Poly[([mu]₆-rac-cis-cyclo­hexane-1,2-di­carboxyl­ato)strontium]

In the title layered coordination polymer, [Sr(C₈H₁₀O₄)]_n, the strontium ion adopts a distorted square-anti­prismatic SrO₈ geometry, arising from its coordination by six different cis-cyclo­hexane-1,2-dicarboxyl­ate dianions (two bidentate and four monodentate). Within the dianion, the cyclo­hexane ring adopts a chair conformation and the dihedral angle between the planes of the -CO₂^- groups is 80.4 (6)°. The polyhedral linkage pattern leads to (100) sheets in the crystal in which the SrO₈ groups share triangular faces and edges in which the Sr...Sr topological connectivity is a 6³ net. The crystal studied was a nonmerohedral twin, with the components related by a 180° rotation about [100].

Computing details

Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO (Otwinowski & Minor, 1997) and SCALEPACK, EVALCCD (Duisenberg et al., 2003) and SORTAV (Blessing, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Poly[(µ₆-rac-cis-cyclohexane-1,2-dicarboxylato)strontium]

Crystal data

[Sr(C8H10O4)]	F(000) = 512
Mr = 257.78	Dx = 1.910 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2134 reflections
a = 13.3937 (4) Å	θ = 2.9–27.5°
b = 7.0389 (2) Å	µ = 5.99 mm^−1
c = 9.9710 (2) Å	T = 120 K
β = 107.555 (2)°	Blade, colourless
V = 896.26 (4) Å^3	0.45 × 0.10 × 0.03 mm
Z = 4

Data collection

Nonius KappaCCD diffractometer	2054 independent reflections
Radiation source: fine-focus sealed tube	1856 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω and φ scans	θmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan (TWINABS; Bruker, 2003)	h = 0→17
Tmin = 0.173, Tmax = 0.841	k = −9→0
2054 measured reflections	l = −12→12

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.057	H-atom parameters constrained
wR(F^2) = 0.162	w = 1/[σ^2(Fo^2) + (0.0964P)^2 + 6.9207P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
2054 reflections	Δρmax = 1.26 e Å^−3
119 parameters	Δρmin = −2.29 e Å^−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.017 (4)

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.

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	0.51212 (4)	0.50850 (7)	0.31083 (6)	0.0089 (3)
C1	0.2672 (5)	0.1440 (9)	0.4152 (7)	0.0116 (13)
H1	0.2840	0.1571	0.5195	0.014*
C2	0.2706 (5)	−0.0700 (10)	0.3831 (7)	0.0123 (13)
H2	0.2248	−0.1339	0.4323	0.015*
C3	0.2256 (6)	−0.1219 (10)	0.2281 (7)	0.0157 (14)
H3A	0.2238	−0.2619	0.2176	0.019*
H3B	0.2709	−0.0697	0.1749	0.019*
C4	0.1147 (5)	−0.0421 (12)	0.1684 (8)	0.0205 (15)
H4A	0.0887	−0.0686	0.0662	0.025*
H4B	0.0676	−0.1070	0.2137	0.025*
C5	0.1114 (6)	0.1702 (11)	0.1925 (8)	0.0193 (15)
H5A	0.0384	0.2160	0.1548	0.023*
H5B	0.1542	0.2363	0.1414	0.023*
C6	0.1533 (5)	0.2172 (10)	0.3492 (7)	0.0160 (14)
H6A	0.1072	0.1586	0.3989	0.019*
H6B	0.1517	0.3565	0.3619	0.019*
C7	0.3426 (5)	0.2733 (9)	0.3694 (7)	0.0107 (12)
C8	0.3817 (5)	−0.1491 (9)	0.4510 (7)	0.0086 (12)
O1	0.3679 (3)	0.2369 (6)	0.2596 (5)	0.0118 (9)
O2	0.3750 (4)	0.4198 (7)	0.4420 (5)	0.0129 (9)
O3	0.4409 (4)	−0.1796 (7)	0.3749 (5)	0.0131 (10)
O4	0.4093 (3)	−0.1808 (7)	0.5823 (5)	0.0116 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.0076 (3)	0.0091 (3)	0.0094 (3)	−0.00002 (18)	0.0014 (3)	0.0003 (2)
C1	0.009 (3)	0.016 (3)	0.009 (3)	0.001 (2)	0.001 (2)	0.001 (2)
C2	0.010 (3)	0.015 (3)	0.009 (3)	−0.002 (3)	−0.001 (2)	0.000 (2)
C3	0.018 (3)	0.015 (3)	0.013 (3)	−0.005 (3)	0.004 (3)	−0.001 (3)
C4	0.006 (3)	0.030 (4)	0.020 (4)	−0.002 (3)	−0.003 (3)	−0.005 (3)
C5	0.009 (3)	0.025 (4)	0.019 (3)	0.005 (3)	−0.002 (3)	0.003 (3)
C6	0.006 (3)	0.022 (4)	0.017 (3)	0.004 (3)	0.000 (2)	−0.003 (3)
C7	0.005 (3)	0.011 (3)	0.013 (3)	0.006 (2)	−0.001 (2)	0.000 (2)
C8	0.008 (3)	0.009 (3)	0.008 (3)	−0.003 (2)	0.001 (2)	0.000 (2)
O1	0.0068 (19)	0.015 (2)	0.012 (2)	0.0023 (17)	0.0006 (17)	0.0004 (19)
O2	0.014 (2)	0.012 (2)	0.012 (2)	0.0000 (19)	0.0027 (18)	0.0007 (17)
O3	0.011 (2)	0.013 (2)	0.015 (2)	0.0014 (17)	0.0022 (18)	0.0023 (18)
O4	0.007 (2)	0.013 (2)	0.012 (2)	0.0011 (16)	−0.0005 (17)	−0.0004 (17)

Geometric parameters (Å, º)

Sr1—O3^i	2.506 (5)	C3—H3B	0.9900
Sr1—O1^i	2.518 (4)	C4—C5	1.516 (11)
Sr1—O2^ii	2.523 (5)	C4—H4A	0.9900
Sr1—O3^iii	2.550 (5)	C4—H4B	0.9900
Sr1—O4^iv	2.582 (4)	C5—C6	1.529 (9)
Sr1—O4^v	2.625 (5)	C5—H5A	0.9900
Sr1—O2	2.631 (5)	C5—H5B	0.9900
Sr1—O1	2.656 (4)	C6—H6A	0.9900
Sr1—Sr1^vi	3.7049 (4)	C6—H6B	0.9900
Sr1—Sr1^i	3.7049 (4)	C7—O2	1.260 (8)
Sr1—Sr1^ii	3.8846 (12)	C7—O1	1.266 (8)
C1—C7	1.529 (9)	C8—O4	1.268 (8)
C1—C2	1.544 (9)	C8—O3	1.270 (8)
C1—C6	1.555 (9)	O1—Sr1^vi	2.518 (4)
C1—H1	1.0000	O2—Sr1^ii	2.523 (5)
C2—C3	1.524 (9)	O3—Sr1^vi	2.506 (5)
C2—C8	1.541 (9)	O3—Sr1^vii	2.550 (5)
C2—H2	1.0000	O4—Sr1^viii	2.582 (4)
C3—C4	1.530 (10)	O4—Sr1^v	2.625 (5)
C3—H3A	0.9900
O3^i—Sr1—O1^i	78.92 (15)	C2—C3—H3A	109.6
O3^i—Sr1—O2^ii	128.14 (15)	C4—C3—H3A	109.6
O1^i—Sr1—O2^ii	84.26 (15)	C2—C3—H3B	109.6
O3^i—Sr1—O3^iii	146.71 (13)	C4—C3—H3B	109.6
O1^i—Sr1—O3^iii	80.70 (15)	H3A—C3—H3B	108.1
O2^ii—Sr1—O3^iii	75.07 (15)	C5—C4—C3	111.8 (6)
O3^i—Sr1—O4^iv	77.40 (15)	C5—C4—H4A	109.3
O1^i—Sr1—O4^iv	70.71 (14)	C3—C4—H4A	109.3
O2^ii—Sr1—O4^iv	140.45 (15)	C5—C4—H4B	109.3
O3^iii—Sr1—O4^iv	71.13 (15)	C3—C4—H4B	109.3
O3^i—Sr1—O4^v	71.12 (15)	H4A—C4—H4B	107.9
O1^i—Sr1—O4^v	117.56 (14)	C4—C5—C6	110.8 (6)
O2^ii—Sr1—O4^v	74.36 (15)	C4—C5—H5A	109.5
O3^iii—Sr1—O4^v	142.13 (15)	C6—C5—H5A	109.5
O4^iv—Sr1—O4^v	144.39 (14)	C4—C5—H5B	109.5
O3^i—Sr1—O2	127.62 (15)	C6—C5—H5B	109.5
O1^i—Sr1—O2	152.86 (15)	H5A—C5—H5B	108.1
O2^ii—Sr1—O2	82.18 (16)	C5—C6—C1	111.8 (6)
O3^iii—Sr1—O2	73.14 (15)	C5—C6—H6A	109.3
O4^iv—Sr1—O2	106.48 (15)	C1—C6—H6A	109.3
O4^v—Sr1—O2	81.04 (15)	C5—C6—H6B	109.3
O3^i—Sr1—O1	78.90 (15)	C1—C6—H6B	109.3
O1^i—Sr1—O1	153.43 (5)	H6A—C6—H6B	107.9
O2^ii—Sr1—O1	121.24 (15)	O2—C7—O1	121.8 (6)
O3^iii—Sr1—O1	111.26 (14)	O2—C7—C1	117.4 (6)
O4^iv—Sr1—O1	90.27 (14)	O1—C7—C1	120.8 (6)
O4^v—Sr1—O1	67.97 (13)	O2—C7—Sr1	60.7 (3)
O2—Sr1—O1	49.35 (14)	O1—C7—Sr1	61.9 (3)
Sr1^vi—Sr1—Sr1^i	143.59 (4)	C1—C7—Sr1	172.8 (4)
Sr1^vi—Sr1—Sr1^ii	105.31 (2)	O4—C8—O3	123.2 (6)
Sr1^i—Sr1—Sr1^ii	108.81 (2)	O4—C8—C2	117.3 (6)
C7—C1—C2	117.1 (6)	O3—C8—C2	119.5 (5)
C7—C1—C6	109.2 (5)	C7—O1—Sr1^vi	136.9 (4)
C2—C1—C6	108.8 (5)	C7—O1—Sr1	93.2 (4)
C7—C1—H1	107.1	Sr1^vi—O1—Sr1	91.43 (14)
C2—C1—H1	107.1	C7—O2—Sr1^ii	136.6 (4)
C6—C1—H1	107.1	C7—O2—Sr1	94.6 (4)
C3—C2—C8	113.2 (6)	Sr1^ii—O2—Sr1	97.82 (16)
C3—C2—C1	114.6 (6)	C8—O3—Sr1^vi	133.9 (4)
C8—C2—C1	110.3 (5)	C8—O3—Sr1^vii	130.0 (4)
C3—C2—H2	106.0	Sr1^vi—O3—Sr1^vii	94.22 (16)
C8—C2—H2	106.0	C8—O4—Sr1^viii	137.7 (4)
C1—C2—H2	106.0	C8—O4—Sr1^v	122.0 (4)
C2—C3—C4	110.3 (6)	Sr1^viii—O4—Sr1^v	90.71 (14)
C7—C1—C2—C3	−71.7 (7)	O3^iii—Sr1—O1—Sr1^vi	175.42 (14)
C6—C1—C2—C3	52.7 (8)	O4^iv—Sr1—O1—Sr1^vi	105.62 (15)
C7—C1—C2—C8	57.5 (7)	O4^v—Sr1—O1—Sr1^vi	−45.44 (13)
C6—C1—C2—C8	−178.2 (5)	O2—Sr1—O1—Sr1^vi	−142.7 (2)
C8—C2—C3—C4	179.0 (6)	C7—Sr1—O1—Sr1^vi	−137.1 (4)
C1—C2—C3—C4	−53.4 (8)	O1—C7—O2—Sr1^ii	−117.0 (6)
C2—C3—C4—C5	54.6 (8)	C1—C7—O2—Sr1^ii	65.6 (8)
C3—C4—C5—C6	−57.7 (9)	O1—C7—O2—Sr1	−10.5 (6)
C4—C5—C6—C1	57.8 (8)	C1—C7—O2—Sr1	172.1 (5)
C7—C1—C6—C5	75.0 (7)	O3^i—Sr1—O2—C7	−5.3 (4)
C2—C1—C6—C5	−53.9 (7)	O1^i—Sr1—O2—C7	161.0 (3)
C2—C1—C7—O2	−149.6 (6)	O2^ii—Sr1—O2—C7	−138.3 (4)
C6—C1—C7—O2	86.2 (7)	O3^iii—Sr1—O2—C7	145.0 (4)
C2—C1—C7—O1	33.0 (8)	O4^iv—Sr1—O2—C7	81.3 (4)
C6—C1—C7—O1	−91.2 (7)	O4^v—Sr1—O2—C7	−63.0 (4)
C3—C2—C8—O4	−152.9 (6)	O1—Sr1—O2—C7	5.6 (3)
C1—C2—C8—O4	77.2 (7)	O3^i—Sr1—O2—Sr1^ii	132.94 (16)
C3—C2—C8—O3	27.1 (8)	O1^i—Sr1—O2—Sr1^ii	−60.7 (4)
C1—C2—C8—O3	−102.8 (6)	O2^ii—Sr1—O2—Sr1^ii	0.0
O2—C7—O1—Sr1^vi	106.0 (7)	O3^iii—Sr1—O2—Sr1^ii	−76.69 (16)
C1—C7—O1—Sr1^vi	−76.7 (7)	O4^iv—Sr1—O2—Sr1^ii	−140.45 (15)
O2—C7—O1—Sr1	10.4 (6)	O4^v—Sr1—O2—Sr1^ii	75.29 (16)
C1—C7—O1—Sr1	−172.3 (5)	O1—Sr1—O2—Sr1^ii	143.9 (2)
O3^i—Sr1—O1—C7	165.6 (4)	C7—Sr1—O2—Sr1^ii	138.3 (4)
O1^i—Sr1—O1—C7	−160.5 (4)	O4—C8—O3—Sr1^vi	−133.7 (5)
O2^ii—Sr1—O1—C7	37.5 (4)	C2—C8—O3—Sr1^vi	46.4 (8)
O3^iii—Sr1—O1—C7	−47.5 (4)	O4—C8—O3—Sr1^vii	66.2 (8)
O4^iv—Sr1—O1—C7	−117.3 (3)	C2—C8—O3—Sr1^vii	−113.8 (6)
O4^v—Sr1—O1—C7	91.7 (3)	O3—C8—O4—Sr1^viii	83.7 (8)
O2—Sr1—O1—C7	−5.6 (3)	C2—C8—O4—Sr1^viii	−96.3 (7)
O3^i—Sr1—O1—Sr1^vi	28.51 (14)	O3—C8—O4—Sr1^v	−51.5 (8)
O1^i—Sr1—O1—Sr1^vi	62.4 (3)	C2—C8—O4—Sr1^v	128.5 (5)
O2^ii—Sr1—O1—Sr1^vi	−99.59 (17)

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