Literature DB >> 21522923

catena-Poly[[{bis-[tetra-aqua-(2-hy-droxy-3,4-dioxocyclo-but-1-en-1-olato-κO)bariumstrontium(0.35/0.65)]di-μ-aqua}-bis-(μ-2-hy-droxy-4-oxocyclo-but-1-ene-1,3-diolato-κO:O)] monohydrate].

Chahrazed Trifa, Amira Bouhali, Sofiane Bouacida, Chaouki Boudaren, Thierry Bataille.   

Abstract

The title structure, {[Ba(0.71)Sr(1.29)(C(4)HO(4))(4)(H(2)O)(10)]·H(2)O}(n), is built from dimers of edge-sharing monocapped square anti-prisms [(Ba/Sr)O(3)(H(2)O)(6)], in which barium and strontium are statistically disordered [ratio 0.353 (8):0.647 (8)] on the same crystallographic site. Such dimers are connected via bidentate hydrogen squarate groups [HC(4)O(4)](-), leading to chains that propagate along the b axis. Inter- and intra-molecular O-H⋯O hydrogen bonds maintain the crystal packing through a three-dimensional network.

Entities:  

Year:  2011        PMID： 21522923      PMCID： PMC3051722          DOI： 10.1107/S1600536811002996

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For related transition metal squarate structures, see: West & Niu (1963 ▶); Lee et al. (1996 ▶); Haben-Schuss & Gerstein (1974 ▶). For related alkaline earth squarate structures, see: Robl & Weis (1986 ▶, 1987 ▶); Robl et al. (1987 ▶); Bouayad et al. (1995 ▶). For related rare earth squarate structures, see: Trombe et al. (1988 ▶, 1990 ▶, 1991 ▶); Bénard-Rocherullé & Akkari (2005 ▶). For the first synthesis of squaric acid (3,4-dihy­droxy­cyclo­but-3-ene-1,2-dione), see: Cohen et al. (1959 ▶).

Experimental

Crystal data

[Ba0.71Sr1.29(C4HO4)4(H2O)10]·H2O M = 860.70 Monoclinic, a = 25.3592 (9) Å b = 8.8993 (3) Å c = 14.1286 (5) Å β = 119.974 (2)° V = 2762.07 (18) Å3 Z = 4 Mo Kα radiation μ = 3.62 mm−1 T = 295 K 0.09 × 0.08 × 0.08 mm

Data collection

Nonius KappaCCD diffractometer 18241 measured reflections 3173 independent reflections 2616 reflections with I > 2σ(I) R int = 0.077

Refinement

R[F 2 > 2σ(F 2)] = 0.033 wR(F 2) = 0.088 S = 1.06 3173 reflections 239 parameters 4 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.96 e Å−3 Δρmin = −1.02 e Å−3 Data collection: COLLECT (Nonius, 1998 ▶); cell refinement: SCALEPACK (Otwinowski & Minor, 1997 ▶); data reduction: DENZO (Otwinowski & Minor, 1997 ▶) and SCALEPACK; program(s) used to solve structure: SIR2002 (Burla et al., 2003 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg & Berndt, 2001 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶). Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811002996/bq2274sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536811002996/bq2274Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Ba0.71Sr1.29(C4HO4)4(H2O)10]·H2OF(000) = 1706.4
Mr = 860.70Dx = 2.070 Mg m−3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 18241 reflections
a = 25.3592 (9) Åθ = 2.9–27.5°
b = 8.8993 (3) ŵ = 3.62 mm−1
c = 14.1286 (5) ÅT = 295 K
β = 119.974 (2)°Cube, yellow
V = 2762.07 (18) Å30.09 × 0.08 × 0.08 mm
Z = 4
Nonius KappaCCD diffractometerRint = 0.077
CCD rotation images, thick slices scansθmax = 27.5°, θmin = 3.2°
18241 measured reflectionsh = −32→32
3173 independent reflectionsk = −10→11
2616 reflections with I > 2σ(I)l = −18→18
Refinement on F2H atoms treated by a mixture of independent and constrained refinement
Least-squares matrix: fullw = 1/[σ2(Fo2) + (0.0418P)2 + 2.6738P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.033(Δ/σ)max = 0.004
wR(F2) = 0.088Δρmax = 0.96 e Å−3
S = 1.06Δρmin = −1.02 e Å−3
3173 reflectionsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
239 parametersExtinction coefficient: 0.0016 (2)
4 restraints
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles
xyzUiso*/UeqOcc. (<1)
C10.36573 (13)0.3970 (3)0.3325 (2)0.0289 (6)
C20.41697 (13)0.4566 (3)0.4371 (2)0.0316 (6)
C30.39687 (13)0.6124 (3)0.3940 (2)0.0306 (6)
C40.34755 (13)0.5476 (3)0.2960 (2)0.0283 (6)
C50.25484 (12)−0.0504 (3)0.1164 (2)0.0271 (6)
C60.20204 (13)−0.1154 (3)0.0196 (2)0.0285 (6)
C70.17992 (13)0.0393 (3)−0.0209 (2)0.0306 (6)
C80.23261 (13)0.0965 (3)0.0768 (2)0.0292 (6)
O10.34685 (9)0.2666 (2)0.29723 (16)0.0340 (5)
O20.45673 (10)0.4025 (2)0.52317 (17)0.0443 (6)
O1W0.5−0.4640 (6)0.250.089
O30.41410 (10)0.7405 (2)0.42950 (17)0.0382 (5)
O40.30067 (9)0.6011 (2)0.20752 (16)0.0363 (5)
H40.30020.69290.21160.055*
O50.29950 (9)−0.1065 (2)0.20118 (15)0.0338 (5)
O60.18250 (10)−0.2429 (2)−0.01205 (16)0.0360 (5)
O70.13455 (10)0.0922 (2)−0.10122 (17)0.0414 (5)
O80.24809 (10)0.2349 (2)0.11254 (17)0.0382 (5)
H80.27890.23360.17290.057*
O9W0.48959 (13)0.2259 (3)0.3538 (2)0.0565 (7)
O10W0.52933 (11)−0.1012 (3)0.4460 (2)0.0431 (6)
O11W0.42281 (12)−0.2067 (3)0.2105 (2)0.0590 (8)
O12W0.38389 (14)0.1093 (3)0.1430 (2)0.0563 (7)
O13W0.33586 (12)−0.0026 (2)0.4289 (2)0.0374 (6)
Sr10.410752 (9)0.005151 (19)0.337327 (15)0.02353 (12)0.647 (8)
Ba10.410752 (9)0.005151 (19)0.337327 (15)0.02353 (12)0.353 (8)
H1W0.5265 (15)−0.516 (3)0.298 (3)0.05*
H9A0.4765 (16)0.306 (3)0.319 (3)0.05*
H9B0.5230 (19)0.233 (4)0.416 (3)0.05*
H10A0.5449 (18)−0.078 (5)0.413 (3)0.05*
H10B0.5316 (18)−0.197 (5)0.443 (3)0.05*
H11A0.4449 (16)−0.286 (3)0.237 (3)0.05*
H11B0.3907 (19)−0.220 (5)0.147 (3)0.05*
H12A0.3669 (18)0.064 (5)0.084 (3)0.05*
H12B0.3786 (18)0.202 (5)0.132 (3)0.05*
H13A0.3201 (18)0.084 (5)0.424 (3)0.05*
H13B0.3087 (19)−0.067 (4)0.396 (3)0.05*
U11U22U33U12U13U23
C10.0338 (15)0.0260 (14)0.0249 (13)−0.0003 (11)0.0131 (12)−0.0017 (10)
C20.0354 (16)0.0259 (13)0.0279 (14)0.0017 (12)0.0116 (13)−0.0019 (11)
C30.0335 (15)0.0255 (14)0.0290 (14)−0.0012 (11)0.0127 (13)−0.0016 (11)
C40.0318 (14)0.0242 (13)0.0263 (13)0.0012 (11)0.0126 (12)0.0012 (11)
C50.0287 (14)0.0253 (13)0.0256 (13)−0.0012 (11)0.0124 (11)−0.0019 (10)
C60.0313 (15)0.0276 (14)0.0229 (13)−0.0020 (11)0.0107 (12)0.0016 (10)
C70.0313 (15)0.0304 (13)0.0263 (14)0.0006 (12)0.0115 (12)0.0037 (11)
C80.0307 (15)0.0278 (14)0.0268 (13)−0.0021 (11)0.0126 (12)0.0001 (11)
O10.0396 (12)0.0240 (10)0.0297 (11)−0.0027 (8)0.0109 (9)−0.0018 (7)
O20.0470 (13)0.0351 (12)0.0297 (11)0.0089 (10)0.0033 (10)0.0010 (9)
O1W0.1470.0560.03200.020
O30.0419 (13)0.0241 (10)0.0354 (11)0.0001 (8)0.0093 (10)−0.0042 (8)
O40.0363 (11)0.0258 (10)0.0313 (11)0.0007 (9)0.0051 (9)0.0007 (8)
O50.0336 (11)0.0275 (10)0.0259 (10)0.0022 (8)0.0040 (9)0.0023 (8)
O60.0433 (13)0.0274 (10)0.0287 (11)−0.0059 (8)0.0114 (10)−0.0003 (8)
O70.0369 (12)0.0364 (12)0.0314 (11)0.0010 (9)0.0023 (10)0.0061 (9)
O80.0370 (12)0.0254 (10)0.0350 (12)0.0009 (8)0.0050 (10)−0.0017 (8)
O9W0.0461 (15)0.073 (2)0.0362 (14)−0.0110 (14)0.0100 (12)0.0038 (12)
O10W0.0410 (13)0.0407 (13)0.0470 (14)0.0010 (10)0.0215 (11)−0.0042 (11)
O11W0.0410 (14)0.073 (2)0.0435 (15)0.0081 (13)0.0068 (12)−0.0231 (14)
O12W0.083 (2)0.0384 (14)0.0344 (13)−0.0009 (13)0.0191 (14)0.0022 (10)
O13W0.0392 (13)0.0308 (13)0.0392 (13)−0.0006 (8)0.0174 (11)−0.0031 (8)
Sr10.02376 (16)0.02152 (16)0.01978 (15)0.00041 (7)0.00672 (10)−0.00061 (7)
Ba10.02376 (16)0.02152 (16)0.01978 (15)0.00041 (7)0.00672 (10)−0.00061 (7)
Ba1—O12.728 (2)O7—C71.236 (4)
Ba1—O52.688 (2)O8—C81.315 (3)
Ba1—O9W2.729 (3)O4—H40.8200
Ba1—O10W2.772 (3)O8—H80.8200
Ba1—O11W2.722 (3)O9W—H9A0.84 (3)
Ba1—O12W2.644 (3)O9W—H9B0.87 (4)
Ba1—O13W2.782 (3)O10W—H10B0.86 (4)
Ba1—O3i2.6720 (19)O10W—H10A0.78 (5)
Ba1—O10Wii2.786 (2)O11W—H11B0.87 (4)
Sr1—O12.728 (2)O11W—H11A0.86 (3)
Sr1—O52.688 (2)O12W—H12A0.83 (4)
Sr1—O9W2.729 (3)O12W—H12B0.84 (4)
Sr1—O10W2.772 (3)O13W—H13A0.86 (5)
Sr1—O11W2.722 (3)O13W—H13B0.84 (4)
Sr1—O12W2.644 (3)O1W—H1W0.82 (4)
Sr1—O13W2.782 (3)O1W—H1Wiii0.82 (3)
Sr1—O3i2.6720 (19)C1—C21.495 (4)
Sr1—O10Wii2.786 (2)C1—C41.427 (4)
O1—C11.259 (3)C2—C31.498 (4)
O2—C21.226 (3)C3—C41.444 (4)
O3—C31.234 (3)C5—C81.423 (4)
O4—C41.311 (3)C5—C61.473 (4)
O5—C51.269 (3)C6—C71.490 (4)
O6—C61.230 (3)C7—C81.451 (4)
O1···O43.218 (3)O3···H9Bviii1.97 (4)
O1···O82.575 (3)O4···H13Bxii2.83 (5)
O1···O12W3.104 (4)O4···H13Axii2.68 (5)
O1···O13W3.130 (3)O5···H4i1.7900
O1···C83.372 (3)O5···H13B2.67 (4)
O1W···O11Wiii2.880 (5)O6···H13Axiii2.00 (4)
O1W···O9Wiv3.197 (5)O6···H11Bvi1.91 (4)
O1W···O2ii2.874 (2)O7···H1Wxiv2.47 (4)
O1W···O2v2.874 (2)O7···H12Bxi1.87 (4)
O1W···O7vi3.193 (3)O8···H13Bxii2.24 (4)
O1W···O7vii3.193 (3)O9W···H1Wx2.74 (3)
O1W···O11W2.880 (5)O11W···H10Aiii2.54 (5)
O1W···O9Wi3.197 (5)O11W···H12A2.91 (4)
O2···C3viii3.291 (4)O12W···H10Aiii2.85 (5)
O2···C2viii3.217 (4)O13W···H12Aix2.00 (4)
O2···O1Wix2.874 (2)O13W···H10Aii2.81 (4)
O2···O10Wii2.711 (4)C1···O83.373 (3)
O2···O1Wii2.874 (2)C1···C5xii3.506 (5)
O2···O2viii3.113 (4)C1···O7xi3.266 (4)
O3···O13Wx3.024 (3)C1···C6xii3.305 (5)
O3···O10Wx3.146 (4)C2···O2viii3.217 (4)
O3···O9Wviii2.821 (3)C2···C6xii3.426 (5)
O4···O13.218 (3)C2···O9W3.340 (4)
O4···O5x2.603 (3)C2···O7xii3.401 (4)
O4···C6xi3.178 (3)C2···C7xii3.300 (5)
O4···C5x3.336 (3)C3···C7xii3.304 (5)
O4···O13Wxii3.144 (4)C3···C8xii3.511 (5)
O4···C7xi3.171 (4)C3···O7xii3.401 (4)
O4···O7xi3.222 (3)C3···O2viii3.291 (4)
O5···C4i3.335 (3)C4···O7xi3.252 (4)
O5···O63.228 (3)C4···C5xii3.499 (5)
O5···O4i2.603 (3)C4···C8xii3.347 (5)
O5···O6vi3.219 (3)C4···C7xii3.578 (4)
O5···O11W3.191 (4)C4···O5x3.335 (3)
O5···O13W3.015 (3)C5···O4i3.336 (3)
O6···O13Wxiii2.736 (3)C5···C4xiii3.499 (5)
O6···C5vi3.229 (4)C5···O6vi3.229 (4)
O6···O11Wvi2.777 (3)C5···C1xiii3.506 (5)
O6···O53.228 (3)C6···O6vi3.238 (4)
O6···C6vi3.238 (4)C6···O4xi3.178 (3)
O6···O5vi3.219 (3)C6···C1xiii3.305 (5)
O6···O73.229 (3)C6···C2xiii3.426 (5)
O7···C4xi3.252 (4)C7···C2xiii3.300 (5)
O7···O1Wvi3.193 (3)C7···C4xiii3.578 (4)
O7···O12Wxi2.711 (3)C7···O8xi3.377 (4)
O7···C3xiii3.401 (4)C7···C3xiii3.304 (5)
O7···O63.229 (3)C7···O4xi3.171 (4)
O7···O1Wxiv3.193 (3)C8···O13.372 (3)
O7···O4xi3.222 (3)C8···O8xi3.310 (4)
O7···C2xiii3.401 (4)C8···C3xiii3.511 (5)
O7···C1xi3.266 (4)C8···C4xiii3.347 (5)
O7···O83.215 (3)C1···H9A3.02 (4)
O8···C13.373 (3)C1···H82.6600
O8···O73.215 (3)C2···H9A3.06 (4)
O8···O13Wxii3.014 (3)C2···H10Bii2.78 (4)
O8···O12.575 (3)C3···H9Bviii2.78 (4)
O8···C7xi3.377 (4)C5···H4i2.6100
O8···C8xi3.310 (4)C6···H13Axiii2.93 (4)
O9W···O3viii2.821 (3)C6···H11Bvi2.77 (4)
O9W···C23.340 (4)C7···H12Bxi2.76 (4)
O9W···O9Wiii3.229 (4)H1W···H9Aiv2.26 (5)
O9W···O10W3.142 (4)H1W···O9Wi2.74 (3)
O9W···O12W3.026 (4)H1W···H9Ai2.14 (5)
O9W···O1Wxv3.197 (5)H1W···O2ii2.55 (4)
O9W···O1Wx3.197 (5)H1W···O7vii2.47 (4)
O9W···C13.366 (5)H1W···H11Aiii2.31 (4)
O10W···O3i3.146 (4)H4···C5x2.6100
O10W···O10Wii3.171 (4)H4···O5x1.7900
O10W···O13Wii3.103 (4)H8···O11.7700
O10W···O9W3.142 (4)H8···C12.6600
O10W···O11W3.204 (4)H9A···O1Wx2.47 (3)
O10W···O2ii2.711 (4)H9A···C13.02 (4)
O10W···O11Wiii3.150 (4)H9A···O1Wxv2.47 (3)
O11W···O10Wiii3.150 (4)H9A···H1Wxv2.26 (5)
O11W···O12W2.975 (4)H9A···C23.06 (4)
O11W···C3i3.384 (4)H9A···H1Wx2.14 (5)
O11W···O1W2.880 (5)H9B···O3viii1.97 (4)
O11W···O53.191 (4)H9B···C3viii2.78 (4)
O11W···O6vi2.777 (3)H10A···O12Wiii2.85 (5)
O11W···O1W2.880 (5)H10A···O11Wiii2.54 (4)
O11W···O10W3.204 (4)H10A···H12Aiii2.55 (7)
O12W···O7xi2.711 (3)H10A···H11Biii2.52 (7)
O12W···O11W2.975 (4)H10B···C2ii2.78 (4)
O12W···O9W3.026 (4)H10B···O2ii1.88 (4)
O12W···O13.104 (4)H11A···H1Wiii2.31 (4)
O12W···O13Wv2.803 (3)H11A···O1W2.06 (4)
O12W···C53.412 (5)H11A···O1W2.06 (4)
O13W···O3i3.024 (3)H11B···C6vi2.77 (4)
O13W···O10Wii3.103 (4)H11B···O6vi1.91 (4)
O13W···O6xii2.736 (3)H11B···H10Aiii2.52 (7)
O13W···O12Wix2.803 (3)H12A···H13Av2.36 (6)
O13W···O4xiii3.144 (4)H12A···O13Wv2.00 (4)
O13W···O8xiii3.014 (3)H12A···H10Aiii2.55 (7)
O13W···O13.130 (3)H12A···H13Bv2.31 (5)
O13W···O53.015 (3)H12B···O7xi1.87 (4)
O1···H81.7700H12B···C7xi2.76 (4)
O1···H13A2.74 (4)H13A···C6xii2.93 (4)
O1···H12B2.88 (4)H13A···H12Aix2.36 (6)
O1W···H9Ai2.47 (3)H13A···O4xiii2.68 (5)
O1W···H9Aiv2.47 (3)H13A···O6xii2.00 (4)
O1W···H11Aiii2.06 (4)H13B···H12Aix2.31 (5)
O1W···H11A2.06 (4)H13B···O4xiii2.83 (5)
O2···H10Bii1.88 (4)H13B···O8xiii2.24 (4)
O2···H1Wii2.55 (4)
O1—Ba1—O582.21 (6)O12W—Sr1—O13W127.59 (10)
O1—Ba1—O9W74.79 (8)O3i—Sr1—O12W138.07 (7)
O1—Ba1—O10W140.69 (7)O10Wii—Sr1—O12W138.54 (8)
O1—Ba1—O11W134.79 (7)O3i—Sr1—O13W67.32 (7)
O1—Ba1—O12W70.57 (8)O10Wii—Sr1—O13W67.73 (8)
O1—Ba1—O13W69.21 (6)O3i—Sr1—O10Wii82.41 (7)
O1—Ba1—O3i136.38 (8)Ba1—O1—C1129.4 (2)
O1—Ba1—O10Wii84.71 (7)Sr1—O1—C1129.4 (2)
O5—Ba1—O9W142.14 (7)Ba1x—O3—C3134.23 (18)
O5—Ba1—O10W136.94 (7)Ba1—O5—C5130.74 (18)
O5—Ba1—O11W72.29 (8)Sr1—O5—C5130.74 (18)
O5—Ba1—O12W75.68 (8)Ba1—O10W—Ba1ii110.43 (10)
O5—Ba1—O13W66.88 (7)C4—O4—H4109.00
O3i—Ba1—O577.84 (6)C8—O8—H8109.00
O5—Ba1—O10Wii134.51 (8)Ba1—O9W—H9A120 (3)
O9W—Ba1—O10W69.68 (9)H9A—O9W—H9B115 (4)
O9W—Ba1—O11W103.67 (9)Sr1—O9W—H9B117 (3)
O9W—Ba1—O12W68.52 (9)Ba1—O9W—H9B117 (3)
O9W—Ba1—O13W128.28 (8)Sr1—O9W—H9A120 (3)
O3i—Ba1—O9W138.55 (8)Ba1—O10W—H10B113 (3)
O9W—Ba1—O10Wii73.22 (8)Ba1—O10W—H10A108 (3)
O10W—Ba1—O11W71.37 (8)Sr1—O10W—H10A108 (3)
O10W—Ba1—O12W109.89 (10)Sr1—O10W—H10B113 (3)
O10W—Ba1—O13W122.53 (8)H10A—O10W—H10B100 (5)
O3i—Ba1—O10W70.58 (8)Ba1ii—O10W—H10A115 (3)
O10W—Ba1—O10Wii69.57 (8)Ba1ii—O10W—H10B110 (2)
O11W—Ba1—O12W67.33 (8)Ba1—O11W—H11A123 (2)
O11W—Ba1—O13W128.05 (8)Ba1—O11W—H11B115 (3)
O3i—Ba1—O11W73.96 (7)H11A—O11W—H11B114 (4)
O10Wii—Ba1—O11W139.20 (8)Sr1—O11W—H11A123 (2)
O12W—Ba1—O13W127.59 (10)Sr1—O11W—H11B115 (3)
O3i—Ba1—O12W138.07 (7)H12A—O12W—H12B110 (4)
O10Wii—Ba1—O12W138.54 (8)Ba1—O12W—H12A128 (3)
O3i—Ba1—O13W67.32 (7)Ba1—O12W—H12B118 (3)
O10Wii—Ba1—O13W67.73 (8)Sr1—O12W—H12A128 (3)
O3i—Ba1—O10Wii82.41 (7)Sr1—O12W—H12B118 (3)
O1—Sr1—O582.21 (6)Ba1—O13W—H13A110 (3)
O1—Sr1—O9W74.79 (8)Ba1—O13W—H13B109 (3)
O1—Sr1—O10W140.69 (7)Sr1—O13W—H13A110 (3)
O1—Sr1—O11W134.79 (7)Sr1—O13W—H13B109 (3)
O1—Sr1—O12W70.57 (8)H13A—O13W—H13B111 (4)
O1—Sr1—O13W69.21 (6)H1W—O1W—H1Wiii111 (3)
O1—Sr1—O3i136.38 (8)C2—C1—C489.3 (2)
O1—Sr1—O10Wii84.71 (7)O1—C1—C2133.6 (2)
O5—Sr1—O9W142.14 (7)O1—C1—C4137.1 (3)
O5—Sr1—O10W136.94 (7)C1—C2—C388.6 (2)
O5—Sr1—O11W72.29 (8)O2—C2—C1136.0 (3)
O5—Sr1—O12W75.68 (8)O2—C2—C3135.3 (3)
O5—Sr1—O13W66.88 (7)O3—C3—C4136.1 (3)
O3i—Sr1—O577.84 (6)O3—C3—C2135.3 (3)
O5—Sr1—O10Wii134.51 (8)C2—C3—C488.6 (2)
O9W—Sr1—O10W69.68 (9)O4—C4—C3135.1 (2)
O9W—Sr1—O11W103.67 (9)O4—C4—C1131.4 (2)
O9W—Sr1—O12W68.52 (9)C1—C4—C393.4 (2)
O9W—Sr1—O13W128.28 (8)C6—C5—C889.9 (2)
O3i—Sr1—O9W138.55 (8)O5—C5—C6133.7 (2)
O9W—Sr1—O10Wii73.22 (8)O5—C5—C8136.4 (3)
O10W—Sr1—O11W71.37 (8)C5—C6—C789.2 (2)
O10W—Sr1—O12W109.89 (10)O6—C6—C5135.6 (3)
O10W—Sr1—O13W122.53 (8)O6—C6—C7135.1 (3)
O3i—Sr1—O10W70.58 (8)C6—C7—C888.1 (2)
O10W—Sr1—O10Wii69.57 (8)O7—C7—C6134.7 (3)
O11W—Sr1—O12W67.33 (8)O7—C7—C8137.1 (3)
O11W—Sr1—O13W128.05 (8)C5—C8—C792.8 (2)
O3i—Sr1—O11W73.96 (7)O8—C8—C5136.6 (3)
O10Wii—Sr1—O11W139.20 (8)O8—C8—C7130.5 (3)
O5—Sr1—O1—C1−179.3 (2)O1—C1—C2—C3−178.6 (4)
O9W—Sr1—O1—C1−29.6 (2)C4—C1—C2—O2176.0 (4)
O10W—Sr1—O1—C1−3.8 (3)O2—C2—C3—O31.7 (7)
O11W—Sr1—O1—C1−123.9 (2)C1—C2—C3—C41.2 (3)
O12W—Sr1—O1—C1−101.8 (3)O2—C2—C3—C4−176.0 (4)
O13W—Sr1—O1—C1112.6 (2)C1—C2—C3—O3178.8 (4)
O3i—Sr1—O1—C1117.6 (2)O3—C3—C4—O4−2.4 (7)
O10Wii—Sr1—O1—C144.4 (2)C2—C3—C4—C1−1.2 (3)
O1—Sr1—O5—C536.9 (2)O3—C3—C4—C1−178.9 (4)
O9W—Sr1—O5—C5−15.7 (3)C2—C3—C4—O4175.3 (4)
O10W—Sr1—O5—C5−138.9 (2)O5—C5—C6—O61.2 (7)
O11W—Sr1—O5—C5−105.3 (3)O5—C5—C6—C7177.8 (4)
O12W—Sr1—O5—C5−34.9 (3)C8—C5—C6—O6−176.1 (4)
O13W—Sr1—O5—C5107.6 (3)C8—C5—C6—C70.5 (3)
O3i—Sr1—O5—C5177.9 (3)O5—C5—C8—O8−2.2 (7)
O10Wii—Sr1—O5—C5111.5 (3)O5—C5—C8—C7−177.7 (4)
Sr1—O1—C1—C2−32.4 (5)C6—C5—C8—O8174.9 (4)
Sr1—O1—C1—C4151.4 (3)C6—C5—C8—C7−0.6 (3)
Sr1—O5—C5—C6156.2 (3)O6—C6—C7—O7−1.1 (7)
Sr1—O5—C5—C8−27.8 (6)O6—C6—C7—C8176.1 (4)
O1—C1—C2—O2−1.4 (7)C5—C6—C7—O7−177.8 (4)
C4—C1—C2—C3−1.2 (3)C5—C6—C7—C8−0.5 (3)
O1—C1—C4—O41.8 (7)O7—C7—C8—O81.7 (7)
O1—C1—C4—C3178.4 (4)O7—C7—C8—C5177.7 (4)
C2—C1—C4—O4−175.5 (4)C6—C7—C8—O8−175.4 (4)
C2—C1—C4—C31.2 (3)C6—C7—C8—C50.6 (3)
D—H···AD—HH···AD···AD—H···A
O1W—H1W···O2ii0.82 (4)2.55 (4)2.874 (2)105 (3)
O1W—H1W···O7vii0.82 (4)2.47 (4)3.193 (3)148 (4)
O4—H4···O5x0.821.792.603 (3)171.
O8—H8···O10.821.772.575 (3)169.
O9W—H9A···O1Wx0.84 (3)2.47 (3)3.197 (5)147 (4)
O9W—H9B···O3viii0.87 (4)1.97 (4)2.821 (3)167 (5)
O10W—H10A···O11Wiii0.78 (5)2.54 (4)3.150 (4)137 (4)
O10W—H10B···O2ii0.86 (4)1.88 (4)2.711 (4)164 (4)
O11W—H11A···O1W0.86 (3)2.06 (4)2.880 (5)159 (4)
O11W—H11B···O6vi0.87 (4)1.91 (4)2.777 (3)176 (5)
O12W—H12A···O13Wv0.83 (4)2.00 (4)2.803 (3)164 (4)
O12W—H12B···O7xi0.84 (4)1.87 (4)2.711 (3)178 (5)
O13W—H13A···O6xii0.86 (5)2.00 (4)2.736 (3)143 (3)
O13W—H13B···O8xiii0.84 (4)2.24 (4)3.014 (3)154 (4)
Table 1

Selected bond lengths (Å)

Ba1—O12.728 (2)
Ba1—O52.688 (2)
Ba1—O9W2.729 (3)
Ba1—O10W2.772 (3)
Ba1—O11W2.722 (3)
Ba1—O12W2.644 (3)
Ba1—O13W2.782 (3)
Ba1—O3i2.6720 (19)
Ba1—O10Wii2.786 (2)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O1W—H1W⋯O2ii0.82 (4)2.55 (4)2.874 (2)105 (3)
O1W—H1W⋯O7iii0.82 (4)2.47 (4)3.193 (3)148 (4)
O4—H4⋯O5iv0.821.792.603 (3)171
O8—H8⋯O10.821.772.575 (3)169
O9W—H9A⋯O1Wiv0.84 (3)2.47 (3)3.197 (5)147 (4)
O9W—H9B⋯O3v0.87 (4)1.97 (4)2.821 (3)167 (5)
O10W—H10A⋯O11Wvi0.78 (5)2.54 (4)3.150 (4)137 (4)
O10W—H10B⋯O2ii0.86 (4)1.88 (4)2.711 (4)164 (4)
O11W—H11A⋯O1W0.86 (3)2.06 (4)2.880 (5)159 (4)
O11W—H11B⋯O6vii0.87 (4)1.91 (4)2.777 (3)176 (5)
O12W—H12A⋯O13Wviii0.83 (4)2.00 (4)2.803 (3)164 (4)
O12W—H12B⋯O7ix0.84 (4)1.87 (4)2.711 (3)178 (5)
O13W—H13A⋯O6x0.86 (5)2.00 (4)2.736 (3)143 (3)
O13W—H13B⋯O8xi0.84 (4)2.24 (4)3.014 (3)154 (4)

Symmetry codes: (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) ; (viii) ; (ix) ; (x) ; (xi) .

  1 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290
  1 in total
  2 in total

1.  Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate].

Authors:  Amira Bouhali; Chahrazed Trifa; Sofiane Bouacida; Chaouki Boudaren; Thierry Bataille
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-07-23

2.  Poly[[penta-aqua-bis-(μ3-hydrogen squarato)barium] monohydrate].

Authors:  Chahrazed Trifa; Amira Bouhali; Sofiane Bouacida; Chaouki Boudaren; Hocine Merazig
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2013-06-08
  2 in total

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