.6
O3^ii—Sr1—O2^iii	72.84 (4)	C7—O3—Sr1^ii	97.49 (11)
O3^iii—Sr1—O2^iii	49.43 (4)	Sr1—O3—Sr1^ii	108.60 (4)
O2^ii—Sr1—O2^iii	97.64 (5)	Ca1^ii—O3—Sr1^ii	0.0
O3^i—Sr1—C7^ii	106.94 (4)	Sr1—O1W—H1W	130.5 (18)
O3—Sr1—C7^ii	95.17 (5)	Sr1—O1W—H2W	111.7 (17)
O1W^i—Sr1—C7^ii	89.38 (5)	H1W—O1W—H2W	109 (2)
O1W—Sr1—C7^ii	164.08 (5)	O1—C1—C2	117.85 (16)
O3^ii—Sr1—C7^ii	24.65 (4)	O1—C1—C6	121.47 (16)
O3^iii—Sr1—C7^ii	76.56 (4)	C2—C1—C6	120.68 (17)
O2^ii—Sr1—C7^ii	25.21 (4)	C3—C2—C1	119.37 (18)
O2^iii—Sr1—C7^ii	81.84 (4)	C3—C2—H2	120.3
O3^i—Sr1—C7^iii	95.17 (5)	C1—C2—H2	120.3
O3—Sr1—C7^iii	106.94 (4)	C2—C3—C4	121.17 (18)
O1W^i—Sr1—C7^iii	164.08 (5)	C2—C3—H3	119.4
O1W—Sr1—C7^iii	89.38 (5)	C4—C3—H3	119.4
O3^ii—Sr1—C7^iii	76.56 (4)	C5—C4—C3	119.30 (18)
O3^iii—Sr1—C7^iii	24.65 (4)	C5—C4—H4	120.4
O2^ii—Sr1—C7^iii	81.84 (4)	C3—C4—H4	120.4
O2^iii—Sr1—C7^iii	25.21 (4)	C4—C5—C6	120.88 (17)
C7^ii—Sr1—C7^iii	74.73 (7)	C4—C5—H5	119.6
O3^i—Sr1—Sr1^ii	161.89 (3)	C6—C5—H5	119.6
O3—Sr1—Sr1^ii	36.54 (3)	C1—C6—C5	118.54 (16)
O1W^i—Sr1—Sr1^ii	79.04 (4)	C1—C6—C7	121.03 (16)
O1W—Sr1—Sr1^ii	123.81 (4)	C5—C6—C7	120.43 (16)
O3^ii—Sr1—Sr1^ii	34.86 (3)	O3—C7—O2	120.98 (16)
O3^iii—Sr1—Sr1^ii	112.38 (3)	O3—C7—C6	120.06 (16)
O2^ii—Sr1—Sr1^ii	82.11 (3)	O2—C7—C6	118.95 (16)
O2^iii—Sr1—Sr1^ii	74.57 (3)	O3—C7—Ca1^ii	57.86 (9)
C7^ii—Sr1—Sr1^ii	58.90 (4)	O2—C7—Ca1^ii	64.79 (9)
C7^iii—Sr1—Sr1^ii	91.70 (4)	C6—C7—Ca1^ii	165.59 (12)
O3^i—Sr1—Ca1^ii	161.89 (3)	O3—C7—Sr1^ii	57.86 (9)
O3—Sr1—Ca1^ii	36.54 (3)	O2—C7—Sr1^ii	64.79 (9)
O1W^i—Sr1—Ca1^ii	79.04 (4)	C6—C7—Sr1^ii	165.59 (12)
O1W—Sr1—Ca1^ii	123.81 (4)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	34.86 (3)
O1—C1—C2—C3	−177.53 (17)	Sr1^ii—O3—C7—Ca1^ii	0.0
C6—C1—C2—C3	2.7 (3)	Sr1—O3—C7—Sr1^ii	−149.1 (2)
C1—C2—C3—C4	−1.1 (3)	Ca1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−1.1 (3)	Ca1^ii—O2—C7—O3	−14.40 (17)
C3—C4—C5—C6	1.8 (3)	Sr1^ii—O2—C7—O3	−14.40 (17)
O1—C1—C6—C5	178.20 (16)	Ca1^ii—O2—C7—C6	164.36 (14)
C2—C1—C6—C5	−2.1 (3)	Sr1^ii—O2—C7—C6	164.36 (14)
O1—C1—C6—C7	−2.4 (3)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C7	177.32 (17)	Ca1^ii—O2—C7—Sr1^ii	0.0
C4—C5—C6—C1	−0.2 (3)	C1—C6—C7—O3	−160.07 (17)
C4—C5—C6—C7	−179.59 (18)	C5—C6—C7—O3	19.3 (3)
Sr1—O3—C7—O2	−133.67 (19)	C1—C6—C7—O2	21.2 (3)
Ca1^ii—O3—C7—O2	15.42 (18)	C5—C6—C7—O2	−159.47 (17)
Sr1^ii—O3—C7—O2	15.42 (18)	C1—C6—C7—Ca1^ii	122.5 (5)
Sr1—O3—C7—C6	47.6 (3)	C5—C6—C7—Ca1^ii	−58.1 (6)
Ca1^ii—O3—C7—C6	−163.33 (14)	C1—C6—C7—Sr1^ii	122.5 (5)
Sr1^ii—O3—C7—C6	−163.33 (14)	C5—C6—C7—Sr1^ii	−58.1 (6)
Sr1—O3—C7—Ca1^ii	−149.1 (2)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.90 (3)	1.81 (3)	2.6075 (17)	147 (2)
O1W—H1W···O1^iv	0.86 (3)	1.97 (3)	2.8276 (19)	171 (2)
O1W—H2W···O2^v	0.90 (3)	2.02 (3)	2.906 (2)	169 (2)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr3070)

Crystal data

[Ca0.37Sr0.63(C7H5O3)2(H2O)2]	F(000) = 774
Mr = 380.38	Dx = 1.700 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.6319 (6) Å	Cell parameters from 10979 reflections
b = 11.4995 (4) Å	θ = 3.4–30.4°
c = 7.7729 (3) Å	µ = 2.49 mm^−1
β = 91.599 (4)°	T = 150 K
V = 1486.05 (9) Å^3	Prism, colourless
Z = 4	0.30 × 0.25 × 0.12 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1622 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.036
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.735, Tmax = 1.000	k = −14→14
16351 measured reflections	l = −10→10
1704 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.021	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.052	w = 1/[σ^2(Fo^2) + (0.0278P)^2 + 1.2252P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
1704 reflections	Δρmax = 0.49 e Å^−3
118 parameters	Δρmin = −0.25 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44518 (2)	−0.2500	0.01297 (8)	0.632 (4)
Ca1	0.5000	0.44518 (2)	−0.2500	0.01297 (8)	0.368 (4)
O1	0.25649 (6)	0.25358 (10)	0.26696 (14)	0.0226 (3)
O2	0.37727 (6)	0.39842 (9)	0.26602 (13)	0.0206 (2)
O3	0.45448 (6)	0.39323 (9)	0.03965 (14)	0.0215 (3)
O1W	0.39587 (7)	0.31632 (11)	−0.38135 (16)	0.0283 (3)
C1	0.30065 (8)	0.18750 (12)	0.15863 (18)	0.0173 (3)
C2	0.27135 (9)	0.07781 (13)	0.11396 (19)	0.0220 (3)
H2	0.2210	0.0523	0.1546	0.026*
C3	0.31588 (10)	0.00648 (14)	0.0105 (2)	0.0255 (3)
H3	0.2963	−0.0689	−0.0180	0.031*
C4	0.38909 (11)	0.04319 (14)	−0.0530 (2)	0.0263 (4)
H4	0.4197	−0.0070	−0.1229	0.032*
C5	0.41673 (9)	0.15382 (13)	−0.01308 (19)	0.0217 (3)
H5	0.4660	0.1800	−0.0584	0.026*
C6	0.37330 (8)	0.22746 (12)	0.09286 (18)	0.0169 (3)
C7	0.40328 (8)	0.34645 (12)	0.13462 (18)	0.0167 (3)
H1O	0.2833 (15)	0.321 (2)	0.284 (3)	0.054 (7)*
H1W	0.3520 (17)	0.292 (2)	−0.344 (3)	0.064 (8)*
H2W	0.3891 (13)	0.3347 (19)	−0.487 (3)	0.043 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01299 (12)	0.01185 (12)	0.01419 (12)	0.000	0.00261 (7)	0.000
Ca1	0.01299 (12)	0.01185 (12)	0.01419 (12)	0.000	0.00261 (7)	0.000
O1	0.0202 (5)	0.0221 (6)	0.0258 (6)	−0.0037 (4)	0.0074 (4)	−0.0023 (4)
O2	0.0208 (5)	0.0177 (5)	0.0234 (5)	−0.0025 (4)	0.0042 (4)	−0.0034 (4)
O3	0.0209 (5)	0.0186 (5)	0.0254 (6)	−0.0041 (4)	0.0069 (4)	−0.0001 (4)
O1W	0.0243 (6)	0.0364 (7)	0.0245 (6)	−0.0067 (5)	0.0053 (5)	0.0037 (5)
C1	0.0188 (7)	0.0170 (7)	0.0162 (6)	−0.0010 (5)	−0.0003 (5)	0.0024 (5)
C2	0.0238 (7)	0.0211 (7)	0.0210 (7)	−0.0078 (6)	−0.0001 (6)	0.0034 (6)
C3	0.0373 (9)	0.0163 (7)	0.0226 (8)	−0.0064 (6)	−0.0023 (6)	0.0001 (6)
C4	0.0339 (9)	0.0203 (8)	0.0248 (8)	0.0015 (6)	0.0039 (6)	−0.0039 (6)
C5	0.0220 (7)	0.0200 (7)	0.0231 (7)	−0.0001 (6)	0.0037 (6)	0.0003 (6)
C6	0.0173 (6)	0.0152 (7)	0.0182 (7)	−0.0013 (5)	0.0000 (5)	0.0014 (5)
C7	0.0137 (6)	0.0170 (7)	0.0192 (7)	0.0006 (5)	0.0003 (5)	0.0013 (5)

Geometric parameters (Å, º)

Sr1—O3^i	2.4686 (10)	O3—C7	1.2627 (17)
Sr1—O3	2.4686 (10)	O3—Ca1^ii	2.5749 (10)
Sr1—O1W^i	2.4777 (12)	O3—Sr1^ii	2.5749 (10)
Sr1—O1W	2.4778 (12)	O1W—H1W	0.84 (3)
Sr1—O3^ii	2.5749 (10)	O1W—H2W	0.85 (2)
Sr1—O3^iii	2.5749 (10)	C1—C2	1.393 (2)
Sr1—O2^ii	2.7260 (10)	C1—C6	1.403 (2)
Sr1—O2^iii	2.7260 (10)	C2—C3	1.379 (2)
Sr1—C7^ii	3.0088 (14)	C2—H2	0.9500
Sr1—C7^iii	3.0088 (14)	C3—C4	1.392 (2)
Sr1—Sr1^ii	4.0858 (2)	C3—H3	0.9500
Sr1—Ca1^ii	4.0858 (2)	C4—C5	1.385 (2)
Sr1—H2W	2.87 (2)	C4—H4	0.9500
O1—C1	1.3639 (18)	C5—C6	1.397 (2)
O1—H1O	0.90 (3)	C5—H5	0.9500
O2—C7	1.2697 (18)	C6—C7	1.4890 (19)
O2—Ca1^ii	2.7260 (10)	C7—Ca1^ii	3.0088 (14)
O2—Sr1^ii	2.7260 (10)	C7—Sr1^ii	3.0088 (14)
O3^i—Sr1—O3	151.99 (5)	O3^iii—Sr1—Ca1^ii	111.93 (2)
O3^i—Sr1—O1W^i	90.14 (4)	O2^ii—Sr1—Ca1^ii	81.94 (2)
O3—Sr1—O1W^i	73.03 (4)	O2^iii—Sr1—Ca1^ii	74.52 (2)
O3^i—Sr1—O1W	73.03 (4)	C7^ii—Sr1—Ca1^ii	59.00 (3)
O3—Sr1—O1W	90.14 (4)	C7^iii—Sr1—Ca1^ii	91.35 (3)
O1W^i—Sr1—O1W	106.53 (6)	Sr1^ii—Sr1—Ca1^ii	0.0
O3^i—Sr1—O3^ii	131.42 (4)	O3^i—Sr1—H2W	61.0 (5)
O3—Sr1—O3^ii	71.81 (4)	O3—Sr1—H2W	105.7 (5)
O1W^i—Sr1—O3^ii	88.87 (4)	O1W^i—Sr1—H2W	115.4 (5)
O1W—Sr1—O3^ii	152.01 (4)	O1W—Sr1—H2W	16.4 (5)
O3^i—Sr1—O3^iii	71.81 (4)	O3^ii—Sr1—H2W	154.2 (4)
O3—Sr1—O3^iii	131.42 (4)	O3^iii—Sr1—H2W	74.9 (5)
O1W^i—Sr1—O3^iii	152.01 (4)	O2^ii—Sr1—H2W	137.1 (5)
O1W—Sr1—O3^iii	88.87 (4)	O2^iii—Sr1—H2W	81.5 (4)
O3^ii—Sr1—O3^iii	87.62 (5)	C7^ii—Sr1—H2W	150.9 (5)
O3^i—Sr1—O2^ii	82.47 (3)	C7^iii—Sr1—H2W	80.3 (5)
O3—Sr1—O2^ii	116.77 (3)	Sr1^ii—Sr1—H2W	137.0 (5)
O1W^i—Sr1—O2^ii	84.13 (4)	Ca1^ii—Sr1—H2W	137.0 (5)
O1W—Sr1—O2^ii	153.06 (4)	C1—O1—H1O	107.2 (15)
O3^ii—Sr1—O2^ii	49.13 (3)	C7—O2—Ca1^ii	90.08 (8)
O3^iii—Sr1—O2^ii	72.67 (3)	C7—O2—Sr1^ii	90.08 (8)
O3^i—Sr1—O2^iii	116.77 (3)	Ca1^ii—O2—Sr1^ii	0.0
O3—Sr1—O2^iii	82.47 (3)	C7—O3—Sr1	149.91 (9)
O1W^i—Sr1—O2^iii	153.06 (4)	C7—O3—Ca1^ii	97.32 (8)
O1W—Sr1—O2^iii	84.13 (4)	Sr1—O3—Ca1^ii	108.2
O3^ii—Sr1—O2^iii	72.67 (3)	C7—O3—Sr1^ii	97.32 (8)
O3^iii—Sr1—O2^iii	49.13 (3)	Sr1—O3—Sr1^ii	108.19 (4)
O2^ii—Sr1—O2^iii	97.44 (4)	Ca1^ii—O3—Sr1^ii	0.0
O3^i—Sr1—C7^ii	106.83 (4)	Sr1—O1W—H1W	131.2 (18)
O3—Sr1—C7^ii	95.50 (4)	Sr1—O1W—H2W	108.7 (15)
O1W^i—Sr1—C7^ii	89.53 (4)	H1W—O1W—H2W	109 (2)
O1W—Sr1—C7^ii	163.92 (4)	O1—C1—C2	117.89 (13)
O3^ii—Sr1—C7^ii	24.60 (3)	O1—C1—C6	121.78 (13)
O3^iii—Sr1—C7^ii	76.10 (4)	C2—C1—C6	120.32 (14)
O2^ii—Sr1—C7^ii	24.96 (3)	C3—C2—C1	119.63 (14)
O2^iii—Sr1—C7^ii	81.71 (3)	C3—C2—H2	120.2
O3^i—Sr1—C7^iii	95.50 (4)	C1—C2—H2	120.2
O3—Sr1—C7^iii	106.83 (4)	C2—C3—C4	121.05 (14)
O1W^i—Sr1—C7^iii	163.92 (4)	C2—C3—H3	119.5
O1W—Sr1—C7^iii	89.53 (4)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	76.10 (4)	C5—C4—C3	119.16 (15)
O3^iii—Sr1—C7^iii	24.60 (3)	C5—C4—H4	120.4
O2^ii—Sr1—C7^iii	81.71 (3)	C3—C4—H4	120.4
O2^iii—Sr1—C7^iii	24.96 (3)	C4—C5—C6	121.02 (14)
C7^ii—Sr1—C7^iii	74.43 (5)	C4—C5—H5	119.5
O3^i—Sr1—Sr1^ii	161.86 (2)	C6—C5—H5	119.5
O3—Sr1—Sr1^ii	36.78 (2)	C5—C6—C1	118.77 (13)
O1W^i—Sr1—Sr1^ii	79.12 (3)	C5—C6—C7	120.68 (13)
O1W—Sr1—Sr1^ii	123.91 (3)	C1—C6—C7	120.55 (13)
O3^ii—Sr1—Sr1^ii	35.03 (2)	O3—C7—O2	121.35 (13)
O3^iii—Sr1—Sr1^ii	111.93 (2)	O3—C7—C6	119.42 (13)
O2^ii—Sr1—Sr1^ii	81.94 (2)	O2—C7—C6	119.23 (12)
O2^iii—Sr1—Sr1^ii	74.52 (2)	O3—C7—Ca1^ii	58.08 (7)
C7^ii—Sr1—Sr1^ii	59.00 (3)	O2—C7—Ca1^ii	64.96 (7)
C7^iii—Sr1—Sr1^ii	91.35 (3)	C6—C7—Ca1^ii	165.88 (9)
O3^i—Sr1—Ca1^ii	161.86 (2)	O3—C7—Sr1^ii	58.08 (7)
O3—Sr1—Ca1^ii	36.78 (2)	O2—C7—Sr1^ii	64.96 (7)
O1W^i—Sr1—Ca1^ii	79.12 (3)	C6—C7—Sr1^ii	165.88 (9)
O1W—Sr1—Ca1^ii	123.91 (3)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	35.03 (2)
O1—C1—C2—C3	−177.33 (13)	Sr1^ii—O3—C7—Ca1^ii	0.0
C6—C1—C2—C3	2.8 (2)	Sr1—O3—C7—Sr1^ii	−148.2 (2)
C1—C2—C3—C4	−1.3 (2)	Ca1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−0.9 (2)	Ca1^ii—O2—C7—O3	−14.58 (13)
C3—C4—C5—C6	1.6 (2)	Sr1^ii—O2—C7—O3	−14.58 (13)
C4—C5—C6—C1	−0.1 (2)	Ca1^ii—O2—C7—C6	164.83 (11)
C4—C5—C6—C7	−179.76 (14)	Sr1^ii—O2—C7—C6	164.83 (11)
O1—C1—C6—C5	177.99 (13)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C5	−2.1 (2)	Ca1^ii—O2—C7—Sr1^ii	0.0
O1—C1—C6—C7	−2.3 (2)	C5—C6—C7—O3	19.7 (2)
C2—C1—C6—C7	177.57 (13)	C1—C6—C7—O3	−160.00 (13)
Sr1—O3—C7—O2	−132.57 (16)	C5—C6—C7—O2	−159.73 (14)
Ca1^ii—O3—C7—O2	15.58 (14)	C1—C6—C7—O2	20.6 (2)
Sr1^ii—O3—C7—O2	15.58 (14)	C5—C6—C7—Ca1^ii	−56.1 (5)
Sr1—O3—C7—C6	48.0 (2)	C1—C6—C7—Ca1^ii	124.2 (4)
Ca1^ii—O3—C7—C6	−163.82 (10)	C5—C6—C7—Sr1^ii	−56.1 (5)
Sr1^ii—O3—C7—C6	−163.82 (10)	C1—C6—C7—Sr1^ii	124.2 (4)
Sr1—O3—C7—Ca1^ii	−148.2 (2)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.90 (3)	1.81 (3)	2.6096 (15)	147 (2)
O1W—H1W···O1^iv	0.84 (3)	1.99 (3)	2.8255 (16)	175 (3)
O1W—H2W···O2^v	0.85 (2)	2.06 (2)	2.9074 (17)	173 (2)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr2080)

Crystal data

[Ca0.21Sr0.79(C7H5O3)2(H2O)2]	F(000) = 785
Mr = 387.85	Dx = 1.724 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.6650 (11) Å	Cell parameters from 4057 reflections
b = 11.4816 (7) Å	θ = 3.4–30.1°
c = 7.8105 (5) Å	µ = 2.98 mm^−1
β = 91.576 (6)°	T = 150 K
V = 1493.90 (16) Å^3	Cut prism, colourless
Z = 4	0.26 × 0.25 × 0.15 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1594 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.041
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.896, Tmax = 1.000	k = −14→14
6802 measured reflections	l = −10→10
1716 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.024	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.054	w = 1/[σ^2(Fo^2) + (0.0229P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max < 0.001
1716 reflections	Δρmax = 0.31 e Å^−3
118 parameters	Δρmin = −0.32 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44477 (2)	−0.2500	0.01095 (9)	0.789 (4)
Ca1	0.5000	0.44477 (2)	−0.2500	0.01095 (9)	0.211 (4)
O1	0.25656 (7)	0.25362 (12)	0.26623 (17)	0.0208 (3)
O2	0.37707 (7)	0.39785 (11)	0.26542 (16)	0.0186 (3)
O3	0.45435 (7)	0.39201 (11)	0.04011 (16)	0.0187 (3)
O1W	0.39514 (8)	0.31499 (13)	−0.38344 (19)	0.0262 (4)
C1	0.30041 (10)	0.18727 (15)	0.1585 (2)	0.0160 (4)
C2	0.27070 (11)	0.07764 (15)	0.1144 (2)	0.0199 (4)
H2	0.2205	0.0522	0.1554	0.024*
C3	0.31486 (12)	0.00625 (16)	0.0105 (2)	0.0239 (4)
H3	0.2949	−0.0689	−0.0187	0.029*
C4	0.38783 (12)	0.04244 (16)	−0.0520 (3)	0.0248 (5)
H4	0.4183	−0.0081	−0.1213	0.030*
C5	0.41577 (11)	0.15290 (15)	−0.0124 (2)	0.0201 (4)
H5	0.4650	0.1788	−0.0578	0.024*
C6	0.37279 (10)	0.22681 (15)	0.0933 (2)	0.0155 (4)
C7	0.40303 (10)	0.34547 (15)	0.1344 (2)	0.0146 (4)
H1O	0.2797 (15)	0.323 (2)	0.280 (4)	0.064 (9)*
H1W	0.3496 (16)	0.288 (2)	−0.344 (4)	0.060 (8)*
H2W	0.3899 (14)	0.338 (2)	−0.487 (3)	0.047 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01062 (14)	0.01113 (14)	0.01121 (13)	0.000	0.00220 (9)	0.000
Ca1	0.01062 (14)	0.01113 (14)	0.01121 (13)	0.000	0.00220 (9)	0.000
O1	0.0178 (7)	0.0216 (7)	0.0234 (7)	−0.0037 (5)	0.0074 (5)	−0.0023 (6)
O2	0.0183 (7)	0.0181 (7)	0.0197 (7)	−0.0025 (5)	0.0047 (5)	−0.0036 (5)
O3	0.0169 (6)	0.0196 (7)	0.0198 (7)	−0.0055 (5)	0.0052 (5)	0.0007 (5)
O1W	0.0222 (8)	0.0356 (9)	0.0210 (8)	−0.0090 (6)	0.0045 (6)	0.0022 (6)
C1	0.0177 (9)	0.0176 (9)	0.0126 (9)	0.0008 (7)	−0.0001 (7)	0.0026 (7)
C2	0.0211 (10)	0.0204 (10)	0.0181 (9)	−0.0069 (7)	−0.0016 (7)	0.0025 (7)
C3	0.0366 (11)	0.0154 (9)	0.0194 (10)	−0.0079 (8)	−0.0029 (8)	0.0001 (8)
C4	0.0328 (12)	0.0194 (10)	0.0223 (10)	0.0027 (8)	0.0031 (8)	−0.0039 (8)
C5	0.0197 (10)	0.0211 (10)	0.0194 (10)	0.0006 (7)	0.0026 (7)	−0.0001 (8)
C6	0.0165 (9)	0.0159 (9)	0.0142 (9)	−0.0018 (7)	−0.0010 (7)	0.0001 (7)
C7	0.0112 (8)	0.0170 (9)	0.0153 (9)	0.0008 (7)	−0.0012 (6)	0.0020 (7)

Geometric parameters (Å, º)

Sr1—O3^i	2.4849 (12)	O3—C7	1.2623 (19)
Sr1—O3	2.4849 (12)	O3—Ca1^ii	2.5903 (12)
Sr1—O1W^i	2.5020 (14)	O3—Sr1^ii	2.5903 (12)
Sr1—O1W	2.5020 (14)	O1W—H1W	0.88 (3)
Sr1—O3^ii	2.5902 (12)	O1W—H2W	0.85 (3)
Sr1—O3^iii	2.5902 (12)	C1—C2	1.393 (2)
Sr1—O2^ii	2.7368 (12)	C1—C6	1.398 (2)
Sr1—O2^iii	2.7368 (12)	C2—C3	1.380 (3)
Sr1—C7^ii	3.0245 (17)	C2—H2	0.9500
Sr1—C7^iii	3.0245 (17)	C3—C4	1.387 (3)
Sr1—Sr1^ii	4.1061 (3)	C3—H3	0.9500
Sr1—Ca1^ii	4.1061 (3)	C4—C5	1.383 (2)
Sr1—H2W	2.85 (3)	C4—H4	0.9500
O1—C1	1.362 (2)	C5—C6	1.395 (2)
O1—H1O	0.89 (3)	C5—H5	0.9500
O2—C7	1.273 (2)	C6—C7	1.485 (2)
O2—Ca1^ii	2.7368 (12)	C7—Ca1^ii	3.0245 (17)
O2—Sr1^ii	2.7368 (12)	C7—Sr1^ii	3.0245 (17)
O3^i—Sr1—O3	151.79 (6)	O3^iii—Sr1—Ca1^ii	111.76 (3)
O3^i—Sr1—O1W^i	90.39 (4)	O2^ii—Sr1—Ca1^ii	81.81 (3)
O3—Sr1—O1W^i	72.71 (4)	O2^iii—Sr1—Ca1^ii	74.61 (3)
O3^i—Sr1—O1W	72.71 (4)	C7^ii—Sr1—Ca1^ii	58.93 (3)
O3—Sr1—O1W	90.39 (4)	C7^iii—Sr1—Ca1^ii	91.38 (3)
O1W^i—Sr1—O1W	106.90 (7)	Sr1^ii—Sr1—Ca1^ii	0.0
O3^i—Sr1—O3^ii	131.42 (4)	O3^i—Sr1—H2W	60.7 (5)
O3—Sr1—O3^ii	72.01 (4)	O3—Sr1—H2W	106.2 (5)
O1W^i—Sr1—O3^ii	88.72 (5)	O1W^i—Sr1—H2W	116.3 (5)
O1W—Sr1—O3^ii	152.14 (4)	O1W—Sr1—H2W	16.7 (5)
O3^i—Sr1—O3^iii	72.01 (4)	O3^ii—Sr1—H2W	153.7 (5)
O3—Sr1—O3^iii	131.42 (4)	O3^iii—Sr1—H2W	74.3 (5)
O1W^i—Sr1—O3^iii	152.14 (4)	O2^ii—Sr1—H2W	136.6 (5)
O1W—Sr1—O3^iii	88.72 (5)	O2^iii—Sr1—H2W	81.1 (5)
O3^ii—Sr1—O3^iii	87.32 (6)	C7^ii—Sr1—H2W	150.2 (5)
O3^i—Sr1—O2^ii	82.68 (4)	C7^iii—Sr1—H2W	79.7 (5)
O3—Sr1—O2^ii	116.70 (4)	Sr1^ii—Sr1—H2W	137.2 (5)
O1W^i—Sr1—O2^ii	84.06 (4)	Ca1^ii—Sr1—H2W	137.2 (5)
O1W—Sr1—O2^ii	152.87 (4)	C1—O1—H1O	109.9 (16)
O3^ii—Sr1—O2^ii	48.93 (3)	C7—O2—Ca1^ii	90.30 (9)
O3^iii—Sr1—O2^ii	72.64 (4)	C7—O2—Sr1^ii	90.30 (9)
O3^i—Sr1—O2^iii	116.70 (4)	Ca1^ii—O2—Sr1^ii	0.0
O3—Sr1—O2^iii	82.68 (4)	C7—O3—Sr1	149.79 (11)
O1W^i—Sr1—O2^iii	152.87 (4)	C7—O3—Ca1^ii	97.42 (10)
O1W—Sr1—O2^iii	84.06 (4)	Sr1—O3—Ca1^ii	108.0
O3^ii—Sr1—O2^iii	72.64 (4)	C7—O3—Sr1^ii	97.42 (10)
O3^iii—Sr1—O2^iii	48.93 (3)	Sr1—O3—Sr1^ii	107.99 (4)
O2^ii—Sr1—O2^iii	97.36 (5)	Ca1^ii—O3—Sr1^ii	0.0
O3^i—Sr1—C7^ii	106.98 (4)	Sr1—O1W—H1W	131.3 (17)
O3—Sr1—C7^ii	95.52 (4)	Sr1—O1W—H2W	105.4 (17)
O1W^i—Sr1—C7^ii	89.34 (5)	H1W—O1W—H2W	112 (2)
O1W—Sr1—C7^ii	163.73 (5)	O1—C1—C2	117.73 (15)
O3^ii—Sr1—C7^ii	24.45 (4)	O1—C1—C6	121.76 (15)
O3^iii—Sr1—C7^ii	76.00 (4)	C2—C1—C6	120.51 (16)
O2^ii—Sr1—C7^ii	24.90 (4)	C3—C2—C1	119.39 (17)
O2^iii—Sr1—C7^ii	81.69 (4)	C3—C2—H2	120.3
O3^i—Sr1—C7^iii	95.52 (4)	C1—C2—H2	120.3
O3—Sr1—C7^iii	106.98 (4)	C2—C3—C4	121.07 (17)
O1W^i—Sr1—C7^iii	163.73 (5)	C2—C3—H3	119.5
O1W—Sr1—C7^iii	89.34 (5)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	76.00 (4)	C5—C4—C3	119.28 (18)
O3^iii—Sr1—C7^iii	24.45 (4)	C5—C4—H4	120.4
O2^ii—Sr1—C7^iii	81.69 (4)	C3—C4—H4	120.4
O2^iii—Sr1—C7^iii	24.90 (4)	C4—C5—C6	120.99 (16)
C7^ii—Sr1—C7^iii	74.44 (6)	C4—C5—H5	119.5
O3^i—Sr1—Sr1^ii	161.91 (3)	C6—C5—H5	119.5
O3—Sr1—Sr1^ii	36.87 (3)	C5—C6—C1	118.70 (16)
O1W^i—Sr1—Sr1^ii	78.82 (4)	C5—C6—C7	120.60 (15)
O1W—Sr1—Sr1^ii	124.19 (3)	C1—C6—C7	120.69 (15)
O3^ii—Sr1—Sr1^ii	35.14 (3)	O3—C7—O2	121.30 (15)
O3^iii—Sr1—Sr1^ii	111.76 (3)	O3—C7—C6	119.60 (15)
O2^ii—Sr1—Sr1^ii	81.81 (3)	O2—C7—C6	119.10 (15)
O2^iii—Sr1—Sr1^ii	74.61 (3)	O3—C7—Ca1^ii	58.13 (9)
C7^ii—Sr1—Sr1^ii	58.93 (3)	O2—C7—Ca1^ii	64.81 (9)
C7^iii—Sr1—Sr1^ii	91.38 (3)	C6—C7—Ca1^ii	166.10 (12)
O3^i—Sr1—Ca1^ii	161.91 (3)	O3—C7—Sr1^ii	58.13 (9)
O3—Sr1—Ca1^ii	36.87 (3)	O2—C7—Sr1^ii	64.81 (9)
O1W^i—Sr1—Ca1^ii	78.82 (4)	C6—C7—Sr1^ii	166.10 (12)
O1W—Sr1—Ca1^ii	124.19 (3)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	35.14 (3)
O1—C1—C2—C3	−177.70 (17)	Sr1^ii—O3—C7—Ca1^ii	0.0
C6—C1—C2—C3	2.4 (3)	Sr1—O3—C7—Sr1^ii	−147.4 (2)
C1—C2—C3—C4	−0.7 (3)	Ca1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−1.4 (3)	Ca1^ii—O2—C7—O3	−14.34 (17)
C3—C4—C5—C6	1.9 (3)	Sr1^ii—O2—C7—O3	−14.34 (17)
C4—C5—C6—C1	−0.2 (3)	Ca1^ii—O2—C7—C6	164.99 (14)
C4—C5—C6—C7	−179.67 (17)	Sr1^ii—O2—C7—C6	164.99 (14)
O1—C1—C6—C5	178.14 (16)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C5	−2.0 (3)	Ca1^ii—O2—C7—Sr1^ii	0.0
O1—C1—C6—C7	−2.4 (3)	C5—C6—C7—O3	19.4 (3)
C2—C1—C6—C7	177.50 (16)	C1—C6—C7—O3	−160.11 (16)
Sr1—O3—C7—O2	−132.13 (19)	C5—C6—C7—O2	−159.97 (17)
Ca1^ii—O3—C7—O2	15.30 (18)	C1—C6—C7—O2	20.6 (3)
Sr1^ii—O3—C7—O2	15.30 (18)	C5—C6—C7—Ca1^ii	−57.2 (6)
Sr1—O3—C7—C6	48.5 (3)	C1—C6—C7—Ca1^ii	123.3 (4)
Ca1^ii—O3—C7—C6	−164.02 (13)	C5—C6—C7—Sr1^ii	−57.2 (6)
Sr1^ii—O3—C7—C6	−164.02 (13)	C1—C6—C7—Sr1^ii	123.3 (4)
Sr1—O3—C7—Ca1^ii	−147.4 (2)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.89 (3)	1.84 (3)	2.6031 (17)	142 (2)
O1W—H1W···O1^iv	0.88 (3)	1.94 (3)	2.8244 (18)	173 (2)
O1W—H2W···O2^v	0.85 (3)	2.06 (3)	2.911 (2)	178 (2)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (CaSr1090)

Crystal data

[Ca0.17Sr0.83(C7H5O3)2(H2O)2]	F(000) = 788
Mr = 390.00	Dx = 1.725 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.6693 (9) Å	Cell parameters from 5187 reflections
b = 11.4865 (7) Å	θ = 3.3–29.8°
c = 7.8446 (4) Å	µ = 3.11 mm^−1
β = 91.510 (5)°	T = 150 K
V = 1501.50 (14) Å^3	Prism, colourless
Z = 4	0.30 × 0.15 × 0.06 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1589 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.044
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.462, Tmax = 1.000	k = −14→14
8538 measured reflections	l = −10→10
1720 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.027	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0342P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
1720 reflections	Δρmax = 0.70 e Å^−3
118 parameters	Δρmin = −0.48 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.44477 (2)	−0.2500	0.01276 (11)	0.835 (5)
Ca1	0.5000	0.44477 (2)	−0.2500	0.01276 (11)	0.165 (5)
O1	0.25676 (9)	0.25384 (14)	0.26678 (18)	0.0233 (4)
O2	0.37708 (9)	0.39750 (13)	0.26522 (17)	0.0209 (4)
O3	0.45424 (9)	0.39167 (13)	0.04016 (17)	0.0210 (4)
O1W	0.39510 (10)	0.31466 (16)	−0.3837 (2)	0.0290 (4)
C1	0.30050 (12)	0.18684 (18)	0.1590 (2)	0.0181 (4)
C2	0.27068 (14)	0.07795 (19)	0.1142 (3)	0.0234 (5)
H2	0.2203	0.0529	0.1544	0.028*
C3	0.31465 (15)	0.0064 (2)	0.0112 (3)	0.0267 (5)
H3	0.2947	−0.0688	−0.0172	0.032*
C4	0.38764 (15)	0.04259 (19)	−0.0520 (3)	0.0279 (5)
H4	0.4178	−0.0079	−0.1217	0.033*
C5	0.41582 (13)	0.15248 (19)	−0.0125 (3)	0.0229 (5)
H5	0.4651	0.1783	−0.0577	0.027*
C6	0.37269 (12)	0.22650 (18)	0.0935 (2)	0.0170 (4)
C7	0.40300 (12)	0.34517 (17)	0.1347 (2)	0.0164 (4)
H1O	0.2833 (18)	0.321 (3)	0.279 (4)	0.050 (9)*
H1W	0.353 (2)	0.289 (3)	−0.350 (4)	0.053 (10)*
H2W	0.3914 (19)	0.335 (2)	−0.497 (4)	0.054 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01047 (16)	0.01452 (17)	0.01349 (14)	0.000	0.00403 (10)	0.000
Ca1	0.01047 (16)	0.01452 (17)	0.01349 (14)	0.000	0.00403 (10)	0.000
O1	0.0175 (8)	0.0256 (9)	0.0273 (8)	−0.0046 (7)	0.0095 (6)	−0.0026 (6)
O2	0.0187 (8)	0.0225 (8)	0.0219 (7)	−0.0029 (6)	0.0066 (6)	−0.0042 (6)
O3	0.0181 (8)	0.0221 (8)	0.0231 (7)	−0.0045 (6)	0.0076 (6)	0.0001 (6)
O1W	0.0221 (9)	0.0409 (11)	0.0243 (8)	−0.0111 (8)	0.0060 (7)	0.0012 (7)
C1	0.0156 (10)	0.0221 (11)	0.0168 (9)	−0.0007 (8)	0.0019 (8)	0.0018 (8)
C2	0.0218 (11)	0.0256 (12)	0.0227 (10)	−0.0082 (9)	−0.0003 (9)	0.0034 (8)
C3	0.0368 (14)	0.0190 (12)	0.0244 (11)	−0.0084 (10)	−0.0004 (10)	−0.0012 (9)
C4	0.0338 (14)	0.0223 (13)	0.0278 (11)	0.0014 (10)	0.0045 (10)	−0.0061 (9)
C5	0.0202 (11)	0.0243 (12)	0.0244 (10)	−0.0004 (9)	0.0061 (9)	−0.0002 (8)
C6	0.0159 (10)	0.0183 (11)	0.0169 (9)	−0.0014 (8)	0.0008 (8)	0.0024 (8)
C7	0.0116 (9)	0.0194 (11)	0.0183 (9)	0.0006 (8)	0.0010 (8)	0.0029 (7)

Geometric parameters (Å, º)

Sr1—O3^i	2.4953 (13)	O3—C7	1.264 (2)
Sr1—O3	2.4953 (13)	O3—Ca1^ii	2.5990 (14)
Sr1—O1W^i	2.5091 (17)	O3—Sr1^ii	2.5990 (14)
Sr1—O1W	2.5091 (17)	O1W—H1W	0.81 (3)
Sr1—O3^ii	2.5990 (14)	O1W—H2W	0.92 (3)
Sr1—O3^iii	2.5990 (14)	C1—C2	1.388 (3)
Sr1—O2^ii	2.7400 (15)	C1—C6	1.397 (3)
Sr1—O2^iii	2.7400 (15)	C2—C3	1.377 (3)
Sr1—C7^ii	3.029 (2)	C2—H2	0.9500
Sr1—C7^iii	3.029 (2)	C3—C4	1.389 (3)
Sr1—Sr1^ii	4.1224 (2)	C3—H3	0.9500
Sr1—Ca1^ii	4.1224 (2)	C4—C5	1.379 (3)
Sr1—H2W	2.90 (3)	C4—H4	0.9500
O1—C1	1.368 (2)	C5—C6	1.401 (3)
O1—H1O	0.90 (3)	C5—H5	0.9500
O2—C7	1.273 (2)	C6—C7	1.486 (3)
O2—Ca1^ii	2.7400 (15)	C7—Ca1^ii	3.029 (2)
O2—Sr1^ii	2.7400 (15)	C7—Sr1^ii	3.029 (2)
O3^i—Sr1—O3	151.70 (7)	O3^iii—Sr1—Ca1^ii	111.89 (3)
O3^i—Sr1—O1W^i	90.54 (5)	O2^ii—Sr1—Ca1^ii	81.76 (3)
O3—Sr1—O1W^i	72.51 (5)	O2^iii—Sr1—Ca1^ii	74.71 (3)
O3^i—Sr1—O1W	72.51 (5)	C7^ii—Sr1—Ca1^ii	58.94 (4)
O3—Sr1—O1W	90.54 (5)	C7^iii—Sr1—Ca1^ii	91.47 (4)
O1W^i—Sr1—O1W	106.88 (8)	Sr1^ii—Sr1—Ca1^ii	0.0
O3^i—Sr1—O3^ii	131.51 (5)	O3^i—Sr1—H2W	59.1 (6)
O3—Sr1—O3^ii	71.98 (5)	O3—Sr1—H2W	107.5 (6)
O1W^i—Sr1—O3^ii	88.62 (5)	O1W^i—Sr1—H2W	115.8 (6)
O1W—Sr1—O3^ii	152.26 (5)	O1W—Sr1—H2W	17.6 (6)
O3^i—Sr1—O3^iii	71.98 (5)	O3^ii—Sr1—H2W	154.7 (6)
O3—Sr1—O3^iii	131.51 (5)	O3^iii—Sr1—H2W	74.1 (6)
O1W^i—Sr1—O3^iii	152.26 (5)	O2^ii—Sr1—H2W	135.4 (6)
O1W—Sr1—O3^iii	88.63 (5)	O2^iii—Sr1—H2W	82.1 (6)
O3^ii—Sr1—O3^iii	87.42 (7)	C7^ii—Sr1—H2W	149.8 (6)
O3^i—Sr1—O2^ii	82.82 (5)	C7^iii—Sr1—H2W	80.2 (6)
O3—Sr1—O2^ii	116.64 (4)	Sr1^ii—Sr1—H2W	138.8 (6)
O1W^i—Sr1—O2^ii	84.17 (5)	Ca1^ii—Sr1—H2W	138.8 (6)
O1W—Sr1—O2^ii	152.79 (5)	C1—O1—H1O	106.4 (19)
O3^ii—Sr1—O2^ii	48.88 (4)	C7—O2—Ca1^ii	90.41 (12)
O3^iii—Sr1—O2^ii	72.65 (5)	C7—O2—Sr1^ii	90.41 (12)
O3^i—Sr1—O2^iii	116.64 (4)	Ca1^ii—O2—Sr1^ii	0.0
O3—Sr1—O2^iii	82.82 (5)	C7—O3—Sr1	149.97 (13)
O1W^i—Sr1—O2^iii	152.79 (5)	C7—O3—Ca1^ii	97.22 (11)
O1W—Sr1—O2^iii	84.17 (5)	Sr1—O3—Ca1^ii	108.0
O3^ii—Sr1—O2^iii	72.65 (5)	C7—O3—Sr1^ii	97.22 (11)
O3^iii—Sr1—O2^iii	48.88 (4)	Sr1—O3—Sr1^ii	108.02 (5)
O2^ii—Sr1—O2^iii	97.22 (6)	Ca1^ii—O3—Sr1^ii	0.0
O3^i—Sr1—C7^ii	107.07 (5)	Sr1—O1W—H1W	133 (2)
O3—Sr1—C7^ii	95.50 (5)	Sr1—O1W—H2W	106.5 (19)
O1W^i—Sr1—C7^ii	89.36 (5)	H1W—O1W—H2W	112 (3)
O1W—Sr1—C7^ii	163.72 (6)	O1—C1—C2	118.05 (19)
O3^ii—Sr1—C7^ii	24.45 (4)	O1—C1—C6	121.47 (18)
O3^iii—Sr1—C7^ii	76.05 (5)	C2—C1—C6	120.5 (2)
O2^ii—Sr1—C7^ii	24.85 (5)	C3—C2—C1	119.6 (2)
O2^iii—Sr1—C7^ii	81.62 (5)	C3—C2—H2	120.2
O3^i—Sr1—C7^iii	95.50 (5)	C1—C2—H2	120.2
O3—Sr1—C7^iii	107.07 (5)	C2—C3—C4	121.1 (2)
O1W^i—Sr1—C7^iii	163.72 (6)	C2—C3—H3	119.5
O1W—Sr1—C7^iii	89.36 (5)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	76.05 (5)	C5—C4—C3	119.3 (2)
O3^iii—Sr1—C7^iii	24.45 (4)	C5—C4—H4	120.3
O2^ii—Sr1—C7^iii	81.62 (5)	C3—C4—H4	120.3
O2^iii—Sr1—C7^iii	24.85 (5)	C4—C5—C6	120.8 (2)
C7^ii—Sr1—C7^iii	74.42 (7)	C4—C5—H5	119.6
O3^i—Sr1—Sr1^ii	161.96 (3)	C6—C5—H5	119.6
O3—Sr1—Sr1^ii	36.84 (3)	C1—C6—C5	118.74 (19)
O1W^i—Sr1—Sr1^ii	78.63 (4)	C1—C6—C7	120.69 (18)
O1W—Sr1—Sr1^ii	124.31 (4)	C5—C6—C7	120.58 (18)
O3^ii—Sr1—Sr1^ii	35.14 (3)	O3—C7—O2	121.42 (19)
O3^iii—Sr1—Sr1^ii	111.89 (3)	O3—C7—C6	119.43 (17)
O2^ii—Sr1—Sr1^ii	81.76 (3)	O2—C7—C6	119.16 (17)
O2^iii—Sr1—Sr1^ii	74.71 (3)	O3—C7—Ca1^ii	58.33 (10)
C7^ii—Sr1—Sr1^ii	58.94 (4)	O2—C7—Ca1^ii	64.75 (11)
C7^iii—Sr1—Sr1^ii	91.47 (4)	C6—C7—Ca1^ii	166.17 (14)
O3^i—Sr1—Ca1^ii	161.96 (3)	O3—C7—Sr1^ii	58.33 (10)
O3—Sr1—Ca1^ii	36.84 (3)	O2—C7—Sr1^ii	64.75 (11)
O1W^i—Sr1—Ca1^ii	78.63 (4)	C6—C7—Sr1^ii	166.17 (14)
O1W—Sr1—Ca1^ii	124.31 (4)	Ca1^ii—C7—Sr1^ii	0.0
O3^ii—Sr1—Ca1^ii	35.14 (3)
O1—C1—C2—C3	−177.54 (19)	Sr1^ii—O3—C7—Ca1^ii	0.000 (1)
C6—C1—C2—C3	3.2 (3)	Sr1—O3—C7—Sr1^ii	−147.4 (3)
C1—C2—C3—C4	−1.5 (3)	Ca1^ii—O3—C7—Sr1^ii	0.000 (1)
C2—C3—C4—C5	−0.9 (3)	Ca1^ii—O2—C7—O3	−14.47 (19)
C3—C4—C5—C6	1.5 (3)	Sr1^ii—O2—C7—O3	−14.47 (19)
O1—C1—C6—C5	178.24 (18)	Ca1^ii—O2—C7—C6	165.07 (16)
C2—C1—C6—C5	−2.5 (3)	Sr1^ii—O2—C7—C6	165.07 (16)
O1—C1—C6—C7	−2.1 (3)	Sr1^ii—O2—C7—Ca1^ii	0.0
C2—C1—C6—C7	177.16 (18)	Ca1^ii—O2—C7—Sr1^ii	0.0
C4—C5—C6—C1	0.1 (3)	C1—C6—C7—O3	−160.15 (18)
C4—C5—C6—C7	−179.5 (2)	C5—C6—C7—O3	19.5 (3)
Sr1—O3—C7—O2	−132.0 (2)	C1—C6—C7—O2	20.3 (3)
Ca1^ii—O3—C7—O2	15.4 (2)	C5—C6—C7—O2	−160.04 (19)
Sr1^ii—O3—C7—O2	15.4 (2)	C1—C6—C7—Ca1^ii	123.2 (5)
Sr1—O3—C7—C6	48.5 (4)	C5—C6—C7—Ca1^ii	−57.2 (6)
Ca1^ii—O3—C7—C6	−164.14 (15)	C1—C6—C7—Sr1^ii	123.2 (5)
Sr1^ii—O3—C7—C6	−164.14 (15)	C5—C6—C7—Sr1^ii	−57.2 (6)
Sr1—O3—C7—Ca1^ii	−147.4 (3)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.90 (3)	1.80 (3)	2.597 (2)	147 (3)
O1W—H1W···O1^iv	0.81 (3)	2.03 (3)	2.827 (2)	173 (3)
O1W—H2W···O2^v	0.92 (3)	2.01 (3)	2.921 (2)	173 (3)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.

catena-Poly[[diaquastrontium(II)]-bis(µ₂-2-hydroxybenzoato)] (Sr100)

Crystal data

[Sr(C7H5O3)2(H2O)2]	F(000) = 800
Mr = 397.87	Dx = 1.754 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.5418 Å
a = 16.7182 (6) Å	Cell parameters from 1700 reflections
b = 11.4644 (4) Å	θ = 5.3–65.9°
c = 7.8627 (3) Å	µ = 5.36 mm^−1
β = 91.660 (3)°	T = 150 K
V = 1506.37 (9) Å^3	Prism, colourless
Z = 4	0.6 × 0.5 × 0.2 mm

Data collection

Oxford Diffraction Gemini S diffractometer	1259 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.016
ω scans	θmax = 65.6°, θmin = 5.3°
Absorption correction: analytical [CrysAlis PRO (Oxford Diffraction, 2010), based on expressions derived by Clark & Reid (1995)]	h = −19→19
Tmin = 0.120, Tmax = 0.461	k = −11→13
2454 measured reflections	l = −5→9
1272 independent reflections

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.027	w = 1/[σ^2(Fo^2) + (0.0464P)^2 + 2.8711P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.073	(Δ/σ)max < 0.001
S = 1.17	Δρmax = 0.68 e Å^−3
1272 reflections	Δρmin = −0.49 e Å^−3
118 parameters	Extinction correction: SHELXL-2014/7 (Sheldrick 2015, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
3 restraints	Extinction coefficient: 0.0030 (2)

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Sr1	0.5000	0.44431 (2)	−0.2500	0.00935 (19)
O1	0.25630 (11)	0.25371 (16)	0.2660 (2)	0.0170 (4)
O2	0.37709 (10)	0.39712 (15)	0.2644 (2)	0.0140 (4)
O3	0.45408 (10)	0.39012 (16)	0.0409 (2)	0.0143 (4)
O1W	0.39465 (12)	0.31301 (18)	−0.3853 (3)	0.0200 (4)
C1	0.29980 (15)	0.1867 (2)	0.1585 (3)	0.0130 (5)
C2	0.26953 (17)	0.0777 (2)	0.1141 (4)	0.0173 (6)
H2	0.2193	0.0529	0.1544	0.021*
C3	0.31329 (18)	0.0055 (2)	0.0107 (4)	0.0198 (6)
H3	0.2932	−0.0696	−0.0182	0.024*
C4	0.3864 (2)	0.0415 (2)	−0.0518 (4)	0.0212 (6)
H4	0.4165	−0.0092	−0.1211	0.025*
C5	0.41481 (17)	0.1514 (2)	−0.0121 (3)	0.0166 (6)
H5	0.4639	0.1770	−0.0569	0.020*
C6	0.37212 (15)	0.2254 (2)	0.0934 (3)	0.0124 (5)
C7	0.40301 (15)	0.3448 (2)	0.1348 (3)	0.0114 (5)
H1O	0.279 (2)	0.317 (2)	0.279 (5)	0.031 (10)*
H1W	0.3533 (15)	0.289 (3)	−0.344 (4)	0.029 (10)*
H2W	0.391 (2)	0.336 (3)	−0.487 (3)	0.030 (10)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.0106 (2)	0.0095 (2)	0.0081 (2)	0.000	0.00290 (13)	0.000
O1	0.0162 (9)	0.0165 (10)	0.0185 (10)	−0.0050 (8)	0.0071 (7)	−0.0010 (8)
O2	0.0150 (9)	0.0141 (9)	0.0132 (9)	−0.0021 (7)	0.0054 (7)	−0.0024 (7)
O3	0.0149 (9)	0.0148 (9)	0.0134 (9)	−0.0040 (7)	0.0049 (7)	−0.0007 (7)
O1W	0.0181 (10)	0.0281 (11)	0.0140 (10)	−0.0080 (8)	0.0040 (8)	0.0006 (8)
C1	0.0150 (12)	0.0150 (12)	0.0089 (12)	−0.0001 (10)	−0.0001 (10)	0.0025 (10)
C2	0.0193 (14)	0.0179 (12)	0.0145 (13)	−0.0069 (11)	−0.0004 (11)	0.0040 (11)
C3	0.0317 (16)	0.0112 (13)	0.0164 (13)	−0.0058 (11)	−0.0022 (12)	−0.0009 (10)
C4	0.0302 (17)	0.0157 (13)	0.0179 (15)	0.0015 (11)	0.0036 (13)	−0.0038 (11)
C5	0.0185 (13)	0.0172 (13)	0.0141 (13)	0.0002 (11)	0.0038 (10)	0.0003 (10)
C6	0.0141 (12)	0.0126 (12)	0.0106 (12)	0.0002 (10)	−0.0006 (10)	0.0021 (10)
C7	0.0103 (12)	0.0128 (12)	0.0111 (12)	−0.0001 (9)	−0.0010 (10)	0.0028 (10)

Geometric parameters (Å, º)

Sr1—O3	2.5116 (17)	O3—C7	1.257 (3)
Sr1—O3^i	2.5116 (17)	O3—Sr1^ii	2.6121 (17)
Sr1—O1W	2.528 (2)	O1W—H1W	0.819 (19)
Sr1—O1W^i	2.528 (2)	O1W—H2W	0.841 (19)
Sr1—O3^ii	2.6120 (17)	C1—C2	1.389 (4)
Sr1—O3^iii	2.6120 (17)	C1—C6	1.399 (4)
Sr1—O2^ii	2.7484 (17)	C2—C3	1.384 (4)
Sr1—O2^iii	2.7484 (17)	C2—H2	0.9500
Sr1—C7^ii	3.035 (3)	C3—C4	1.393 (4)
Sr1—C7^iii	3.035 (3)	C3—H3	0.9500
Sr1—Sr1^ii	4.1335 (2)	C4—C5	1.379 (4)
Sr1—Sr1^iv	4.1335 (2)	C4—H4	0.9500
Sr1—H2W	2.86 (3)	C5—C6	1.397 (4)
O1—C1	1.367 (3)	C5—H5	0.9500
O1—H1O	0.825 (19)	C6—C7	1.496 (4)
O2—C7	1.270 (3)	C7—Sr1^ii	3.035 (3)
O2—Sr1^ii	2.7484 (17)
O3—Sr1—O3^i	151.36 (8)	O3—Sr1—Sr1^iv	161.98 (4)
O3—Sr1—O1W	90.48 (6)	O3^i—Sr1—Sr1^iv	37.05 (4)
O3^i—Sr1—O1W	72.37 (6)	O1W—Sr1—Sr1^iv	78.63 (5)
O3—Sr1—O1W^i	72.37 (6)	O1W^i—Sr1—Sr1^iv	124.40 (4)
O3^i—Sr1—O1W^i	90.48 (6)	O3^ii—Sr1—Sr1^iv	111.47 (4)
O1W—Sr1—O1W^i	106.92 (10)	O3^iii—Sr1—Sr1^iv	35.40 (4)
O3—Sr1—O3^ii	72.46 (6)	O2^ii—Sr1—Sr1^iv	74.68 (4)
O3^i—Sr1—O3^ii	131.37 (6)	O2^iii—Sr1—Sr1^iv	81.70 (4)
O1W—Sr1—O3^ii	152.38 (6)	C7^ii—Sr1—Sr1^iv	91.32 (5)
O1W^i—Sr1—O3^ii	88.82 (6)	C7^iii—Sr1—Sr1^iv	58.98 (5)
O3—Sr1—O3^iii	131.37 (6)	Sr1^ii—Sr1—Sr1^iv	144.010 (14)
O3^i—Sr1—O3^iii	72.46 (6)	O3—Sr1—H2W	106.2 (5)
O1W—Sr1—O3^iii	88.82 (6)	O3^i—Sr1—H2W	60.4 (6)
O1W^i—Sr1—O3^iii	152.38 (6)	O1W—Sr1—H2W	16.6 (5)
O3^ii—Sr1—O3^iii	86.78 (8)	O1W^i—Sr1—H2W	116.2 (7)
O3—Sr1—O2^ii	116.73 (5)	O3^ii—Sr1—H2W	153.8 (7)
O3^i—Sr1—O2^ii	82.96 (5)	O3^iii—Sr1—H2W	74.6 (6)
O1W—Sr1—O2^ii	152.75 (6)	O2^ii—Sr1—H2W	136.6 (5)
O1W^i—Sr1—O2^ii	84.18 (6)	O2^iii—Sr1—H2W	81.3 (7)
O3^ii—Sr1—O2^ii	48.61 (5)	C7^ii—Sr1—H2W	150.2 (6)
O3^iii—Sr1—O2^ii	72.53 (5)	C7^iii—Sr1—H2W	79.9 (7)
O3—Sr1—O2^iii	82.96 (5)	Sr1^ii—Sr1—H2W	137.4 (6)
O3^i—Sr1—O2^iii	116.73 (5)	Sr1^iv—Sr1—H2W	62.1 (5)
O1W—Sr1—O2^iii	84.18 (6)	C1—O1—H1O	109 (3)
O1W^i—Sr1—O2^iii	152.75 (6)	C7—O2—Sr1^ii	90.36 (14)
O3^ii—Sr1—O2^iii	72.53 (5)	C7—O3—Sr1	150.19 (16)
O3^iii—Sr1—O2^iii	48.61 (5)	C7—O3—Sr1^ii	97.06 (15)
O2^ii—Sr1—O2^iii	97.18 (7)	Sr1—O3—Sr1^ii	107.54 (6)
O3—Sr1—C7^ii	95.74 (6)	Sr1—O1W—H1W	128 (3)
O3^i—Sr1—C7^ii	107.11 (6)	Sr1—O1W—H2W	104 (2)
O1W—Sr1—C7^ii	163.67 (7)	H1W—O1W—H2W	116 (4)
O1W^i—Sr1—C7^ii	89.37 (6)	O1—C1—C2	117.7 (2)
O3^ii—Sr1—C7^ii	24.27 (6)	O1—C1—C6	121.9 (2)
O3^iii—Sr1—C7^ii	75.74 (6)	C2—C1—C6	120.4 (2)
O2^ii—Sr1—C7^ii	24.74 (6)	C3—C2—C1	119.4 (3)
O2^iii—Sr1—C7^ii	81.62 (6)	C3—C2—H2	120.3
O3—Sr1—C7^iii	107.11 (6)	C1—C2—H2	120.3
O3^i—Sr1—C7^iii	95.74 (6)	C2—C3—C4	121.0 (3)
O1W—Sr1—C7^iii	89.37 (6)	C2—C3—H3	119.5
O1W^i—Sr1—C7^iii	163.67 (7)	C4—C3—H3	119.5
O3^ii—Sr1—C7^iii	75.74 (6)	C5—C4—C3	119.4 (3)
O3^iii—Sr1—C7^iii	24.27 (6)	C5—C4—H4	120.3
O2^ii—Sr1—C7^iii	81.62 (6)	C3—C4—H4	120.3
O2^iii—Sr1—C7^iii	24.74 (6)	C4—C5—C6	120.7 (3)
C7^ii—Sr1—C7^iii	74.37 (9)	C4—C5—H5	119.6
O3—Sr1—Sr1^ii	37.05 (4)	C6—C5—H5	119.6
O3^i—Sr1—Sr1^ii	161.98 (4)	C5—C6—C1	119.1 (2)
O1W—Sr1—Sr1^ii	124.40 (4)	C5—C6—C7	120.4 (2)
O1W^i—Sr1—Sr1^ii	78.63 (5)	C1—C6—C7	120.5 (2)
O3^ii—Sr1—Sr1^ii	35.40 (4)	O3—C7—O2	122.0 (2)
O3^iii—Sr1—Sr1^ii	111.47 (4)	O3—C7—C6	119.1 (2)
O2^ii—Sr1—Sr1^ii	81.70 (4)	O2—C7—C6	118.9 (2)
O2^iii—Sr1—Sr1^ii	74.68 (4)	O3—C7—Sr1^ii	58.66 (13)
C7^ii—Sr1—Sr1^ii	58.98 (5)	O2—C7—Sr1^ii	64.90 (13)
C7^iii—Sr1—Sr1^ii	91.32 (5)	C6—C7—Sr1^ii	166.48 (17)
O1—C1—C2—C3	−177.6 (2)	Sr1^ii—O3—C7—O2	15.1 (3)
C6—C1—C2—C3	2.8 (4)	Sr1—O3—C7—C6	49.6 (4)
C1—C2—C3—C4	−1.1 (4)	Sr1^ii—O3—C7—C6	−164.54 (19)
C2—C3—C4—C5	−1.1 (4)	Sr1—O3—C7—Sr1^ii	−145.8 (3)
C3—C4—C5—C6	1.7 (4)	Sr1^ii—O2—C7—O3	−14.2 (2)
C4—C5—C6—C1	−0.1 (4)	Sr1^ii—O2—C7—C6	165.4 (2)
C4—C5—C6—C7	−179.5 (3)	C5—C6—C7—O3	19.3 (4)
O1—C1—C6—C5	178.2 (2)	C1—C6—C7—O3	−160.1 (2)
C2—C1—C6—C5	−2.2 (4)	C5—C6—C7—O2	−160.3 (2)
O1—C1—C6—C7	−2.3 (4)	C1—C6—C7—O2	20.2 (4)
C2—C1—C6—C7	177.3 (2)	C5—C6—C7—Sr1^ii	−57.5 (8)
Sr1—O3—C7—O2	−130.7 (3)	C1—C6—C7—Sr1^ii	123.1 (7)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2; (iv) −x+1, −y+1, −z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O···O2	0.83 (2)	1.89 (3)	2.604 (2)	145 (4)
O1W—H1W···O1^v	0.82 (2)	2.01 (2)	2.823 (3)	172 (4)
O1W—H2W···O2^vi	0.84 (2)	2.08 (2)	2.925 (3)	178 (4)

Symmetry codes: (v) −x+1/2, −y+1/2, −z; (vi) x, y, z−1.

catena-Poly[[diaquabarium(II)/strontium(II)]-bis(µ₂-2-hydroxybenzoato)] (SrBa)

Crystal data

[Ba0.27Sr0.73(C7H5O3)2(H2O)2]	F(000) = 820
Mr = 411.35	Dx = 1.787 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.8381 (7) Å	Cell parameters from 7047 reflections
b = 11.4349 (5) Å	θ = 3.3–29.8°
c = 7.9433 (3) Å	µ = 3.31 mm^−1
β = 91.280 (4)°	T = 150 K
V = 1529.04 (11) Å^3	Cut prism, colourless
Z = 4	0.28 × 0.25 × 0.15 mm

Data collection

Oxford Diffraction Xcalibur E diffractometer	1685 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.033
ω scans	θmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −21→21
Tmin = 0.728, Tmax = 1.000	k = −14→14
10452 measured reflections	l = −10→10
1754 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.021	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.044	w = 1/[σ^2(Fo^2) + (0.0132P)^2 + 1.6161P] where P = (Fo^2 + 2Fc^2)/3
S = 1.17	(Δ/σ)max = 0.001
1754 reflections	Δρmax = 0.35 e Å^−3
118 parameters	Δρmin = −0.31 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	0.5000	0.43902 (2)	−0.2500	0.01477 (7)	0.729 (4)
Ba1	0.5000	0.43902 (2)	−0.2500	0.01477 (7)	0.271 (4)
O1	0.25640 (8)	0.25403 (12)	0.26510 (18)	0.0233 (3)
O2	0.37639 (8)	0.39626 (11)	0.26415 (17)	0.0215 (3)
O1W	0.39280 (9)	0.31015 (15)	−0.3903 (2)	0.0335 (4)
O3	0.45452 (8)	0.38793 (11)	0.04491 (18)	0.0233 (3)
C1	0.29899 (10)	0.18637 (16)	0.1589 (2)	0.0175 (4)
C2	0.26877 (12)	0.07775 (16)	0.1138 (2)	0.0226 (4)
H2	0.2188	0.0530	0.1541	0.027*
C3	0.31155 (13)	0.00609 (18)	0.0105 (3)	0.0267 (5)
H3	0.2908	−0.0685	−0.0195	0.032*
C4	0.38438 (13)	0.04069 (17)	−0.0508 (3)	0.0276 (5)
H4	0.4139	−0.0103	−0.1201	0.033*
C5	0.41326 (11)	0.14997 (17)	−0.0100 (2)	0.0223 (4)
H5	0.4625	0.1748	−0.0539	0.027*
C6	0.37156 (11)	0.22479 (15)	0.0947 (2)	0.0172 (4)
C7	0.40255 (10)	0.34315 (16)	0.1364 (2)	0.0176 (4)
H1W	0.3492 (17)	0.287 (2)	−0.361 (3)	0.048 (8)*
H2W	0.3864 (16)	0.326 (2)	−0.495 (4)	0.048 (8)*
H7	0.2843 (16)	0.319 (2)	0.285 (3)	0.052 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01305 (10)	0.01757 (11)	0.01383 (11)	0.000	0.00353 (7)	0.000
Ba1	0.01305 (10)	0.01757 (11)	0.01383 (11)	0.000	0.00353 (7)	0.000
O1	0.0196 (7)	0.0219 (7)	0.0288 (8)	−0.0043 (6)	0.0080 (6)	−0.0023 (6)
O2	0.0198 (7)	0.0189 (6)	0.0261 (8)	−0.0030 (5)	0.0063 (6)	−0.0051 (6)
O1W	0.0254 (8)	0.0447 (10)	0.0307 (9)	−0.0075 (7)	0.0081 (7)	0.0061 (8)
O3	0.0209 (7)	0.0200 (7)	0.0293 (8)	−0.0053 (5)	0.0095 (6)	−0.0022 (6)
C1	0.0179 (9)	0.0187 (9)	0.0159 (9)	−0.0006 (7)	0.0001 (7)	0.0037 (7)
C2	0.0255 (10)	0.0219 (10)	0.0204 (10)	−0.0077 (8)	−0.0009 (8)	0.0037 (8)
C3	0.0384 (12)	0.0184 (10)	0.0231 (11)	−0.0072 (9)	−0.0016 (9)	0.0001 (8)
C4	0.0357 (11)	0.0196 (10)	0.0276 (11)	0.0012 (8)	0.0044 (9)	−0.0041 (8)
C5	0.0227 (9)	0.0207 (9)	0.0238 (10)	−0.0001 (8)	0.0055 (8)	0.0002 (8)
C6	0.0173 (8)	0.0161 (9)	0.0183 (9)	−0.0018 (7)	−0.0006 (7)	0.0007 (7)
C7	0.0132 (8)	0.0177 (9)	0.0219 (10)	0.0003 (7)	0.0001 (7)	0.0009 (7)

Geometric parameters (Å, º)

Sr1—O3^i	2.5486 (13)	O1W—H2W	0.86 (3)
Sr1—O3	2.5486 (13)	O3—C7	1.259 (2)
Sr1—O1W^i	2.5654 (17)	O3—Ba1^ii	2.6646 (13)
Sr1—O1W	2.5655 (17)	O3—Sr1^ii	2.6646 (13)
Sr1—O3^ii	2.6647 (13)	C1—C2	1.386 (3)
Sr1—O3^iii	2.6647 (13)	C1—C6	1.405 (2)
Sr1—O2^ii	2.8113 (13)	C2—C3	1.375 (3)
Sr1—O2^iii	2.8113 (13)	C2—H2	0.9500
Sr1—C7^ii	3.1056 (18)	C3—C4	1.387 (3)
Sr1—C7^iii	3.1056 (18)	C3—H3	0.9500
Sr1—Ba1^ii	4.2094 (2)	C4—C5	1.377 (3)
Sr1—Sr1^ii	4.2094 (2)	C4—H4	0.9500
O1—C1	1.361 (2)	C5—C6	1.394 (3)
O1—H7	0.89 (3)	C5—H5	0.9500
O2—C7	1.270 (2)	C6—C7	1.485 (2)
O2—Ba1^ii	2.8112 (13)	C7—Ba1^ii	3.1056 (18)
O2—Sr1^ii	2.8112 (13)	C7—Sr1^ii	3.1056 (18)
O1W—H1W	0.82 (3)
O3^i—Sr1—O3	153.49 (6)	C7^iii—Sr1—Ba1^ii	89.85 (4)
O3^i—Sr1—O1W^i	92.55 (5)	O3^i—Sr1—Sr1^ii	161.72 (3)
O3—Sr1—O1W^i	72.06 (5)	O3—Sr1—Sr1^ii	37.10 (3)
O3^i—Sr1—O1W	72.06 (5)	O1W^i—Sr1—Sr1^ii	78.19 (4)
O3—Sr1—O1W	92.56 (5)	O1W—Sr1—Sr1^ii	125.82 (4)
O1W^i—Sr1—O1W	109.88 (8)	O3^ii—Sr1—Sr1^ii	35.23 (3)
O3^i—Sr1—O3^ii	130.09 (4)	O3^iii—Sr1—Sr1^ii	108.95 (3)
O3—Sr1—O3^ii	72.33 (4)	O2^ii—Sr1—Sr1^ii	80.29 (3)
O1W^i—Sr1—O3^ii	88.35 (5)	O2^iii—Sr1—Sr1^ii	74.02 (3)
O1W—Sr1—O3^ii	151.87 (5)	C7^ii—Sr1—Sr1^ii	58.08 (3)
O3^i—Sr1—O3^iii	72.33 (4)	C7^iii—Sr1—Sr1^ii	89.85 (4)
O3—Sr1—O3^iii	130.09 (4)	Ba1^ii—Sr1—Sr1^ii	0.0
O1W^i—Sr1—O3^iii	151.87 (5)	C1—O1—H7	107.6 (18)
O1W—Sr1—O3^iii	88.35 (5)	C7—O2—Ba1^ii	91.03 (10)
O3^ii—Sr1—O3^iii	84.09 (6)	C7—O2—Sr1^ii	91.03 (10)
O3^i—Sr1—O2^ii	83.05 (4)	Ba1^ii—O2—Sr1^ii	0.0
O3—Sr1—O2^ii	115.36 (4)	Sr1—O1W—H1W	133.7 (19)
O1W^i—Sr1—O2^ii	83.56 (5)	Sr1—O1W—H2W	111.9 (18)
O1W—Sr1—O2^ii	151.87 (5)	H1W—O1W—H2W	104 (3)
O3^ii—Sr1—O2^ii	47.47 (4)	C7—O3—Sr1	148.31 (13)
O3^iii—Sr1—O2^ii	71.39 (4)	C7—O3—Ba1^ii	98.23 (11)
O3^i—Sr1—O2^iii	115.36 (4)	Sr1—O3—Ba1^ii	107.7
O3—Sr1—O2^iii	83.05 (4)	C7—O3—Sr1^ii	98.23 (11)
O1W^i—Sr1—O2^iii	151.87 (5)	Sr1—O3—Sr1^ii	107.67 (4)
O1W—Sr1—O2^iii	83.56 (5)	Ba1^ii—O3—Sr1^ii	0.0
O3^ii—Sr1—O2^iii	71.39 (4)	O1—C1—C2	118.31 (16)
O3^iii—Sr1—O2^iii	47.47 (4)	O1—C1—C6	121.46 (16)
O2^ii—Sr1—O2^iii	95.86 (5)	C2—C1—C6	120.24 (17)
O3^i—Sr1—C7^ii	106.46 (5)	C3—C2—C1	119.61 (18)
O3—Sr1—C7^ii	94.84 (5)	C3—C2—H2	120.2
O1W^i—Sr1—C7^ii	88.42 (5)	C1—C2—H2	120.2
O1W—Sr1—C7^ii	161.62 (5)	C2—C3—C4	121.24 (18)
O3^ii—Sr1—C7^ii	23.65 (4)	C2—C3—H3	119.4
O3^iii—Sr1—C7^ii	74.03 (5)	C4—C3—H3	119.4
O2^ii—Sr1—C7^ii	24.14 (4)	C5—C4—C3	119.10 (19)
O2^iii—Sr1—C7^ii	80.67 (4)	C5—C4—H4	120.4
O3^i—Sr1—C7^iii	94.84 (5)	C3—C4—H4	120.4
O3—Sr1—C7^iii	106.46 (5)	C4—C5—C6	121.18 (18)
O1W^i—Sr1—C7^iii	161.62 (5)	C4—C5—H5	119.4
O1W—Sr1—C7^iii	88.42 (5)	C6—C5—H5	119.4
O3^ii—Sr1—C7^iii	74.03 (5)	C5—C6—C1	118.58 (17)
O3^iii—Sr1—C7^iii	23.65 (4)	C5—C6—C7	120.86 (16)
O2^ii—Sr1—C7^iii	80.67 (4)	C1—C6—C7	120.55 (16)
O2^iii—Sr1—C7^iii	24.14 (4)	O3—C7—O2	121.66 (17)
C7^ii—Sr1—C7^iii	73.35 (7)	O3—C7—C6	119.18 (16)
O3^i—Sr1—Ba1^ii	161.72 (3)	O2—C7—C6	119.16 (16)
O3—Sr1—Ba1^ii	37.10 (3)	O3—C7—Ba1^ii	58.12 (9)
O1W^i—Sr1—Ba1^ii	78.19 (4)	O2—C7—Ba1^ii	64.83 (9)
O1W—Sr1—Ba1^ii	125.82 (4)	C6—C7—Ba1^ii	167.51 (12)
O3^ii—Sr1—Ba1^ii	35.23 (3)	O3—C7—Sr1^ii	58.12 (9)
O3^iii—Sr1—Ba1^ii	108.95 (3)	O2—C7—Sr1^ii	64.83 (9)
O2^ii—Sr1—Ba1^ii	80.29 (3)	C6—C7—Sr1^ii	167.51 (12)
O2^iii—Sr1—Ba1^ii	74.02 (3)	Ba1^ii—C7—Sr1^ii	0.0
C7^ii—Sr1—Ba1^ii	58.08 (3)
O1—C1—C2—C3	−178.19 (18)	Sr1^ii—O3—C7—Ba1^ii	0.0
C6—C1—C2—C3	2.2 (3)	Sr1—O3—C7—Sr1^ii	−144.9 (2)
C1—C2—C3—C4	−0.5 (3)	Ba1^ii—O3—C7—Sr1^ii	0.0
C2—C3—C4—C5	−1.4 (3)	Ba1^ii—O2—C7—O3	−12.76 (18)
C3—C4—C5—C6	1.6 (3)	Sr1^ii—O2—C7—O3	−12.76 (18)
C4—C5—C6—C1	0.2 (3)	Ba1^ii—O2—C7—C6	166.69 (15)
C4—C5—C6—C7	−179.17 (19)	Sr1^ii—O2—C7—C6	166.69 (15)
O1—C1—C6—C5	178.34 (17)	Sr1^ii—O2—C7—Ba1^ii	0.0
C2—C1—C6—C5	−2.1 (3)	Ba1^ii—O2—C7—Sr1^ii	0.0
O1—C1—C6—C7	−2.3 (3)	C5—C6—C7—O3	18.5 (3)
C2—C1—C6—C7	177.26 (17)	C1—C6—C7—O3	−160.87 (18)
Sr1—O3—C7—O2	−131.29 (19)	C5—C6—C7—O2	−161.00 (18)
Ba1^ii—O3—C7—O2	13.61 (19)	C1—C6—C7—O2	19.7 (3)
Sr1^ii—O3—C7—O2	13.61 (19)	C5—C6—C7—Ba1^ii	−55.5 (7)
Sr1—O3—C7—C6	49.3 (3)	C1—C6—C7—Ba1^ii	125.1 (5)
Ba1^ii—O3—C7—C6	−165.83 (14)	C5—C6—C7—Sr1^ii	−55.5 (7)
Sr1^ii—O3—C7—C6	−165.83 (14)	C1—C6—C7—Sr1^ii	125.1 (5)
Sr1—O3—C7—Ba1^ii	−144.9 (2)

Symmetry codes: (i) −x+1, y, −z−1/2; (ii) −x+1, −y+1, −z; (iii) x, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H7···O2	0.89 (3)	1.80 (3)	2.5938 (18)	148 (3)
O1W—H1W···O1^iv	0.82 (3)	2.00 (3)	2.820 (2)	172 (3)
O1W—H2W···O2^v	0.86 (3)	2.08 (3)	2.923 (2)	169 (3)

Symmetry codes: (iv) −x+1/2, −y+1/2, −z; (v) x, y, z−1.