Poly[diaqua-μ₃-hydrogen­glutarato-μ₂-hydrogen­glutarato-strontium(II)]

The title compound, [Sr(C₅H₇O₄)₂(H₂O)₂]_n, crystallizes with an infinite polymeric network. The layered structure is built up from cross-linked infinite chains of one edge-sharing SrO₇(H₂O)₂ polyhedra. One of the two crystallographically distinct ligands acts by its deprotonated group in bis-bridging-chelating mode and the second involves its two ends in bidentate and monodentate modes, respectively. The inorganic layers are pillared by methyl­ene spacers and form empty channels. Inter­layer hydrogen bonds involve mainly the protonated ends of the ligands as donors.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.039
• wR factor = 0.070
• Data-to-parameter ratio = 27.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.16 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Sr1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.04

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: KappaCCD Software (Nonius, 1998); cell refinement: DENZO and SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).

Poly[diaqua-µ₃-hydrogenoglutarato-µ₂-hydrogenoglutarato-strontium(II)]

Crystal data

[Sr(C5H7O4)2(H2O)2]	Z = 2
Mr = 385.86	F(000) = 392.0
Triclinic, P1	Dx = 1.648 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.019 (1) Å	Cell parameters from 5660 reflections
b = 10.225 (1) Å	θ = 3.0–32.6°
c = 11.6000 (11) Å	µ = 3.51 mm^−1
α = 104.25 (5)°	T = 298 K
β = 101.92 (5)°	Prism, colourless
γ = 96.60 (5)°	0.3 × 0.2 × 0.2 mm
V = 777.4 (3) Å^3

Data collection

Nonius KappaCCD diffractometer	5686 independent reflections
Radiation source: fine-focus sealed tube	4752 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.049
ω scans	θmax = 32.6°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) (DENZO–SMN; Otwinowski & Minor, 1997)	h = 0→10
Tmin = 0.332, Tmax = 0.494	k = −15→15
44196 measured reflections	l = −17→16

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.070	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0014P)^2 + 1.0612P] where P = (Fo^2 + 2Fc^2)/3
5660 reflections	(Δ/σ)max = 0.001
208 parameters	Δρmax = 0.51 e Å^−3
6 restraints	Δρmin = −0.48 e Å^−3

Special details

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Sr1	0.22239 (3)	0.53296 (2)	0.404229 (19)	0.02097 (5)
O1	0.0962 (2)	0.40164 (17)	0.55366 (15)	0.0304 (3)
O2	0.4185 (2)	0.41841 (18)	0.58477 (15)	0.0313 (4)
C1	0.2585 (3)	0.3790 (2)	0.60830 (19)	0.0228 (4)
C2	0.2562 (3)	0.2998 (3)	0.7023 (2)	0.0340 (5)
H2A	0.1453	0.3171	0.7384	0.041*
H2B	0.2338	0.2027	0.6606	0.041*
C3	0.4409 (4)	0.3331 (3)	0.8037 (2)	0.0385 (6)
H3A	0.4629	0.4299	0.8464	0.046*
H3B	0.5522	0.3163	0.7681	0.046*
C4	0.4350 (4)	0.2516 (3)	0.8957 (3)	0.0484 (7)
H4A	0.3317	0.2750	0.9371	0.058*
H4B	0.4011	0.1548	0.8523	0.058*
C5	0.6270 (4)	0.2766 (3)	0.9900 (2)	0.0394 (6)
O3	0.7753 (3)	0.3456 (3)	0.9890 (2)	0.0723 (8)
O3W	0.6209 (3)	0.2119 (3)	1.0738 (2)	0.0658 (7)
H5W	0.745 (4)	0.236 (4)	1.135 (3)	0.099*
O5	0.2530 (3)	0.78936 (17)	0.37239 (18)	0.0414 (4)
O4W	0.2908 (4)	0.9437 (2)	0.5509 (2)	0.0550 (6)
H6W	0.317 (6)	0.868 (3)	0.581 (3)	0.083*
C6	0.2484 (4)	0.9037 (2)	0.4297 (3)	0.0358 (5)
C7	0.1856 (5)	1.0143 (3)	0.3741 (3)	0.0473 (7)
H7A	0.0526	1.0237	0.3822	0.057*
H7B	0.2719	1.1002	0.4211	0.057*
C8	0.1875 (6)	0.9926 (3)	0.2428 (3)	0.0598 (9)
H8A	0.1393	0.8965	0.2001	0.072*
H8B	0.3232	1.0139	0.2375	0.072*
C9	0.0652 (6)	1.0771 (3)	0.1782 (3)	0.0725 (12)
H9A	−0.0734	1.0393	0.1646	0.087*
H9B	0.0933	1.0681	0.0985	0.087*
C10	0.0984 (4)	1.2272 (2)	0.2449 (2)	0.0325 (5)
O7	−0.0502 (2)	1.28635 (19)	0.24726 (16)	0.0387 (4)
O8	0.2697 (3)	1.28941 (18)	0.29563 (17)	0.0395 (4)
O1W	0.0980 (3)	0.5216 (2)	0.17615 (18)	0.0514 (5)
H1W	−0.003 (4)	0.452 (3)	0.124 (3)	0.077*
H2W	0.146 (5)	0.572 (3)	0.127 (3)	0.077*
O2W	0.3432 (2)	0.72398 (18)	0.62259 (16)	0.0338 (4)
H3W	0.260 (4)	0.712 (3)	0.672 (2)	0.051*
H4W	0.471 (3)	0.725 (3)	0.665 (3)	0.051*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.01419 (7)	0.02628 (9)	0.02597 (9)	0.00515 (6)	0.00493 (6)	0.01294 (7)
O1	0.0164 (6)	0.0462 (9)	0.0394 (9)	0.0131 (6)	0.0090 (6)	0.0262 (8)
O2	0.0154 (6)	0.0465 (10)	0.0392 (9)	0.0065 (6)	0.0086 (6)	0.0231 (8)
C1	0.0177 (8)	0.0285 (10)	0.0249 (10)	0.0070 (7)	0.0041 (7)	0.0116 (8)
C2	0.0230 (10)	0.0462 (14)	0.0382 (13)	0.0040 (9)	0.0025 (9)	0.0264 (11)
C3	0.0303 (11)	0.0505 (15)	0.0352 (13)	0.0015 (11)	−0.0002 (10)	0.0219 (12)
C4	0.0318 (13)	0.071 (2)	0.0434 (15)	−0.0023 (13)	−0.0046 (11)	0.0349 (15)
C5	0.0335 (12)	0.0556 (16)	0.0289 (12)	0.0013 (11)	−0.0014 (10)	0.0215 (12)
O3	0.0472 (12)	0.111 (2)	0.0516 (13)	−0.0305 (13)	−0.0182 (10)	0.0543 (14)
O3W	0.0409 (11)	0.1062 (19)	0.0546 (13)	−0.0110 (12)	−0.0088 (10)	0.0578 (14)
O5	0.0481 (11)	0.0271 (9)	0.0530 (11)	0.0117 (8)	0.0137 (9)	0.0151 (8)
O4W	0.0820 (16)	0.0374 (11)	0.0473 (12)	0.0202 (11)	0.0117 (11)	0.0139 (9)
C6	0.0315 (11)	0.0281 (11)	0.0508 (15)	0.0072 (9)	0.0107 (11)	0.0150 (11)
C7	0.0623 (19)	0.0303 (13)	0.0538 (18)	0.0173 (13)	0.0145 (14)	0.0156 (12)
C8	0.100 (3)	0.0300 (14)	0.0447 (17)	0.0208 (16)	0.0059 (17)	0.0062 (12)
C9	0.105 (3)	0.0321 (15)	0.0500 (19)	0.0108 (17)	−0.0331 (19)	0.0001 (13)
C10	0.0390 (12)	0.0305 (11)	0.0239 (10)	0.0049 (10)	−0.0048 (9)	0.0107 (9)
O7	0.0291 (8)	0.0518 (11)	0.0389 (10)	0.0055 (8)	0.0026 (7)	0.0248 (9)
O8	0.0307 (9)	0.0353 (9)	0.0471 (11)	0.0100 (7)	0.0000 (8)	0.0077 (8)
O1W	0.0552 (12)	0.0560 (13)	0.0328 (10)	−0.0207 (10)	−0.0069 (9)	0.0222 (9)
O2W	0.0275 (8)	0.0410 (9)	0.0357 (9)	0.0084 (7)	0.0064 (7)	0.0157 (8)

Geometric parameters (Å, º)

Sr1—O1^i	2.5137 (16)	C5—O3	1.192 (3)
Sr1—O1	2.6645 (18)	C5—O3W	1.308 (3)
Sr1—O2^ii	2.4827 (15)	O3W—H5W	0.966 (19)
Sr1—O2	2.836 (2)	O5—C6	1.202 (3)
Sr1—O5	2.7269 (17)	O4W—C6	1.322 (3)
Sr1—O7^iii	2.920 (3)	O4W—H6W	0.946 (18)
Sr1—O8^iii	2.592 (2)	C6—C7	1.499 (3)
Sr1—O1W	2.578 (2)	C7—C8	1.487 (4)
Sr1—O2W	2.692 (3)	C7—H7A	0.9700
Sr1—Sr1^i	4.2728 (7)	C7—H7B	0.9700
O1—C1	1.260 (2)	C8—C9	1.506 (4)
O2—C1	1.255 (2)	C8—H8A	0.9700
C1—C2	1.512 (3)	C8—H8B	0.9700
C2—C3	1.501 (3)	C9—C10	1.506 (4)
C2—H2A	0.9700	C9—H9A	0.9700
C2—H2B	0.9700	C9—H9B	0.9700
C3—C4	1.511 (3)	C10—O8	1.243 (3)
C3—H3A	0.9700	C10—O7	1.266 (3)
C3—H3B	0.9700	O1W—H1W	0.936 (18)
C4—C5	1.501 (3)	O1W—H2W	0.938 (18)
C4—H4A	0.9700	O2W—H3W	0.918 (17)
C4—H4B	0.9700	O2W—H4W	0.932 (17)
O2^ii—Sr1—O1^i	153.44 (6)	C1—O2—Sr1^ii	161.16 (14)
O2^ii—Sr1—O1W	97.05 (8)	C1—O2—Sr1	91.66 (12)
O1^i—Sr1—O1W	90.57 (8)	Sr1^ii—O2—Sr1	107.10 (7)
O2^ii—Sr1—O8^iii	80.88 (8)	O2—C1—O1	121.65 (19)
O1^i—Sr1—O8^iii	125.65 (7)	O2—C1—C2	120.14 (18)
O1W—Sr1—O8^iii	78.05 (8)	O1—C1—C2	118.19 (18)
O2^ii—Sr1—O1	119.81 (6)	O2—C1—Sr1	64.74 (11)
O1^i—Sr1—O1	68.83 (6)	O1—C1—Sr1	56.92 (11)
O1W—Sr1—O1	134.32 (6)	C2—C1—Sr1	174.85 (14)
O8^iii—Sr1—O1	82.01 (6)	C3—C2—C1	115.09 (19)
O2^ii—Sr1—O2W	80.49 (8)	C3—C2—H2A	108.5
O1^i—Sr1—O2W	77.04 (7)	C1—C2—H2A	108.5
O1W—Sr1—O2W	138.49 (7)	C3—C2—H2B	108.5
O8^iii—Sr1—O2W	140.72 (6)	C1—C2—H2B	108.5
O1—Sr1—O2W	77.84 (6)	H2A—C2—H2B	107.5
O2^ii—Sr1—O5	80.00 (7)	C2—C3—C4	113.9 (2)
O1^i—Sr1—O5	79.04 (7)	C2—C3—H3A	108.8
O1W—Sr1—O5	69.19 (8)	C4—C3—H3A	108.8
O8^iii—Sr1—O5	139.36 (6)	C2—C3—H3B	108.8
O1—Sr1—O5	138.43 (6)	C4—C3—H3B	108.8
O2W—Sr1—O5	69.60 (7)	H3A—C3—H3B	107.7
O2^ii—Sr1—O2	72.90 (7)	C5—C4—C3	113.4 (2)
O1^i—Sr1—O2	111.58 (6)	C5—C4—H4A	108.9
O1W—Sr1—O2	149.19 (7)	C3—C4—H4A	108.9
O8^iii—Sr1—O2	71.68 (7)	C5—C4—H4B	108.9
O1—Sr1—O2	46.94 (4)	C3—C4—H4B	108.9
O2W—Sr1—O2	69.88 (6)	H4A—C4—H4B	107.7
O5—Sr1—O2	134.09 (7)	O3—C5—O3W	121.7 (2)
O2^ii—Sr1—O7^iii	125.10 (7)	O3—C5—C4	124.3 (2)
O1^i—Sr1—O7^iii	80.94 (7)	O3W—C5—C4	113.9 (2)
O1W—Sr1—O7^iii	62.85 (7)	C5—O3W—H5W	111 (3)
O8^iii—Sr1—O7^iii	46.44 (6)	C6—O5—Sr1	138.09 (18)
O1—Sr1—O7^iii	73.59 (6)	C6—O4W—H6W	109 (2)
O2W—Sr1—O7^iii	148.71 (6)	O5—C6—O4W	122.8 (2)
O5—Sr1—O7^iii	127.35 (6)	O5—C6—C7	124.8 (3)
O2—Sr1—O7^iii	98.56 (6)	O4W—C6—C7	112.3 (2)
O2^ii—Sr1—C10^iii	102.77 (8)	C8—C7—C6	115.6 (2)
O1^i—Sr1—C10^iii	103.74 (8)	C8—C7—H7A	108.4
O1W—Sr1—C10^iii	69.79 (8)	C6—C7—H7A	108.4
O8^iii—Sr1—C10^iii	22.64 (6)	C8—C7—H7B	108.4
O1—Sr1—C10^iii	76.07 (7)	C6—C7—H7B	108.4
O2W—Sr1—C10^iii	151.47 (6)	H7A—C7—H7B	107.4
O5—Sr1—C10^iii	138.91 (6)	C7—C8—C9	114.5 (3)
O2—Sr1—C10^iii	83.85 (7)	C7—C8—H8A	108.6
O7^iii—Sr1—C10^iii	23.82 (6)	C9—C8—H8A	108.6
O2^ii—Sr1—C1	96.49 (7)	C7—C8—H8B	108.6
O1^i—Sr1—C1	90.14 (6)	C9—C8—H8B	108.6
O1W—Sr1—C1	147.93 (6)	H8A—C8—H8B	107.6
O8^iii—Sr1—C1	75.60 (6)	C8—C9—C10	115.2 (2)
O1—Sr1—C1	23.34 (5)	C8—C9—H9A	108.5
O2W—Sr1—C1	72.55 (6)	C10—C9—H9A	108.5
O5—Sr1—C1	142.06 (7)	C8—C9—H9B	108.5
O2—Sr1—C1	23.60 (5)	C10—C9—H9B	108.5
O7^iii—Sr1—C1	85.64 (6)	H9A—C9—H9B	107.5
C10^iii—Sr1—C1	78.92 (6)	O8—C10—O7	121.9 (2)
O2^ii—Sr1—Sr1^i	146.75 (4)	O8—C10—C9	119.4 (3)
O1^i—Sr1—Sr1^i	35.56 (4)	O7—C10—C9	118.7 (3)
O1W—Sr1—Sr1^i	116.20 (6)	O8—C10—Sr1^iv	53.41 (13)
O8^iii—Sr1—Sr1^i	104.84 (6)	O7—C10—Sr1^iv	68.63 (14)
O1—Sr1—Sr1^i	33.27 (4)	C9—C10—Sr1^iv	172.11 (18)
O2W—Sr1—Sr1^i	74.74 (6)	C10—O7—Sr1^iv	87.56 (14)
O5—Sr1—Sr1^i	110.78 (6)	C10—O8—Sr1^iv	103.94 (16)
O2—Sr1—Sr1^i	77.91 (4)	Sr1—O1W—H1W	121 (2)
O7^iii—Sr1—Sr1^i	74.40 (5)	Sr1—O1W—H2W	131 (2)
C10^iii—Sr1—Sr1^i	89.40 (7)	H1W—O1W—H2W	107 (3)
C1—Sr1—Sr1^i	55.17 (5)	Sr1—O2W—H3W	110.7 (19)
C1—O1—Sr1^i	140.33 (14)	Sr1—O2W—H4W	114.3 (19)
C1—O1—Sr1	99.74 (12)	H3W—O2W—H4W	108 (3)
Sr1^i—O1—Sr1	111.17 (6)
C1—C2—C3—C4	−179.5 (2)	C6—C7—C8—C9	161.2 (3)
C2—C3—C4—C5	174.8 (3)	C7—C8—C9—C10	48.6 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3W—H5W···O7^v	0.97 (3)	1.66 (3)	2.623 (3)	175
O4W—H6W···O2W	0.95 (3)	1.68 (3)	2.619 (3)	174 (4)
O1W—H1W···O3^vi	0.93 (3)	1.96 (3)	2.862 (3)	164
O1W—H2W···O3^ii	0.94 (3)	1.89 (3)	2.831 (3)	173
O2W—H3W···O7^vii	0.92 (3)	1.90 (3)	2.798 (2)	166
O2W—H4W···O8^viii	0.93 (3)	1.82 (2)	2.718 (3)	164

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