Poly[[aqua-(μ(5)-3,4,5,6-tetra-carb-oxy-cyclo-hexane-1,2-dicarboxyl-ato)strontium] monohydrate].

In the title compound, {[Sr(C(12)H(10)O(12))(H(2)O)]·H(2)O}(n), the Sr(II) ion is coordinated by six O atoms of five symmetry-related 3,4,5,6-tetra-carb-oxy-cyclo-hexane-1,2-dicarboxyl-ate ligands and one water mol-ecule in a slightly distorted monocapped trigonal-prismatic environment. The ligands bridge the Sr(II) ions, forming a two-dimensional structure. In the crystal, O-H⋯O hydrogen bonds further connect the structure into a three-dimensional network. The H atoms of two of the carboxyl groups were refined as half-occupancy.

Related literature

For general background to coordination polymers, see: Liu et al. (2009 ▶); Liang et al. (2011 ▶); Kitagawa et al. (2004 ▶); Jiang & Xu (2011 ▶). For details of compounds based on cyclo­hexane-1,2,3,4,5,6-hexacarboxylic acid, see: Canadillas-Delgado et al. (2010 ▶). For related structures, see: Che et al. (2006 ▶); Yu et al. (2007 ▶); Chen & Meng (2010 ▶).

Experimental

Crystal data

[Sr(C12H10O12)(H2O)]·H2O

M = 469.85

Triclinic,

a = 6.1583 (3) Å

b = 9.4491 (3) Å

c = 13.6710 (5) Å

α = 77.614 (2)°

β = 80.746 (2)°

γ = 77.041 (2)°

V = 751.89 (5) Å3

Z = 2

Mo Kα radiation

μ = 3.67 mm−1

T = 296 K

0.15 × 0.12 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2010 ▶) T min = 0.609, T max = 0.710

8798 measured reflections

3616 independent reflections

3184 reflections with I > 2σ(I)

R int = 0.027

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.065

S = 1.04

3616 reflections

244 parameters

H-atom parameters constrained

Δρmax = 0.45 e Å−3

Δρmin = −0.55 e Å−3

Data collection: APEX2 (Bruker, 2010 ▶); cell refinement: SAINT (Bruker, 2010 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2010 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811050811/lh5373sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811050811/lh5373Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Sr(C12H10O12)(H2O)]·H2O	Z = 2
Mr = 469.85	F(000) = 472
Triclinic, P1	Dx = 2.075 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.1583 (3) Å	Cell parameters from 5438 reflections
b = 9.4491 (3) Å	θ = 2.5–28.4°
c = 13.6710 (5) Å	µ = 3.67 mm−1
α = 77.614 (2)°	T = 296 K
β = 80.746 (2)°	Columnar, colourless
γ = 77.041 (2)°	0.15 × 0.12 × 0.10 mm
V = 751.89 (5) Å3

Bruker APEXII CCD diffractometer	3616 independent reflections
Radiation source: fine-focus sealed tube	3184 reflections with I > 2σ(I)
graphite	Rint = 0.027
Detector resolution: 8.3333 pixels mm-1	θmax = 28.4°, θmin = 1.5°
φ and ω scans	h = −7→7
Absorption correction: multi-scan (SADABS; Bruker, 2010)	k = −12→12
Tmin = 0.609, Tmax = 0.710	l = −18→18
8798 measured reflections

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065	H-atom parameters constrained
S = 1.04	w = 1/[σ2(Fo2) + (0.0333P)2 + 0.1009P] where P = (Fo2 + 2Fc2)/3
3616 reflections	(Δ/σ)max = 0.001
244 parameters	Δρmax = 0.45 e Å−3
0 restraints	Δρmin = −0.55 e Å−3

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.

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sr1	1.02988 (3)	0.31958 (2)	0.409253 (15)	0.01534 (7)
O1	0.7024 (3)	0.53526 (16)	0.41114 (12)	0.0235 (4)
O2	0.3026 (3)	1.24350 (16)	0.26117 (12)	0.0216 (4)
O3	0.1971 (3)	0.78708 (16)	0.43110 (12)	0.0226 (4)
O4	0.1356 (3)	1.02924 (16)	0.42401 (12)	0.0221 (4)
H4A	0.0559	1.0101	0.4772	0.033*	0.50
O5	0.3286 (3)	0.50144 (16)	0.36308 (12)	0.0246 (4)
H11	0.4481	0.4983	0.3833	0.037*
O6	0.7105 (3)	0.74239 (18)	0.46176 (13)	0.0294 (4)
O7	0.1292 (3)	0.63238 (18)	0.24436 (13)	0.0276 (4)
O8	−0.0422 (3)	0.90185 (17)	0.09955 (12)	0.0233 (4)
H7	0.0502	0.8645	0.0574	0.035*
O9	0.5394 (3)	0.56570 (17)	0.06154 (13)	0.0264 (4)
H9A	0.5248	0.5275	0.0151	0.025*	0.50
O10	0.1959 (3)	1.22482 (17)	0.11758 (13)	0.0273 (4)
H9	0.1282	1.3095	0.1200	0.041*
O11	−0.0412 (3)	0.98476 (18)	0.23773 (13)	0.0250 (4)
O12	0.2765 (3)	0.7502 (2)	−0.00060 (14)	0.0360 (5)
O13	0.7610 (3)	0.2429 (2)	0.31616 (18)	0.0494 (6)
H13A	0.8148	0.1626	0.2948	0.074*
H13B	0.6253	0.2656	0.3039	0.074*
C1	0.2938 (4)	1.1700 (2)	0.19893 (16)	0.0150 (4)
C2	0.4656 (4)	0.7781 (2)	0.13407 (15)	0.0130 (4)
H2	0.6144	0.7997	0.1072	0.016*
C3	0.2404 (4)	0.9094 (2)	0.39319 (15)	0.0142 (4)
C4	0.5861 (4)	0.7676 (2)	0.30273 (15)	0.0125 (4)
H5	0.7244	0.7907	0.2621	0.015*
C5	0.4433 (3)	0.9213 (2)	0.31267 (15)	0.0121 (4)
H1	0.5384	0.9716	0.3387	0.015*
C6	0.4077 (3)	1.0093 (2)	0.20485 (15)	0.0125 (4)
H6	0.5604	1.0140	0.1722	0.015*
C7	0.3150 (4)	0.9317 (2)	0.13770 (15)	0.0132 (4)
H4	0.3348	0.9892	0.0693	0.016*
C8	0.0628 (4)	0.9391 (2)	0.16407 (16)	0.0164 (4)
C9	0.4994 (4)	0.6810 (2)	0.23850 (15)	0.0137 (4)
H3	0.6245	0.5998	0.2260	0.016*
C10	0.3007 (4)	0.6079 (2)	0.28292 (16)	0.0173 (5)
C11	0.6685 (4)	0.6760 (2)	0.40099 (16)	0.0162 (4)
C12	0.4151 (4)	0.6951 (2)	0.05943 (17)	0.0198 (5)
O1W	0.9816 (4)	0.4880 (2)	0.11301 (19)	0.0547 (6)
H1WA	0.8583	0.4974	0.0897	0.082*
H1WB	1.0208	0.5503	0.1398	0.082*

	U11	U22	U33	U12	U13	U23
Sr1	0.01520 (12)	0.01490 (10)	0.01647 (11)	−0.00211 (7)	−0.00322 (7)	−0.00400 (7)
O1	0.0279 (10)	0.0149 (7)	0.0235 (9)	0.0039 (6)	−0.0068 (7)	−0.0004 (6)
O2	0.0268 (10)	0.0165 (7)	0.0224 (8)	−0.0022 (6)	−0.0029 (7)	−0.0078 (6)
O3	0.0235 (9)	0.0176 (7)	0.0239 (8)	−0.0062 (7)	0.0073 (7)	−0.0030 (6)
O4	0.0257 (10)	0.0160 (7)	0.0210 (8)	−0.0014 (6)	0.0082 (7)	−0.0066 (6)
O5	0.0317 (10)	0.0218 (8)	0.0235 (9)	−0.0150 (7)	−0.0070 (7)	0.0020 (6)
O6	0.0419 (12)	0.0280 (9)	0.0238 (9)	−0.0112 (8)	−0.0203 (8)	−0.0004 (7)
O7	0.0199 (10)	0.0337 (9)	0.0324 (10)	−0.0093 (7)	−0.0059 (8)	−0.0067 (7)
O8	0.0179 (9)	0.0312 (9)	0.0231 (9)	−0.0029 (7)	−0.0061 (7)	−0.0090 (7)
O9	0.0321 (11)	0.0214 (8)	0.0297 (9)	0.0048 (7)	−0.0133 (7)	−0.0164 (7)
O10	0.0382 (11)	0.0152 (7)	0.0274 (9)	0.0043 (7)	−0.0144 (8)	−0.0039 (7)
O11	0.0172 (9)	0.0312 (9)	0.0285 (9)	−0.0048 (7)	0.0031 (7)	−0.0138 (7)
O12	0.0388 (12)	0.0400 (10)	0.0320 (10)	0.0139 (9)	−0.0240 (9)	−0.0210 (8)
O13	0.0267 (12)	0.0530 (13)	0.0824 (17)	0.0043 (9)	−0.0197 (11)	−0.0454 (12)
C1	0.0118 (11)	0.0153 (9)	0.0168 (10)	−0.0035 (8)	0.0013 (8)	−0.0018 (8)
C2	0.0145 (11)	0.0127 (9)	0.0115 (9)	−0.0004 (8)	−0.0019 (8)	−0.0035 (7)
C3	0.0125 (11)	0.0169 (9)	0.0131 (10)	−0.0012 (8)	−0.0024 (8)	−0.0035 (8)
C4	0.0124 (11)	0.0117 (9)	0.0137 (10)	−0.0016 (8)	−0.0025 (8)	−0.0030 (7)
C5	0.0103 (11)	0.0122 (9)	0.0146 (10)	−0.0022 (7)	−0.0020 (8)	−0.0037 (7)
C6	0.0102 (11)	0.0134 (9)	0.0130 (10)	−0.0015 (8)	−0.0005 (8)	−0.0020 (7)
C7	0.0151 (12)	0.0132 (9)	0.0116 (9)	−0.0030 (8)	−0.0017 (8)	−0.0025 (7)
C8	0.0166 (12)	0.0137 (9)	0.0178 (11)	−0.0010 (8)	−0.0041 (9)	−0.0012 (8)
C9	0.0133 (11)	0.0141 (9)	0.0136 (10)	−0.0018 (8)	0.0000 (8)	−0.0046 (7)
C10	0.0228 (13)	0.0142 (9)	0.0169 (11)	−0.0058 (9)	−0.0012 (9)	−0.0056 (8)
C11	0.0115 (11)	0.0194 (10)	0.0167 (10)	−0.0016 (8)	−0.0036 (8)	−0.0012 (8)
C12	0.0210 (13)	0.0241 (11)	0.0161 (11)	−0.0028 (9)	−0.0019 (9)	−0.0098 (9)
O1W	0.0434 (14)	0.0313 (11)	0.0981 (19)	0.0114 (9)	−0.0392 (13)	−0.0280 (11)

Sr1—O6i	2.4601 (17)	O10—H9	0.8200
Sr1—O1	2.5267 (15)	O11—C8	1.210 (3)
Sr1—O2ii	2.5348 (15)	O12—C12	1.231 (3)
Sr1—O3iii	2.5378 (14)	O13—H13A	0.8499
Sr1—O13	2.549 (2)	O13—H13B	0.8497
Sr1—O4ii	2.6448 (14)	C1—C6	1.513 (3)
Sr1—O5iv	2.7043 (15)	C2—C12	1.519 (3)
O1—C11	1.280 (2)	C2—C9	1.540 (3)
O2—C1	1.223 (3)	C2—C7	1.543 (3)
O2—Sr1v	2.5348 (15)	C2—H2	0.9800
O3—C3	1.229 (2)	C3—C5	1.534 (3)
O3—Sr1iii	2.5378 (14)	C4—C11	1.528 (3)
O4—C3	1.291 (2)	C4—C5	1.541 (3)
O4—Sr1v	2.6448 (14)	C4—C9	1.543 (3)
O4—H4A	0.8194	C4—H5	0.9800
O5—C10	1.324 (3)	C5—C6	1.552 (3)
O5—Sr1vi	2.7043 (15)	C5—H1	0.9800
O5—H11	0.8197	C6—C7	1.534 (3)
O6—C11	1.231 (3)	C6—H6	0.9800
O6—Sr1i	2.4600 (17)	C7—C8	1.526 (3)
O7—C10	1.210 (3)	C7—H4	0.9800
O8—C8	1.319 (3)	C9—C10	1.518 (3)
O8—H7	0.8199	C9—H3	0.9800
O9—C12	1.286 (3)	O1W—H1WA	0.8494
O9—H9A	0.8204	O1W—H1WB	0.8507
O10—C1	1.303 (3)
O6i—Sr1—O1	120.71 (6)	C12—C2—H2	104.0
O6i—Sr1—O2ii	99.27 (6)	C9—C2—H2	104.0
O1—Sr1—O2ii	129.08 (5)	C7—C2—H2	104.0
O6i—Sr1—O3iii	75.76 (6)	O3—C3—O4	123.21 (19)
O1—Sr1—O3iii	82.17 (5)	O3—C3—C5	119.48 (18)
O2ii—Sr1—O3iii	141.73 (5)	O4—C3—C5	117.00 (17)
O6i—Sr1—O13	149.80 (7)	C11—C4—C5	114.33 (16)
O1—Sr1—O13	78.85 (6)	C11—C4—C9	114.86 (16)
O2ii—Sr1—O13	80.94 (6)	C5—C4—C9	115.82 (18)
O3iii—Sr1—O13	85.48 (7)	C11—C4—H5	103.1
O6i—Sr1—O4ii	80.20 (5)	C5—C4—H5	103.1
O1—Sr1—O4ii	143.19 (5)	C9—C4—H5	103.1
O2ii—Sr1—O4ii	67.90 (5)	C3—C5—C4	111.23 (15)
O3iii—Sr1—O4ii	73.88 (5)	C3—C5—C6	119.73 (18)
O13—Sr1—O4ii	71.87 (6)	C4—C5—C6	107.85 (15)
O6i—Sr1—O5iv	69.92 (5)	C3—C5—H1	105.7
O1—Sr1—O5iv	91.80 (5)	C4—C5—H1	105.7
O2ii—Sr1—O5iv	72.48 (5)	C6—C5—H1	105.7
O3iii—Sr1—O5iv	135.64 (5)	C1—C6—C7	112.61 (18)
O13—Sr1—O5iv	136.54 (7)	C1—C6—C5	115.32 (16)
O4ii—Sr1—O5iv	124.84 (5)	C7—C6—C5	115.75 (16)
O6i—Sr1—Sr1i	65.88 (4)	C1—C6—H6	103.7
O1—Sr1—Sr1i	56.51 (4)	C7—C6—H6	103.7
O2ii—Sr1—Sr1i	132.72 (4)	C5—C6—H6	103.7
O3iii—Sr1—Sr1i	80.63 (3)	C8—C7—C6	111.99 (16)
O13—Sr1—Sr1i	134.51 (4)	C8—C7—C2	117.48 (16)
O4ii—Sr1—Sr1i	141.65 (4)	C6—C7—C2	109.12 (18)
O5iv—Sr1—Sr1i	60.24 (3)	C8—C7—H4	105.8
C11—O1—Sr1	138.52 (15)	C6—C7—H4	105.8
C1—O2—Sr1v	132.64 (14)	C2—C7—H4	105.8
C3—O3—Sr1iii	135.56 (13)	O11—C8—O8	120.5 (2)
C3—O4—Sr1v	153.52 (13)	O11—C8—C7	122.3 (2)
C3—O4—H4A	110.5	O8—C8—C7	117.08 (18)
Sr1v—O4—H4A	95.9	C10—C9—C2	111.94 (19)
C10—O5—Sr1vi	116.67 (14)	C10—C9—C4	119.05 (16)
C10—O5—H11	109.5	C2—C9—C4	108.95 (16)
Sr1vi—O5—H11	133.1	C10—C9—H3	105.2
C11—O6—Sr1i	134.49 (15)	C2—C9—H3	105.2
C8—O8—H7	109.5	C4—C9—H3	105.2
C12—O9—H9A	112.4	O7—C10—O5	119.0 (2)
C1—O10—H9	109.5	O7—C10—C9	123.8 (2)
Sr1—O13—H13A	113.5	O5—C10—C9	116.8 (2)
Sr1—O13—H13B	140.9	O6—C11—O1	124.7 (2)
H13A—O13—H13B	105.1	O6—C11—C4	117.76 (18)
O2—C1—O10	123.08 (19)	O1—C11—C4	117.38 (18)
O2—C1—C6	123.6 (2)	O12—C12—O9	123.6 (2)
O10—C1—C6	113.16 (18)	O12—C12—C2	122.80 (19)
C12—C2—C9	113.13 (16)	O9—C12—C2	113.5 (2)
C12—C2—C7	115.66 (19)	H1WA—O1W—H1WB	126.9
C9—C2—C7	114.16 (16)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4A···O4vii	0.82	1.68	2.493 (3)	172.
O5—H11···O1	0.82	1.79	2.596 (2)	167.
O8—H7···O12	0.82	1.75	2.549 (2)	163.
O9—H9A···O9viii	0.82	1.65	2.457 (3)	168.6
O10—H9···O1Wv	0.82	1.72	2.533 (2)	174.
O13—H13A···O11ii	0.85	1.97	2.820 (2)	175.
O13—H13B···O2ix	0.85	2.22	3.035 (3)	160.
O1W—H1WB···O7iv	0.85	2.03	2.836 (3)	159.
O1W—H1WB···O7iv	0.85	2.03	2.836 (3)	159.

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H4A⋯O4i	0.82	1.68	2.493 (3)	172
O5—H11⋯O1	0.82	1.79	2.596 (2)	167
O8—H7⋯O12	0.82	1.75	2.549 (2)	163
O9—H9A⋯O9ii	0.82	1.65	2.457 (3)	168.6
O10—H9⋯O1Wiii	0.82	1.72	2.533 (2)	174
O13—H13A⋯O11iv	0.85	1.97	2.820 (2)	175
O13—H13B⋯O2v	0.85	2.22	3.035 (3)	160
O1W—H1WB⋯O7vi	0.85	2.03	2.836 (3)	159
O1W—H1WB⋯O7vi	0.85	2.03	2.836 (3)	159

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .