

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619009082/lf3099sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2053229619009082/lf3099BSANEW30-4sup2.hkl |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2053229619009082/lf3099SRSANEW30-4sup3.hkl |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2053229619009082/lf3099BSMSsup4.hkl |
CCDC references: 1872180; 1559237; 1526999
Data collection: APEX2 (Bruker, 2004) for BSANEW30-4, SRSANEW30-4; APEX3 (Bruker, 2016) for BSMS. Cell refinement: APEX2 and SAINT (Bruker, 2004) for BSANEW30-4, SRSANEW30-4; APEX3 and SAINT (Bruker, 2016) for BSMS. Data reduction: SAINT and XPREP (Bruker, 2004) for BSANEW30-4, SRSANEW30-4; SAINT and XPREP (Bruker, 2016) for BSMS. For all structures, program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: ORTEP-3 (Farrugia, 2012) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b).
[Ba(C4O4)(H2O)3]·H2O | Z = 2 |
Mr = 321.44 | F(000) = 304 |
Triclinic, P1 | Dx = 2.436 Mg m−3 |
a = 6.8216 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 8.1815 (1) Å | Cell parameters from 9964 reflections |
c = 8.8083 (1) Å | θ = 2.6–34.8° |
α = 95.146 (8)° | µ = 4.55 mm−1 |
β = 106.652 (8)° | T = 296 K |
γ = 108.317 (7)° | BLOCK, colourless |
V = 438.30 (3) Å3 | 0.10 × 0.10 × 0.05 mm |
Bruker Kappa APEXII CCD diffractometer | 3008 independent reflections |
Radiation source: fine-focus sealed tube | 2693 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.047 |
ω and φ scan | θmax = 32.0°, θmin = 2.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | h = −9→10 |
Tmin = 0.547, Tmax = 0.745 | k = −12→12 |
17140 measured reflections | l = −13→13 |
Refinement on F2 | 12 restraints |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.025 | All H-atom parameters refined |
wR(F2) = 0.049 | w = 1/[σ2(Fo2) + (0.0145P)2 + 0.3502P] where P = (Fo2 + 2Fc2)/3 |
S = 1.14 | (Δ/σ)max = 0.001 |
3008 reflections | Δρmax = 1.10 e Å−3 |
150 parameters | Δρmin = −0.86 e Å−3 |
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. |
Refinement. Single crystal X-ray analysis was carried out using an Enraf (bruker) Nonius CAD4-MV31 single crystal X-ray diffractometer at 296 K using graphite monochromated Mo Kα radiation at the wave length of 0.71073 ?. Data collections were controlled by APEX 3 (Bruker, 2016) software with cell refinement and data reduction performed using SAINT (Bruker, 2016). Multi-scan absorption corrections were applied using SADABS (Bruker, 2016). The structures were all solved with SHELXT (Sheldrick, 2014) and refined by full-matrix least-squares on F2 using SHELXL (Sheldrick, 2014). |
x | y | z | Uiso*/Ueq | ||
C1 | 0.3837 (4) | −0.0634 (3) | 0.6404 (3) | 0.0139 (4) | |
C2 | 0.3793 (4) | −0.2423 (3) | 0.6071 (3) | 0.0150 (5) | |
C3 | 0.6168 (4) | −0.1778 (3) | 0.6543 (3) | 0.0150 (5) | |
C4 | 0.6245 (4) | 0.0030 (3) | 0.6912 (3) | 0.0137 (4) | |
Ba1 | 0.13547 (2) | 0.29336 (2) | 0.63490 (2) | 0.01391 (5) | |
O1 | 0.2349 (3) | −0.0009 (2) | 0.6159 (2) | 0.0210 (4) | |
O2 | 0.2253 (3) | −0.3865 (2) | 0.5476 (3) | 0.0223 (4) | |
O3 | 0.7560 (3) | −0.2488 (3) | 0.6517 (2) | 0.0215 (4) | |
O4 | 0.7730 (3) | 0.1521 (2) | 0.7355 (2) | 0.0202 (4) | |
O5 | 0.6009 (3) | 0.4236 (3) | 0.7515 (3) | 0.0260 (4) | |
O6 | 0.2632 (5) | 0.5636 (3) | 0.9029 (3) | 0.0402 (6) | |
O7 | 0.2694 (4) | 0.2102 (3) | 0.9467 (3) | 0.0346 (5) | |
O8 | 1.1200 (4) | −0.1578 (3) | 0.9193 (3) | 0.0325 (5) | |
H7B | 0.239 (5) | 0.102 (2) | 0.938 (4) | 0.036 (11)* | |
H7A | 0.402 (3) | 0.261 (4) | 0.996 (4) | 0.033 (10)* | |
H8A | 1.076 (7) | −0.169 (7) | 0.998 (3) | 0.076 (17)* | |
H8B | 1.010 (5) | −0.178 (5) | 0.836 (3) | 0.049 (12)* | |
H5A | 0.648 (7) | 0.506 (4) | 0.707 (5) | 0.072 (16)* | |
H5B | 0.649 (7) | 0.344 (4) | 0.735 (5) | 0.056 (13)* | |
H6A | 0.214 (8) | 0.648 (5) | 0.903 (5) | 0.074 (16)* | |
H6B | 0.281 (7) | 0.538 (5) | 0.995 (3) | 0.057 (14)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0128 (10) | 0.0149 (11) | 0.0144 (11) | 0.0041 (9) | 0.0056 (9) | 0.0050 (9) |
C2 | 0.0141 (11) | 0.0149 (11) | 0.0171 (12) | 0.0055 (9) | 0.0053 (9) | 0.0066 (9) |
C3 | 0.0151 (11) | 0.0156 (12) | 0.0151 (12) | 0.0058 (9) | 0.0050 (9) | 0.0058 (9) |
C4 | 0.0133 (10) | 0.0146 (11) | 0.0128 (11) | 0.0042 (9) | 0.0044 (9) | 0.0027 (9) |
Ba1 | 0.01250 (7) | 0.01207 (7) | 0.01781 (8) | 0.00464 (5) | 0.00548 (5) | 0.00364 (5) |
O1 | 0.0175 (9) | 0.0192 (9) | 0.0300 (11) | 0.0103 (7) | 0.0089 (8) | 0.0054 (8) |
O2 | 0.0158 (9) | 0.0123 (9) | 0.0330 (11) | 0.0012 (7) | 0.0034 (8) | 0.0051 (8) |
O3 | 0.0172 (9) | 0.0232 (10) | 0.0282 (11) | 0.0114 (8) | 0.0086 (8) | 0.0063 (8) |
O4 | 0.0173 (9) | 0.0142 (9) | 0.0236 (10) | −0.0002 (7) | 0.0057 (8) | 0.0018 (7) |
O5 | 0.0254 (10) | 0.0236 (11) | 0.0339 (12) | 0.0105 (9) | 0.0142 (9) | 0.0087 (9) |
O6 | 0.0645 (18) | 0.0351 (14) | 0.0261 (13) | 0.0290 (13) | 0.0109 (12) | 0.0048 (11) |
O7 | 0.0380 (14) | 0.0303 (13) | 0.0299 (13) | 0.0104 (11) | 0.0045 (11) | 0.0078 (10) |
O8 | 0.0336 (12) | 0.0383 (13) | 0.0241 (12) | 0.0132 (10) | 0.0067 (10) | 0.0081 (10) |
C1—O1 | 1.248 (3) | Ba1—O1i | 3.007 (2) |
C1—C2 | 1.457 (3) | Ba1—C2i | 3.417 (2) |
C1—C4 | 1.472 (3) | Ba1—Ba1i | 4.6868 (5) |
C2—O2 | 1.251 (3) | Ba1—Ba1v | 4.8320 (4) |
C2—C3 | 1.454 (3) | O1—Ba1i | 3.007 (2) |
C2—Ba1i | 3.417 (2) | O2—Ba1vi | 2.7295 (18) |
C3—O3 | 1.263 (3) | O2—Ba1i | 2.8901 (19) |
C3—C4 | 1.467 (3) | O3—Ba1iv | 2.851 (2) |
C4—O4 | 1.256 (3) | O4—Ba1vii | 2.8068 (18) |
Ba1—O1 | 2.7024 (18) | O5—H5A | 0.835 (18) |
Ba1—O2ii | 2.7295 (18) | O5—H5B | 0.831 (18) |
Ba1—O4iii | 2.8067 (19) | O6—H6A | 0.853 (18) |
Ba1—O6 | 2.809 (2) | O6—H6B | 0.842 (18) |
Ba1—O5 | 2.843 (2) | O7—H7B | 0.833 (17) |
Ba1—O7 | 2.851 (2) | O7—H7A | 0.827 (17) |
Ba1—O3iv | 2.851 (2) | O8—H8A | 0.836 (18) |
Ba1—O2i | 2.8901 (19) | O8—H8B | 0.846 (18) |
O1—C1—C2 | 132.1 (2) | O2i—Ba1—O1i | 64.18 (5) |
O1—C1—C4 | 137.5 (2) | O1—Ba1—C2i | 114.36 (6) |
C2—C1—C4 | 89.98 (19) | O2ii—Ba1—C2i | 81.14 (6) |
O2—C2—C3 | 137.0 (2) | O4iii—Ba1—C2i | 59.48 (6) |
O2—C2—C1 | 132.3 (2) | O6—Ba1—C2i | 108.47 (7) |
C3—C2—C1 | 90.41 (19) | O5—Ba1—C2i | 157.52 (6) |
O2—C2—Ba1i | 55.11 (13) | O7—Ba1—C2i | 128.87 (7) |
C3—C2—Ba1i | 154.29 (16) | O3iv—Ba1—C2i | 87.80 (6) |
C1—C2—Ba1i | 79.79 (13) | O2i—Ba1—C2i | 20.79 (5) |
O3—C3—C2 | 134.2 (2) | O1i—Ba1—C2i | 44.72 (5) |
O3—C3—C4 | 135.3 (2) | O1—Ba1—Ba1i | 37.02 (4) |
C2—C3—C4 | 90.30 (19) | O2ii—Ba1—Ba1i | 135.96 (5) |
O4—C4—C3 | 135.1 (2) | O4iii—Ba1—Ba1i | 78.90 (4) |
O4—C4—C1 | 135.4 (2) | O6—Ba1—Ba1i | 154.69 (5) |
C3—C4—C1 | 89.29 (19) | O5—Ba1—Ba1i | 110.38 (5) |
O1—Ba1—O2ii | 141.89 (6) | O7—Ba1—Ba1i | 93.65 (5) |
O1—Ba1—O4iii | 95.94 (6) | O3iv—Ba1—Ba1i | 66.69 (4) |
O2ii—Ba1—O4iii | 121.08 (6) | O2i—Ba1—Ba1i | 96.85 (4) |
O1—Ba1—O6 | 129.34 (7) | O1i—Ba1—Ba1i | 32.75 (3) |
O2ii—Ba1—O6 | 69.05 (7) | C2i—Ba1—Ba1i | 77.40 (4) |
O4iii—Ba1—O6 | 83.19 (7) | O1—Ba1—Ba1v | 149.10 (4) |
O1—Ba1—O5 | 76.59 (6) | O2ii—Ba1—Ba1v | 31.69 (4) |
O2ii—Ba1—O5 | 79.00 (6) | O4iii—Ba1—Ba1v | 95.15 (4) |
O4iii—Ba1—O5 | 141.56 (6) | O6—Ba1—Ba1v | 80.62 (5) |
O6—Ba1—O5 | 73.90 (8) | O5—Ba1—Ba1v | 110.62 (4) |
O1—Ba1—O7 | 69.27 (7) | O7—Ba1—Ba1v | 141.52 (5) |
O2ii—Ba1—O7 | 129.30 (7) | O3iv—Ba1—Ba1v | 80.58 (4) |
O4iii—Ba1—O7 | 69.39 (7) | O2i—Ba1—Ba1v | 29.74 (4) |
O6—Ba1—O7 | 63.13 (7) | O1i—Ba1—Ba1v | 88.45 (3) |
O5—Ba1—O7 | 72.77 (7) | C2i—Ba1—Ba1v | 49.75 (4) |
O1—Ba1—O3iv | 71.72 (6) | Ba1i—Ba1—Ba1v | 118.514 (8) |
O2ii—Ba1—O3iv | 74.54 (6) | C1—O1—Ba1 | 146.27 (17) |
O4iii—Ba1—O3iv | 137.18 (6) | C1—O1—Ba1i | 101.01 (16) |
O6—Ba1—O3iv | 136.67 (7) | Ba1—O1—Ba1i | 110.23 (6) |
O5—Ba1—O3iv | 76.87 (6) | C2—O2—Ba1vi | 133.18 (16) |
O7—Ba1—O3iv | 134.83 (6) | C2—O2—Ba1i | 104.10 (15) |
O1—Ba1—O2i | 133.75 (6) | Ba1vi—O2—Ba1i | 118.57 (6) |
O2ii—Ba1—O2i | 61.43 (6) | C3—O3—Ba1iv | 119.53 (16) |
O4iii—Ba1—O2i | 70.28 (5) | C4—O4—Ba1vii | 130.53 (17) |
O6—Ba1—O2i | 93.74 (7) | Ba1—O5—H5A | 110 (3) |
O5—Ba1—O2i | 140.28 (6) | Ba1—O5—H5B | 111 (3) |
O7—Ba1—O2i | 135.28 (7) | H5A—O5—H5B | 111 (3) |
O3iv—Ba1—O2i | 88.76 (6) | Ba1—O6—H6A | 124 (3) |
O1—Ba1—O1i | 69.77 (6) | Ba1—O6—H6B | 118 (3) |
O2ii—Ba1—O1i | 114.41 (6) | H6A—O6—H6B | 107 (3) |
O4iii—Ba1—O1i | 66.86 (5) | Ba1—O7—H7B | 110 (3) |
O6—Ba1—O1i | 147.06 (7) | Ba1—O7—H7A | 113 (3) |
O5—Ba1—O1i | 138.71 (6) | H7B—O7—H7A | 109 (2) |
O7—Ba1—O1i | 114.66 (6) | H8A—O8—H8B | 108 (3) |
O3iv—Ba1—O1i | 70.43 (5) | ||
O1—C1—C2—O2 | −1.9 (5) | C2—C1—C4—O4 | 176.1 (3) |
C4—C1—C2—O2 | −175.4 (3) | O1—C1—C4—C3 | −171.9 (3) |
O1—C1—C2—C3 | 172.5 (3) | C2—C1—C4—C3 | 0.93 (19) |
C4—C1—C2—C3 | −0.94 (19) | C2—C1—O1—Ba1 | −176.6 (2) |
O1—C1—C2—Ba1i | 16.4 (3) | C4—C1—O1—Ba1 | −6.3 (6) |
C4—C1—C2—Ba1i | −157.04 (15) | C2—C1—O1—Ba1i | −18.8 (3) |
O2—C2—C3—O3 | −0.3 (5) | C4—C1—O1—Ba1i | 151.5 (3) |
C1—C2—C3—O3 | −174.3 (3) | C3—C2—O2—Ba1vi | 54.5 (4) |
Ba1i—C2—C3—O3 | −107.4 (4) | C1—C2—O2—Ba1vi | −133.6 (2) |
O2—C2—C3—C4 | 175.0 (3) | Ba1i—C2—O2—Ba1vi | −155.8 (3) |
C1—C2—C3—C4 | 0.95 (19) | C3—C2—O2—Ba1i | −149.7 (3) |
Ba1i—C2—C3—C4 | 67.8 (4) | C1—C2—O2—Ba1i | 22.2 (3) |
O3—C3—C4—O4 | −1.1 (5) | C2—C3—O3—Ba1iv | 85.9 (3) |
C2—C3—C4—O4 | −176.2 (3) | C4—C3—O3—Ba1iv | −87.3 (3) |
O3—C3—C4—C1 | 174.2 (3) | C3—C4—O4—Ba1vii | 41.8 (4) |
C2—C3—C4—C1 | −0.94 (19) | C1—C4—O4—Ba1vii | −131.4 (3) |
O1—C1—C4—O4 | 3.3 (5) |
Symmetry codes: (i) −x, −y, −z+1; (ii) x, y+1, z; (iii) x−1, y, z; (iv) −x+1, −y, −z+1; (v) −x, −y+1, −z+1; (vi) x, y−1, z; (vii) x+1, y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O7—H7B···O8iii | 0.83 (2) | 2.00 (2) | 2.821 (3) | 171 (3) |
O7—H7A···O6viii | 0.83 (2) | 2.15 (2) | 2.963 (4) | 168 (3) |
O8—H8A···O4ix | 0.84 (2) | 2.25 (3) | 2.909 (3) | 136 (4) |
O8—H8A···O7x | 0.84 (2) | 2.46 (3) | 3.131 (4) | 138 (4) |
O8—H8B···O3 | 0.85 (2) | 1.89 (2) | 2.729 (3) | 174 (4) |
O5—H5A···O3ii | 0.84 (2) | 2.06 (2) | 2.872 (3) | 163 (4) |
O5—H5B···O4 | 0.83 (2) | 2.01 (2) | 2.831 (3) | 171 (4) |
O6—H6A···O8xi | 0.85 (2) | 1.90 (2) | 2.756 (3) | 175 (5) |
O6—H6B···O5viii | 0.84 (2) | 2.10 (3) | 2.899 (3) | 158 (4) |
Symmetry codes: (ii) x, y+1, z; (iii) x−1, y, z; (viii) −x+1, −y+1, −z+2; (ix) −x+2, −y, −z+2; (x) −x+1, −y, −z+2; (xi) x−1, y+1, z. |
[Sr(C4O4)(H2O)2]·H2O | Z = 2 |
Mr = 253.71 | F(000) = 248 |
Triclinic, P1 | Dx = 2.318 Mg m−3 |
a = 6.0313 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 7.7677 (3) Å | Cell parameters from 9995 reflections |
c = 8.6375 (3) Å | θ = 2.9–36.1° |
α = 101.270 (2)° | µ = 7.42 mm−1 |
β = 94.952 (2)° | T = 296 K |
γ = 111.578 (2)° | Block, colourless |
V = 363.45 (2) Å3 | 0.15 × 0.10 × 0.05 mm |
Bruker Kappa APEXII CCD diffractometer | 2604 independent reflections |
Radiation source: fine-focus sealed tube | 2440 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
ω and φ scan | θmax = 32.5°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | h = −9→9 |
Tmin = 0.499, Tmax = 0.748 | k = −11→11 |
14971 measured reflections | l = −13→13 |
Refinement on F2 | Hydrogen site location: difference Fourier map |
Least-squares matrix: full | All H-atom parameters refined |
R[F2 > 2σ(F2)] = 0.018 | w = 1/[σ2(Fo2) + (0.0179P)2 + 0.0871P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.043 | (Δ/σ)max = 0.004 |
S = 1.07 | Δρmax = 0.49 e Å−3 |
2604 reflections | Δρmin = −0.40 e Å−3 |
134 parameters | Extinction correction: SHELXL2014 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
9 restraints | Extinction coefficient: 0.068 (2) |
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. |
Refinement. Single crystal X-ray analysis was carried out using an Enraf (bruker) Nonius CAD4-MV31 single crystal X-ray diffractometer at 296 K using graphite monochromated Mo Kα radiation at the wave length of 0.71073 ?. Data collections were controlled by APEX 3 (Bruker, 2016) software with cell refinement and data reduction performed using SAINT (Bruker, 2016). Multi-scan absorption corrections were applied using SADABS (Bruker, 2016). The structures were all solved with SHELXT (Sheldrick, 2014) and refined by full-matrix least-squares on F2 using SHELXL (Sheldrick, 2014). |
x | y | z | Uiso*/Ueq | ||
C1 | 0.1578 (2) | 0.54759 (18) | 0.95276 (16) | 0.0134 (2) | |
C2 | 0.0077 (2) | 0.36680 (18) | 0.98712 (16) | 0.0123 (2) | |
C3 | 0.9671 (2) | 0.5975 (2) | 0.58485 (16) | 0.0144 (2) | |
C4 | 0.8169 (2) | 0.41558 (19) | 0.47211 (16) | 0.0141 (2) | |
O1 | 0.34677 (19) | 0.60251 (15) | 0.89426 (14) | 0.0205 (2) | |
O2 | 0.01996 (18) | 0.20651 (13) | 0.97124 (12) | 0.01593 (19) | |
O3 | 0.9315 (2) | 0.71817 (16) | 0.68708 (13) | 0.0225 (2) | |
O4 | 0.59549 (19) | 0.31063 (16) | 0.43699 (13) | 0.0216 (2) | |
O5 | 0.36036 (19) | 1.01521 (15) | 0.85078 (13) | 0.01772 (19) | |
O7 | 0.3353 (2) | 1.27545 (17) | 0.68587 (16) | 0.0274 (3) | |
Sr1 | 0.68523 (2) | 0.87328 (2) | 0.83645 (2) | 0.01111 (5) | |
O6 | 0.8202 (3) | 1.0739 (2) | 0.62887 (18) | 0.0379 (3) | |
H6A | 0.966 (3) | 1.135 (4) | 0.632 (4) | 0.063 (9)* | |
H5B | 0.232 (3) | 0.920 (2) | 0.804 (3) | 0.035 (6)* | |
H5A | 0.364 (4) | 1.098 (3) | 0.800 (3) | 0.038 (6)* | |
H7B | 0.360 (5) | 1.377 (3) | 0.754 (3) | 0.055 (8)* | |
H7A | 0.406 (4) | 1.303 (3) | 0.611 (2) | 0.046 (7)* | |
H6B | 0.733 (6) | 1.074 (7) | 0.556 (4) | 0.15 (2)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0140 (6) | 0.0110 (5) | 0.0156 (6) | 0.0045 (4) | 0.0043 (5) | 0.0040 (4) |
C2 | 0.0129 (5) | 0.0102 (5) | 0.0140 (6) | 0.0040 (4) | 0.0033 (4) | 0.0036 (4) |
C3 | 0.0132 (6) | 0.0181 (6) | 0.0123 (6) | 0.0081 (5) | 0.0015 (4) | 0.0009 (5) |
C4 | 0.0133 (6) | 0.0169 (6) | 0.0122 (6) | 0.0067 (5) | 0.0021 (4) | 0.0022 (5) |
O1 | 0.0174 (5) | 0.0161 (5) | 0.0291 (6) | 0.0050 (4) | 0.0125 (4) | 0.0074 (4) |
O2 | 0.0187 (5) | 0.0100 (4) | 0.0198 (5) | 0.0065 (4) | 0.0034 (4) | 0.0033 (4) |
O3 | 0.0194 (5) | 0.0252 (5) | 0.0205 (5) | 0.0125 (4) | 0.0017 (4) | −0.0066 (4) |
O4 | 0.0120 (5) | 0.0255 (5) | 0.0194 (5) | 0.0021 (4) | 0.0024 (4) | −0.0016 (4) |
O5 | 0.0169 (5) | 0.0165 (5) | 0.0209 (5) | 0.0084 (4) | 0.0021 (4) | 0.0041 (4) |
O7 | 0.0377 (7) | 0.0219 (5) | 0.0278 (6) | 0.0135 (5) | 0.0169 (5) | 0.0090 (5) |
Sr1 | 0.00949 (6) | 0.01009 (6) | 0.01363 (7) | 0.00395 (4) | 0.00293 (4) | 0.00206 (4) |
O6 | 0.0391 (8) | 0.0349 (7) | 0.0314 (7) | 0.0011 (6) | 0.0044 (6) | 0.0175 (6) |
C1—O1 | 1.2499 (16) | O5—Sr1vi | 2.7410 (11) |
C1—C2i | 1.4664 (18) | O5—H5B | 0.848 (15) |
C1—C2 | 1.4678 (17) | O5—H5A | 0.841 (15) |
C2—O2 | 1.2560 (15) | O7—H7B | 0.842 (16) |
C2—C1i | 1.4664 (18) | O7—H7A | 0.826 (16) |
C3—O3 | 1.2494 (16) | Sr1—O4v | 2.5879 (11) |
C3—C4 | 1.4610 (19) | Sr1—O2vii | 2.5892 (10) |
C3—C4ii | 1.4621 (18) | Sr1—O6 | 2.5916 (13) |
C4—O4 | 1.2541 (17) | Sr1—O2iv | 2.6473 (10) |
C4—C3ii | 1.4621 (18) | Sr1—O5vi | 2.7410 (11) |
O1—Sr1 | 2.5037 (10) | Sr1—Sr1viii | 4.0928 (3) |
O2—Sr1iii | 2.5892 (10) | Sr1—Sr1vi | 4.3592 (3) |
O2—Sr1iv | 2.6473 (10) | Sr1—H5B | 2.88 (2) |
O3—Sr1 | 2.5223 (10) | O6—H6A | 0.825 (17) |
O4—Sr1v | 2.5879 (11) | O6—H6B | 0.786 (18) |
O5—Sr1 | 2.5783 (10) | ||
O1—C1—C2i | 135.64 (12) | O5—Sr1—O2iv | 139.76 (3) |
O1—C1—C2 | 134.36 (12) | O4v—Sr1—O2iv | 133.52 (3) |
C2i—C1—C2 | 89.99 (10) | O2vii—Sr1—O2iv | 77.19 (3) |
O2—C2—C1i | 135.75 (12) | O6—Sr1—O2iv | 124.58 (4) |
O2—C2—C1 | 134.24 (12) | O1—Sr1—O5vi | 72.71 (4) |
C1i—C2—C1 | 90.01 (10) | O3—Sr1—O5vi | 136.99 (3) |
O3—C3—C4 | 136.13 (13) | O5—Sr1—O5vi | 69.97 (4) |
O3—C3—C4ii | 133.92 (13) | O4v—Sr1—O5vi | 137.92 (3) |
C4—C3—C4ii | 89.94 (10) | O2vii—Sr1—O5vi | 69.86 (3) |
O4—C4—C3 | 135.94 (13) | O6—Sr1—O5vi | 130.06 (5) |
O4—C4—C3ii | 134.00 (13) | O2iv—Sr1—O5vi | 69.82 (3) |
C3—C4—C3ii | 90.06 (10) | O1—Sr1—Sr1viii | 117.69 (3) |
C1—O1—Sr1 | 148.28 (9) | O3—Sr1—Sr1viii | 81.92 (3) |
C2—O2—Sr1iii | 128.17 (9) | O5—Sr1—Sr1viii | 119.89 (3) |
C2—O2—Sr1iv | 124.95 (9) | O4v—Sr1—Sr1viii | 157.83 (2) |
Sr1iii—O2—Sr1iv | 102.81 (3) | O2vii—Sr1—Sr1viii | 39.10 (2) |
C3—O3—Sr1 | 156.36 (10) | O6—Sr1—Sr1viii | 97.87 (4) |
C4—O4—Sr1v | 131.61 (9) | O2iv—Sr1—Sr1viii | 38.09 (2) |
Sr1—O5—Sr1vi | 110.03 (4) | O5vi—Sr1—Sr1viii | 63.83 (2) |
Sr1—O5—H5B | 102.5 (15) | O1—Sr1—Sr1vi | 73.25 (2) |
Sr1vi—O5—H5B | 108.2 (16) | O3—Sr1—Sr1vi | 170.71 (3) |
Sr1—O5—H5A | 119.7 (16) | O5—Sr1—Sr1vi | 36.21 (2) |
Sr1vi—O5—H5A | 111.6 (16) | O4v—Sr1—Sr1vi | 110.74 (2) |
H5B—O5—H5A | 103.7 (18) | O2vii—Sr1—Sr1vi | 77.75 (2) |
H7B—O7—H7A | 109 (2) | O6—Sr1—Sr1vi | 109.88 (4) |
O1—Sr1—O3 | 104.70 (4) | O2iv—Sr1—Sr1vi | 103.56 (2) |
O1—Sr1—O5 | 80.15 (4) | O5vi—Sr1—Sr1vi | 33.76 (2) |
O3—Sr1—O5 | 153.03 (4) | Sr1viii—Sr1—Sr1vi | 91.001 (5) |
O1—Sr1—O4v | 74.56 (4) | O1—Sr1—H5B | 67.6 (4) |
O3—Sr1—O4v | 76.88 (3) | O3—Sr1—H5B | 142.7 (4) |
O5—Sr1—O4v | 79.03 (4) | O5—Sr1—H5B | 16.7 (3) |
O1—Sr1—O2vii | 142.38 (4) | O4v—Sr1—H5B | 65.8 (4) |
O3—Sr1—O2vii | 100.05 (3) | O2vii—Sr1—H5B | 107.1 (3) |
O5—Sr1—O2vii | 90.42 (3) | O6—Sr1—H5B | 89.1 (4) |
O4v—Sr1—O2vii | 139.45 (4) | O2iv—Sr1—H5B | 143.4 (5) |
O1—Sr1—O6 | 144.39 (5) | O5vi—Sr1—H5B | 77.6 (5) |
O3—Sr1—O6 | 77.22 (5) | Sr1viii—Sr1—H5B | 134.8 (4) |
O5—Sr1—O6 | 83.73 (5) | Sr1vi—Sr1—H5B | 45.5 (4) |
O4v—Sr1—O6 | 71.30 (4) | Sr1—O6—H6A | 119 (2) |
O2vii—Sr1—O6 | 68.67 (4) | Sr1—O6—H6B | 124 (3) |
O1—Sr1—O2iv | 86.78 (3) | H6A—O6—H6B | 116 (3) |
O3—Sr1—O2iv | 67.17 (3) | ||
O1—C1—C2—O2 | 1.1 (3) | C2—C1—O1—Sr1 | −170.03 (12) |
C2i—C1—C2—O2 | −179.7 (2) | C1i—C2—O2—Sr1iii | 50.8 (2) |
O1—C1—C2—C1i | −179.2 (2) | C1—C2—O2—Sr1iii | −129.65 (14) |
C2i—C1—C2—C1i | 0.000 (1) | C1i—C2—O2—Sr1iv | −102.56 (17) |
O3—C3—C4—O4 | −1.1 (3) | C1—C2—O2—Sr1iv | 77.04 (18) |
C4ii—C3—C4—O4 | 179.6 (2) | C4—C3—O3—Sr1 | −9.2 (4) |
O3—C3—C4—C3ii | 179.3 (2) | C4ii—C3—O3—Sr1 | 169.77 (16) |
C4ii—C3—C4—C3ii | 0.000 (1) | C3—C4—O4—Sr1v | 137.14 (14) |
C2i—C1—O1—Sr1 | 11.1 (3) | C3ii—C4—O4—Sr1v | −43.4 (2) |
Symmetry codes: (i) −x, −y+1, −z+2; (ii) −x+2, −y+1, −z+1; (iii) x−1, y−1, z; (iv) −x+1, −y+1, −z+2; (v) −x+1, −y+1, −z+1; (vi) −x+1, −y+2, −z+2; (vii) x+1, y+1, z; (viii) −x+2, −y+2, −z+2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O6—H6A···O7ix | 0.83 (2) | 2.05 (2) | 2.864 (2) | 168 (3) |
O5—H5B···O3x | 0.85 (2) | 1.93 (2) | 2.7779 (16) | 175 (2) |
O5—H5A···O7 | 0.84 (2) | 1.89 (2) | 2.7296 (16) | 174 (2) |
O7—H7B···O1xi | 0.84 (2) | 1.96 (2) | 2.7860 (16) | 168 (3) |
O7—H7A···O4xi | 0.83 (2) | 1.96 (2) | 2.7666 (16) | 165 (2) |
Symmetry codes: (ix) x+1, y, z; (x) x−1, y, z; (xi) x, y+1, z. |
[Ba0.85Sr0.15(C4O4)(H2O)3]·H2O | Z = 2 |
Mr = 313.99 | F(000) = 299 |
Triclinic, P1 | Dx = 2.372 Mg m−3 |
a = 6.8271 (7) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 8.1878 (9) Å | Cell parameters from 9936 reflections |
c = 8.8227 (9) Å | θ = 3.3–33.3° |
α = 95.18 (4)° | µ = 4.77 mm−1 |
β = 106.64 (5)° | T = 296 K |
γ = 108.33 (4)° | Block, colourless |
V = 439.66 (16) Å3 | 0.20 × 0.15 × 0.10 mm |
Bruker Kappa APEX3 CMOS diffractometer | 2451 independent reflections |
Radiation source: fine-focus sealed tube | 2345 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
ω and φ scan | θmax = 29.5°, θmin = 3.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2016) | h = −9→9 |
Tmin = 0.558, Tmax = 0.746 | k = −11→11 |
15596 measured reflections | l = −12→12 |
Refinement on F2 | 13 restraints |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | Only H-atom coordinates refined |
wR(F2) = 0.060 | w = 1/[σ2(Fo2) + (0.0291P)2 + 0.6593P] where P = (Fo2 + 2Fc2)/3 |
S = 1.13 | (Δ/σ)max = 0.001 |
2451 reflections | Δρmax = 1.51 e Å−3 |
153 parameters | Δρmin = −1.58 e Å−3 |
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. |
Refinement. Single crystal X-ray analysis was carried out using an Enraf (bruker) Nonius CAD4-MV31 single crystal X-ray diffractometer at 296 K using graphite monochromated Mo Kα radiation at the wave length of 0.71073 ?. Data collections were controlled by APEX 3 (Bruker, 2016) software with cell refinement and data reduction performed using SAINT (Bruker, 2016). Multi-scan absorption corrections were applied using SADABS (Bruker, 2016). The structures were all solved with SHELXT (Sheldrick, 2014) and refined by full-matrix least-squares on F2 using SHELXL (Sheldrick, 2014). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.3834 (4) | 0.4374 (3) | 0.6401 (3) | 0.0162 (5) | |
C2 | 0.6250 (4) | 0.5030 (4) | 0.6913 (3) | 0.0164 (5) | |
C3 | 0.6178 (4) | 0.3223 (4) | 0.6546 (3) | 0.0167 (5) | |
C4 | 0.3797 (4) | 0.2583 (3) | 0.6074 (3) | 0.0161 (5) | |
O1 | 0.2346 (4) | 0.4994 (3) | 0.6157 (3) | 0.0230 (4) | |
O2 | 0.2245 (3) | 0.1134 (3) | 0.5482 (3) | 0.0246 (4) | |
O3 | 0.7560 (4) | 0.2510 (3) | 0.6514 (3) | 0.0237 (4) | |
O4 | 0.7727 (3) | 0.6518 (3) | 0.7349 (3) | 0.0227 (4) | |
O5 | 0.6009 (4) | 0.9233 (3) | 0.7512 (3) | 0.0285 (5) | |
O7 | 0.2702 (5) | 0.7107 (4) | 0.9459 (3) | 0.0379 (6) | |
O8 | 1.1212 (5) | 0.3430 (4) | 0.9194 (3) | 0.0350 (6) | |
Ba1 | 0.1365 (2) | 0.79377 (17) | 0.63652 (10) | 0.01297 (10) | 0.85 |
Sr1 | 0.126 (2) | 0.7912 (17) | 0.6177 (11) | 0.01297 (10) | 0.15 |
O6 | 0.2630 (6) | 1.0633 (4) | 0.9025 (3) | 0.0441 (7) | |
H6B | 0.306 (8) | 1.036 (7) | 0.996 (4) | 0.053* | |
H6A | 0.190 (8) | 1.128 (6) | 0.918 (6) | 0.053* | |
H5B | 0.655 (10) | 0.845 (6) | 0.740 (8) | 0.08 (2)* | |
H5A | 0.661 (8) | 1.011 (4) | 0.713 (6) | 0.048 (14)* | |
H8A | 1.005 (5) | 0.314 (7) | 0.837 (4) | 0.052 (15)* | |
H7A | 0.404 (5) | 0.771 (6) | 1.005 (7) | 0.08 (2)* | |
H7B | 0.268 (9) | 0.603 (3) | 0.933 (7) | 0.07 (2)* | |
H8B | 1.082 (9) | 0.337 (11) | 1.003 (4) | 0.10 (3)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0145 (11) | 0.0158 (11) | 0.0179 (12) | 0.0031 (9) | 0.0068 (9) | 0.0052 (9) |
C2 | 0.0149 (11) | 0.0183 (12) | 0.0161 (11) | 0.0050 (9) | 0.0061 (9) | 0.0045 (9) |
C3 | 0.0138 (11) | 0.0174 (12) | 0.0184 (12) | 0.0044 (9) | 0.0055 (9) | 0.0058 (9) |
C4 | 0.0144 (11) | 0.0144 (11) | 0.0210 (12) | 0.0050 (9) | 0.0069 (9) | 0.0071 (9) |
O1 | 0.0193 (10) | 0.0216 (10) | 0.0323 (11) | 0.0102 (8) | 0.0111 (8) | 0.0073 (9) |
O2 | 0.0162 (10) | 0.0153 (9) | 0.0365 (12) | 0.0009 (8) | 0.0050 (9) | 0.0068 (8) |
O3 | 0.0174 (9) | 0.0247 (10) | 0.0330 (12) | 0.0112 (8) | 0.0096 (8) | 0.0078 (9) |
O4 | 0.0177 (9) | 0.0187 (10) | 0.0261 (11) | −0.0004 (8) | 0.0073 (8) | 0.0025 (8) |
O5 | 0.0258 (11) | 0.0267 (12) | 0.0372 (13) | 0.0095 (9) | 0.0158 (10) | 0.0089 (10) |
O7 | 0.0395 (15) | 0.0347 (14) | 0.0350 (14) | 0.0111 (12) | 0.0075 (12) | 0.0099 (11) |
O8 | 0.0352 (14) | 0.0403 (14) | 0.0273 (12) | 0.0128 (11) | 0.0074 (11) | 0.0081 (11) |
Ba1 | 0.01035 (17) | 0.01177 (10) | 0.0166 (3) | 0.00299 (11) | 0.0050 (2) | 0.0037 (2) |
Sr1 | 0.01035 (17) | 0.01177 (10) | 0.0166 (3) | 0.00299 (11) | 0.0050 (2) | 0.0037 (2) |
O6 | 0.066 (2) | 0.0383 (15) | 0.0315 (14) | 0.0276 (15) | 0.0119 (13) | 0.0072 (12) |
C1—O1 | 1.247 (3) | O5—H5A | 0.854 (19) |
C1—C4 | 1.459 (4) | O7—Ba1 | 2.837 (3) |
C1—C2 | 1.478 (4) | O7—Sr1 | 2.985 (10) |
C1—Sr1i | 3.372 (12) | O7—H7A | 0.86 (2) |
C2—O4 | 1.253 (3) | O7—H7B | 0.870 (19) |
C2—C3 | 1.468 (4) | O8—H8A | 0.857 (19) |
C3—O3 | 1.261 (3) | O8—H8B | 0.85 (2) |
C3—C4 | 1.459 (4) | Ba1—O2v | 2.732 (3) |
C4—O2 | 1.259 (3) | Ba1—O6 | 2.798 (3) |
C4—Sr1i | 3.325 (12) | Ba1—O4vi | 2.806 (3) |
C4—Ba1i | 3.432 (3) | Ba1—O3iii | 2.863 (3) |
O1—Ba1 | 2.701 (3) | Ba1—O2i | 2.900 (3) |
O1—Sr1 | 2.717 (14) | Ba1—O1i | 3.019 (3) |
O1—Sr1i | 2.913 (12) | Ba1—C4i | 3.432 (4) |
O1—Ba1i | 3.019 (3) | Ba1—Ba1i | 4.703 (3) |
O2—Sr1ii | 2.683 (13) | Sr1—O2v | 2.683 (13) |
O2—Ba1ii | 2.732 (3) | Sr1—O3iii | 2.746 (12) |
O2—Sr1i | 2.800 (12) | Sr1—O2i | 2.800 (12) |
O2—Ba1i | 2.900 (3) | Sr1—O4vi | 2.843 (13) |
O3—Sr1iii | 2.746 (12) | Sr1—O6 | 2.912 (12) |
O3—Ba1iii | 2.863 (3) | Sr1—O1i | 2.913 (12) |
O4—Ba1iv | 2.806 (3) | Sr1—C4i | 3.325 (12) |
O4—Sr1iv | 2.843 (13) | Sr1—C1i | 3.372 (12) |
O5—Ba1 | 2.838 (3) | Sr1—Sr1i | 4.59 (3) |
O5—Sr1 | 2.909 (12) | O6—H6B | 0.869 (19) |
O5—H5B | 0.846 (19) | O6—H6A | 0.859 (19) |
O1—C1—C4 | 132.2 (3) | O4vi—Ba1—C4i | 59.33 (7) |
O1—C1—C2 | 137.9 (3) | O7—Ba1—C4i | 129.12 (10) |
C4—C1—C2 | 89.6 (2) | O5—Ba1—C4i | 157.24 (8) |
O1—C1—Sr1i | 58.1 (3) | O3iii—Ba1—C4i | 87.37 (8) |
C4—C1—Sr1i | 75.7 (3) | O2i—Ba1—C4i | 20.83 (6) |
C2—C1—Sr1i | 154.5 (3) | O1i—Ba1—C4i | 44.55 (7) |
O4—C2—C3 | 135.1 (3) | O1—Ba1—Ba1i | 36.97 (6) |
O4—C2—C1 | 135.0 (3) | O2v—Ba1—Ba1i | 135.48 (6) |
C3—C2—C1 | 89.7 (2) | O6—Ba1—Ba1i | 155.07 (8) |
O3—C3—C4 | 134.2 (3) | O4vi—Ba1—Ba1i | 78.78 (7) |
O3—C3—C2 | 135.6 (3) | O7—Ba1—Ba1i | 93.87 (9) |
C4—C3—C2 | 89.9 (2) | O5—Ba1—Ba1i | 110.32 (9) |
O2—C4—C1 | 132.0 (3) | O3iii—Ba1—Ba1i | 66.46 (6) |
O2—C4—C3 | 136.9 (3) | O2i—Ba1—Ba1i | 96.45 (7) |
C1—C4—C3 | 90.8 (2) | O1i—Ba1—Ba1i | 32.56 (5) |
O2—C4—Sr1i | 55.0 (3) | C4i—Ba1—Ba1i | 77.05 (7) |
C1—C4—Sr1i | 79.2 (3) | O2v—Sr1—O1 | 143.9 (5) |
C3—C4—Sr1i | 155.8 (3) | O2v—Sr1—O3iii | 77.1 (3) |
O2—C4—Ba1i | 55.03 (15) | O1—Sr1—O3iii | 73.2 (3) |
C1—C4—Ba1i | 79.71 (16) | O2v—Sr1—O2i | 63.0 (3) |
C3—C4—Ba1i | 154.25 (18) | O1—Sr1—O2i | 137.5 (4) |
C1—O1—Ba1 | 145.98 (19) | O3iii—Sr1—O2i | 92.6 (3) |
C1—O1—Sr1 | 147.3 (3) | O2v—Sr1—O4vi | 121.3 (5) |
C1—O1—Sr1i | 100.5 (3) | O1—Sr1—O4vi | 94.7 (4) |
Sr1—O1—Sr1i | 109.0 (3) | O3iii—Sr1—O4vi | 141.0 (4) |
C1—O1—Ba1i | 101.09 (18) | O2i—Sr1—O4vi | 71.3 (3) |
Ba1—O1—Ba1i | 110.47 (8) | O2v—Sr1—O5 | 78.7 (3) |
C4—O2—Sr1ii | 135.8 (3) | O1—Sr1—O5 | 75.2 (3) |
C4—O2—Ba1ii | 133.02 (19) | O3iii—Sr1—O5 | 77.5 (3) |
C4—O2—Sr1i | 103.4 (3) | O2i—Sr1—O5 | 141.7 (5) |
Sr1ii—O2—Sr1i | 117.0 (3) | O4vi—Sr1—O5 | 136.3 (4) |
C4—O2—Ba1i | 104.13 (18) | O2v—Sr1—O6 | 68.0 (3) |
Ba1ii—O2—Ba1i | 118.93 (8) | O1—Sr1—O6 | 124.4 (4) |
C3—O3—Sr1iii | 121.4 (3) | O3iii—Sr1—O6 | 136.8 (5) |
C3—O3—Ba1iii | 119.47 (19) | O2i—Sr1—O6 | 93.6 (4) |
C2—O4—Ba1iv | 130.86 (19) | O4vi—Sr1—O6 | 80.8 (3) |
C2—O4—Sr1iv | 129.1 (3) | O5—Sr1—O6 | 71.5 (3) |
Ba1—O5—H5B | 113 (5) | O2v—Sr1—O1i | 119.1 (4) |
Sr1—O5—H5B | 113 (5) | O1—Sr1—O1i | 71.0 (3) |
Ba1—O5—H5A | 115 (4) | O3iii—Sr1—O1i | 73.3 (3) |
Sr1—O5—H5A | 113 (4) | O2i—Sr1—O1i | 66.6 (2) |
H5B—O5—H5A | 110 (3) | O4vi—Sr1—O1i | 67.7 (3) |
Ba1—O7—H7A | 115 (4) | O5—Sr1—O1i | 140.3 (5) |
Sr1—O7—H7A | 116 (4) | O6—Sr1—O1i | 146.6 (5) |
Ba1—O7—H7B | 108 (4) | O2v—Sr1—O7 | 125.4 (4) |
Sr1—O7—H7B | 107 (4) | O1—Sr1—O7 | 67.0 (3) |
H7A—O7—H7B | 104 (3) | O3iii—Sr1—O7 | 133.3 (5) |
H8A—O8—H8B | 107 (3) | O2i—Sr1—O7 | 133.4 (5) |
O1—Ba1—O2v | 141.84 (9) | O4vi—Sr1—O7 | 67.2 (3) |
O1—Ba1—O6 | 129.81 (9) | O5—Sr1—O7 | 69.8 (2) |
O2v—Ba1—O6 | 69.09 (9) | O6—Sr1—O7 | 60.2 (2) |
O1—Ba1—O4vi | 95.95 (8) | O1i—Sr1—O7 | 113.5 (4) |
O2v—Ba1—O4vi | 120.90 (9) | O2v—Sr1—C4i | 83.6 (3) |
O6—Ba1—O4vi | 83.48 (10) | O1—Sr1—C4i | 116.9 (4) |
O1—Ba1—O7 | 69.45 (9) | O3iii—Sr1—C4i | 91.5 (3) |
O2v—Ba1—O7 | 129.60 (10) | O2i—Sr1—C4i | 21.61 (11) |
O6—Ba1—O7 | 63.37 (9) | O4vi—Sr1—C4i | 60.5 (2) |
O4vi—Ba1—O7 | 69.79 (9) | O5—Sr1—C4i | 160.9 (4) |
O1—Ba1—O5 | 76.65 (9) | O6—Sr1—C4i | 108.6 (4) |
O2v—Ba1—O5 | 79.21 (9) | O1i—Sr1—C4i | 46.17 (17) |
O6—Ba1—O5 | 74.23 (11) | O7—Sr1—C4i | 127.7 (4) |
O4vi—Ba1—O5 | 142.15 (8) | O2v—Sr1—C1i | 105.0 (3) |
O7—Ba1—O5 | 72.92 (10) | O1—Sr1—C1i | 91.7 (3) |
O1—Ba1—O3iii | 71.60 (8) | O3iii—Sr1—C1i | 83.6 (3) |
O2v—Ba1—O3iii | 74.41 (8) | O2i—Sr1—C1i | 46.33 (18) |
O6—Ba1—O3iii | 136.67 (10) | O4vi—Sr1—C1i | 59.3 (2) |
O4vi—Ba1—O3iii | 136.70 (9) | O5—Sr1—C1i | 159.4 (4) |
O7—Ba1—O3iii | 134.88 (9) | O6—Sr1—C1i | 128.9 (5) |
O5—Ba1—O3iii | 76.77 (9) | O1i—Sr1—C1i | 21.33 (10) |
O1—Ba1—O2i | 133.28 (9) | O7—Sr1—C1i | 120.1 (4) |
O2v—Ba1—O2i | 61.07 (8) | C4i—Sr1—C1i | 25.15 (10) |
O6—Ba1—O2i | 93.88 (10) | O2v—Sr1—Sr1i | 142.0 (4) |
O4vi—Ba1—O2i | 70.33 (7) | O1—Sr1—Sr1i | 36.9 (2) |
O7—Ba1—O2i | 135.78 (10) | O3iii—Sr1—Sr1i | 69.3 (3) |
O5—Ba1—O2i | 140.07 (8) | O2i—Sr1—Sr1i | 100.7 (4) |
O3iii—Ba1—O2i | 88.17 (8) | O4vi—Sr1—Sr1i | 78.9 (4) |
O1—Ba1—O1i | 69.53 (8) | O5—Sr1—Sr1i | 109.7 (5) |
O2v—Ba1—O1i | 114.02 (8) | O6—Sr1—Sr1i | 149.9 (5) |
O6—Ba1—O1i | 147.10 (10) | O1i—Sr1—Sr1i | 34.07 (16) |
O4vi—Ba1—O1i | 66.68 (7) | O7—Sr1—Sr1i | 91.3 (4) |
O7—Ba1—O1i | 114.79 (9) | C4i—Sr1—Sr1i | 80.1 (3) |
O5—Ba1—O1i | 138.38 (9) | C1i—Sr1—Sr1i | 55.0 (2) |
O3iii—Ba1—O1i | 70.15 (7) | Ba1—O6—H6B | 115 (3) |
O2i—Ba1—O1i | 64.00 (7) | Sr1—O6—H6B | 118 (3) |
O1—Ba1—C4i | 113.96 (9) | Ba1—O6—H6A | 126 (4) |
O2v—Ba1—C4i | 80.87 (8) | Sr1—O6—H6A | 125 (4) |
O6—Ba1—C4i | 108.56 (11) | H6B—O6—H6A | 103 (3) |
O1—C1—C2—O4 | 2.7 (6) | C4—C1—O1—Ba1 | −177.3 (2) |
C4—C1—C2—O4 | 175.9 (3) | C2—C1—O1—Ba1 | −6.5 (6) |
Sr1i—C1—C2—O4 | 122.1 (6) | C4—C1—O1—Sr1 | −171.8 (5) |
O1—C1—C2—C3 | −172.1 (4) | C2—C1—O1—Sr1 | −1.0 (7) |
C4—C1—C2—C3 | 1.1 (2) | Sr1i—C1—O1—Sr1 | −154.7 (4) |
Sr1i—C1—C2—C3 | −52.7 (7) | C4—C1—O1—Sr1i | −17.1 (4) |
O4—C2—C3—O3 | −1.0 (6) | C2—C1—O1—Sr1i | 153.8 (4) |
C1—C2—C3—O3 | 173.8 (3) | C4—C1—O1—Ba1i | −19.3 (4) |
O4—C2—C3—C4 | −175.9 (3) | C2—C1—O1—Ba1i | 151.6 (3) |
C1—C2—C3—C4 | −1.1 (2) | C1—C4—O2—Sr1ii | −136.0 (5) |
O1—C1—C4—O2 | −1.8 (6) | C3—C4—O2—Sr1ii | 51.9 (6) |
C2—C1—C4—O2 | −175.8 (3) | Sr1i—C4—O2—Sr1ii | −156.2 (4) |
Sr1i—C1—C4—O2 | −16.8 (4) | C1—C4—O2—Ba1ii | −133.9 (3) |
O1—C1—C4—C3 | 172.8 (3) | C3—C4—O2—Ba1ii | 54.0 (5) |
C2—C1—C4—C3 | −1.1 (2) | Ba1i—C4—O2—Ba1ii | −156.5 (3) |
Sr1i—C1—C4—C3 | 157.9 (3) | C1—C4—O2—Sr1i | 20.3 (4) |
O1—C1—C4—Sr1i | 14.9 (4) | C3—C4—O2—Sr1i | −151.9 (4) |
C2—C1—C4—Sr1i | −159.0 (3) | C1—C4—O2—Ba1i | 22.7 (4) |
O1—C1—C4—Ba1i | 16.9 (3) | C3—C4—O2—Ba1i | −149.5 (3) |
C2—C1—C4—Ba1i | −157.03 (16) | C4—C3—O3—Sr1iii | 87.0 (5) |
O3—C3—C4—O2 | 0.3 (6) | C2—C3—O3—Sr1iii | −85.9 (5) |
C2—C3—C4—O2 | 175.3 (4) | C4—C3—O3—Ba1iii | 85.8 (4) |
O3—C3—C4—C1 | −173.9 (3) | C2—C3—O3—Ba1iii | −87.1 (4) |
C2—C3—C4—C1 | 1.1 (2) | C3—C2—O4—Ba1iv | 41.1 (5) |
O3—C3—C4—Sr1i | −109.1 (7) | C1—C2—O4—Ba1iv | −131.5 (3) |
C2—C3—C4—Sr1i | 65.9 (7) | C3—C2—O4—Sr1iv | 44.4 (5) |
O3—C3—C4—Ba1i | −106.3 (5) | C1—C2—O4—Sr1iv | −128.2 (4) |
C2—C3—C4—Ba1i | 68.7 (5) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) x, y−1, z; (iii) −x+1, −y+1, −z+1; (iv) x+1, y, z; (v) x, y+1, z; (vi) x−1, y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5B···O4 | 0.85 (2) | 1.99 (2) | 2.832 (3) | 174 (6) |
O5—H5A···O3v | 0.85 (2) | 2.05 (2) | 2.875 (3) | 164 (5) |
O8—H8A···O3 | 0.86 (2) | 1.88 (2) | 2.738 (4) | 177 (5) |
O7—H7A···O6vii | 0.86 (2) | 2.11 (2) | 2.962 (5) | 166 (6) |
O7—H7B···O8vi | 0.87 (2) | 2.03 (3) | 2.822 (4) | 152 (5) |
O8—H8B···O4viii | 0.85 (2) | 2.22 (4) | 2.919 (4) | 139 (5) |
O8—H8B···O7ix | 0.85 (2) | 2.49 (5) | 3.149 (4) | 135 (5) |
O6—H6B···O5vii | 0.87 (2) | 2.10 (3) | 2.909 (4) | 155 (4) |
O6—H6A···O8x | 0.86 (2) | 1.96 (3) | 2.761 (4) | 155 (5) |
Symmetry codes: (v) x, y+1, z; (vi) x−1, y, z; (vii) −x+1, −y+2, −z+2; (viii) −x+2, −y+1, −z+2; (ix) −x+1, −y+1, −z+2; (x) x−1, y+1, z. |