catena-Poly[[diaquacobalt(II)]-bis(μ-3-carboxy-adamantane-1-carboxyl-ato-κO:O)].

In the title compound, [Co(C(12)H(15)O(4))(2)(H(2)O)(2)](n), adjacent Co(II) atoms ( symmetry) are bridged by 3-carboxy-adamantane-1-carboxyl-ate anions, forming a chain running along [001]. Inter-chain O-H⋯O hydrogen bonds link the chains into layers parallel to (100); the layers are further connected via inter-layer hydrogen bonds inter-actions, forming a three-dimensional framework.

Related literature

For related compounds, see: Nielsen et al. (2008 ▶); Zhao et al. (2007 ▶); Zheng et al. (2008 ▶).

Experimental

Crystal data

[Co(C12H15O4)2(H2O)2]

M = 541.44

Orthorhombic,

a = 10.718 (2) Å

b = 23.638 (5) Å

c = 9.0726 (18) Å

V = 2298.6 (8) Å3

Z = 4

Mo Kα radiation

μ = 0.81 mm−1

T = 293 K

0.10 × 0.10 × 0.10 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.921, T max = 0.925

20865 measured reflections

2622 independent reflections

2145 reflections with I > 2σ(I)

R int = 0.033

Refinement

R[F 2 > 2σ(F 2)] = 0.031

wR(F 2) = 0.086

S = 1.06

2622 reflections

161 parameters

H-atom parameters constrained

Δρmax = 0.35 e Å−3

Δρmin = −0.30 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks ptcLa, I. DOI: 10.1107/S1600536809007387/ng2552sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809007387/ng2552Isup2.hkl

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

[Co(C12H15O4)2(H2O)2]	F(000) = 1140
Mr = 541.44	Dx = 1.565 Mg m−3
Orthorhombic, Pccn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ab 2ac	Cell parameters from 20865 reflections
a = 10.718 (2) Å	θ = 3.1–27.5°
b = 23.638 (5) Å	µ = 0.81 mm−1
c = 9.0726 (18) Å	T = 293 K
V = 2298.6 (8) Å3	Block, purple
Z = 4	0.10 × 0.10 × 0.10 mm

Rigaku R-AXIS RAPID diffractometer	2622 independent reflections
Radiation source: fine-focus sealed tube	2145 reflections with I > 2σ(I)
graphite	Rint = 0.033
Detector resolution: 0 pixels mm-1	θmax = 27.5°, θmin = 3.1°
ω scans	h = −13→13
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −30→30
Tmin = 0.921, Tmax = 0.925	l = −11→11
20865 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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.086	H-atom parameters constrained
S = 1.06	w = 1/[σ2(Fo2) + (0.0444P)2 + 0.9177P] where P = (Fo2 + 2Fc2)/3
2622 reflections	(Δ/σ)max = 0.001
161 parameters	Δρmax = 0.35 e Å−3
0 restraints	Δρmin = −0.30 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
Co	0.5000	0.5000	0.0000	0.02148 (11)
C1	0.50924 (15)	0.62852 (7)	0.64285 (18)	0.0239 (3)
C2	0.37038 (16)	0.64210 (7)	0.61757 (18)	0.0300 (4)
H2A	0.3213	0.6077	0.6246	0.036*
H2B	0.3413	0.6683	0.6924	0.036*
C3	0.35442 (17)	0.66835 (9)	0.46523 (19)	0.0343 (4)
H3A	0.2660	0.6770	0.4490	0.041*
C4	0.39899 (16)	0.62682 (8)	0.34654 (18)	0.0310 (4)
H4A	0.3497	0.5924	0.3511	0.037*
H4B	0.3878	0.6435	0.2498	0.037*
C5	0.53696 (15)	0.61264 (7)	0.37055 (16)	0.0212 (3)
C6	0.55413 (17)	0.58683 (7)	0.52439 (16)	0.0256 (3)
H6A	0.6415	0.5780	0.5403	0.031*
H6B	0.5069	0.5519	0.5315	0.031*
C7	0.4296 (2)	0.72253 (8)	0.4553 (2)	0.0394 (5)
H7A	0.4012	0.7490	0.5297	0.047*
H7B	0.4176	0.7398	0.3593	0.047*
C8	0.56719 (19)	0.70952 (7)	0.47855 (19)	0.0327 (4)
H8A	0.6155	0.7446	0.4718	0.039*
C9	0.58580 (17)	0.68311 (7)	0.63123 (18)	0.0295 (4)
H9A	0.5594	0.7096	0.7068	0.035*
H9B	0.6735	0.6748	0.6465	0.035*
C10	0.61268 (16)	0.66778 (7)	0.36080 (18)	0.0278 (4)
H10A	0.7005	0.6597	0.3758	0.033*
H10B	0.6028	0.6844	0.2637	0.033*
C11	0.58484 (15)	0.57136 (7)	0.25371 (16)	0.0247 (3)
O1	0.52461 (12)	0.56998 (5)	0.13165 (12)	0.0296 (3)
O2	0.67854 (12)	0.54217 (6)	0.27703 (13)	0.0378 (3)
C12	0.51789 (16)	0.60130 (7)	0.79318 (18)	0.0280 (4)
O3	0.51926 (19)	0.63717 (6)	0.90404 (15)	0.0615 (5)
H1	0.5154	0.6209	0.9823	0.074*
O4	0.51779 (12)	0.55044 (5)	0.80980 (13)	0.0312 (3)
O5	0.69310 (12)	0.48644 (6)	0.00823 (12)	0.0314 (3)
H2	0.7197	0.5019	0.0807	0.038*
H3	0.7333	0.5010	−0.0575	0.038*

	U11	U22	U33	U12	U13	U23
Co	0.02775 (18)	0.02296 (17)	0.01371 (17)	0.00182 (11)	0.00009 (11)	0.00032 (11)
C1	0.0317 (9)	0.0242 (7)	0.0158 (7)	0.0027 (6)	0.0009 (6)	0.0004 (6)
C2	0.0277 (9)	0.0389 (9)	0.0232 (8)	−0.0011 (7)	0.0058 (7)	−0.0017 (7)
C3	0.0239 (9)	0.0516 (11)	0.0274 (8)	0.0131 (8)	−0.0004 (7)	0.0010 (8)
C4	0.0250 (9)	0.0467 (10)	0.0213 (8)	0.0020 (7)	−0.0039 (6)	−0.0009 (7)
C5	0.0233 (7)	0.0267 (7)	0.0137 (6)	0.0007 (6)	−0.0009 (6)	−0.0011 (6)
C6	0.0361 (9)	0.0243 (7)	0.0164 (7)	0.0041 (7)	0.0003 (6)	−0.0009 (6)
C7	0.0554 (13)	0.0336 (9)	0.0292 (9)	0.0186 (9)	0.0036 (9)	0.0067 (8)
C8	0.0438 (11)	0.0246 (8)	0.0296 (9)	−0.0059 (7)	0.0065 (8)	0.0010 (7)
C9	0.0349 (9)	0.0297 (8)	0.0239 (8)	−0.0043 (7)	−0.0014 (7)	−0.0066 (7)
C10	0.0303 (9)	0.0308 (8)	0.0222 (8)	−0.0032 (7)	0.0047 (6)	0.0028 (7)
C11	0.0298 (8)	0.0283 (7)	0.0160 (7)	−0.0005 (6)	0.0006 (6)	0.0003 (6)
O1	0.0444 (7)	0.0296 (6)	0.0148 (5)	0.0054 (5)	−0.0070 (5)	−0.0027 (5)
O2	0.0362 (7)	0.0532 (8)	0.0239 (6)	0.0179 (6)	−0.0045 (5)	−0.0106 (6)
C12	0.0373 (10)	0.0288 (8)	0.0181 (8)	0.0048 (7)	0.0004 (6)	−0.0005 (7)
O3	0.1393 (17)	0.0298 (7)	0.0155 (6)	0.0092 (8)	−0.0021 (7)	−0.0003 (6)
O4	0.0484 (8)	0.0268 (6)	0.0185 (6)	−0.0005 (5)	0.0019 (5)	0.0024 (5)
O5	0.0289 (7)	0.0377 (6)	0.0274 (6)	0.0007 (5)	0.0016 (5)	−0.0031 (5)

Co—O1i	2.0574 (12)	C5—C10	1.538 (2)
Co—O1	2.0574 (12)	C6—H6A	0.9700
Co—O5	2.0956 (14)	C6—H6B	0.9700
Co—O5i	2.0956 (14)	C7—C8	1.522 (3)
Co—O4ii	2.1061 (12)	C7—H7A	0.9700
Co—O4iii	2.1061 (12)	C7—H7B	0.9700
C1—C12	1.511 (2)	C8—C9	1.532 (2)
C1—C9	1.533 (2)	C8—C10	1.534 (2)
C1—C6	1.535 (2)	C8—H8A	0.9800
C1—C2	1.540 (2)	C9—H9A	0.9700
C2—C3	1.525 (2)	C9—H9B	0.9700
C2—H2A	0.9700	C10—H10A	0.9700
C2—H2B	0.9700	C10—H10B	0.9700
C3—C7	1.516 (3)	C11—O2	1.237 (2)
C3—C4	1.533 (2)	C11—O1	1.2823 (19)
C3—H3A	0.9800	C12—O4	1.212 (2)
C4—C5	1.532 (2)	C12—O3	1.316 (2)
C4—H4A	0.9700	O3—H1	0.8083
C4—H4B	0.9700	O4—Coiv	2.1061 (12)
C5—C11	1.530 (2)	O5—H2	0.8045
C5—C6	1.534 (2)	O5—H3	0.8128
O1i—Co—O1	180.00 (6)	C6—C5—C10	109.03 (13)
O1i—Co—O5	91.39 (5)	C5—C6—C1	110.11 (13)
O1—Co—O5	88.61 (5)	C5—C6—H6A	109.6
O1i—Co—O5i	88.61 (5)	C1—C6—H6A	109.6
O1—Co—O5i	91.39 (5)	C5—C6—H6B	109.6
O5—Co—O5i	180.00 (6)	C1—C6—H6B	109.6
O1i—Co—O4ii	90.51 (5)	H6A—C6—H6B	108.2
O1—Co—O4ii	89.49 (5)	C3—C7—C8	109.63 (14)
O5—Co—O4ii	88.49 (5)	C3—C7—H7A	109.7
O5i—Co—O4ii	91.51 (5)	C8—C7—H7A	109.7
O1i—Co—O4iii	89.49 (5)	C3—C7—H7B	109.7
O1—Co—O4iii	90.51 (5)	C8—C7—H7B	109.7
O5—Co—O4iii	91.51 (5)	H7A—C7—H7B	108.2
O5i—Co—O4iii	88.49 (5)	C7—C8—C9	109.50 (15)
O4ii—Co—O4iii	180.00 (5)	C7—C8—C10	109.98 (15)
C12—C1—C9	112.81 (14)	C9—C8—C10	109.04 (14)
C12—C1—C6	109.83 (13)	C7—C8—H8A	109.4
C9—C1—C6	108.93 (14)	C9—C8—H8A	109.4
C12—C1—C2	106.41 (13)	C10—C8—H8A	109.4
C9—C1—C2	109.37 (14)	C8—C9—C1	109.59 (13)
C6—C1—C2	109.42 (14)	C8—C9—H9A	109.8
C3—C2—C1	109.17 (13)	C1—C9—H9A	109.8
C3—C2—H2A	109.8	C8—C9—H9B	109.8
C1—C2—H2A	109.8	C1—C9—H9B	109.8
C3—C2—H2B	109.8	H9A—C9—H9B	108.2
C1—C2—H2B	109.8	C8—C10—C5	109.71 (13)
H2A—C2—H2B	108.3	C8—C10—H10A	109.7
C7—C3—C2	109.76 (15)	C5—C10—H10A	109.7
C7—C3—C4	109.50 (15)	C8—C10—H10B	109.7
C2—C3—C4	109.95 (15)	C5—C10—H10B	109.7
C7—C3—H3A	109.2	H10A—C10—H10B	108.2
C2—C3—H3A	109.2	O2—C11—O1	122.85 (15)
C4—C3—H3A	109.2	O2—C11—C5	120.66 (14)
C5—C4—C3	109.93 (13)	O1—C11—C5	116.47 (14)
C5—C4—H4A	109.7	C11—O1—Co	125.90 (11)
C3—C4—H4A	109.7	O4—C12—O3	122.98 (16)
C5—C4—H4B	109.7	O4—C12—C1	122.33 (15)
C3—C4—H4B	109.7	O3—C12—C1	114.61 (15)
H4A—C4—H4B	108.2	C12—O3—H1	111.4
C11—C5—C4	111.41 (13)	C12—O4—Coiv	131.58 (11)
C11—C5—C6	109.66 (13)	Co—O5—H2	108.0
C4—C5—C6	109.40 (13)	Co—O5—H3	115.6
C11—C5—C10	108.90 (13)	H2—O5—H3	102.6
C4—C5—C10	108.42 (13)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H1···O1iv	0.81	1.82	2.6058 (19)	166
O5—H2···O2	0.80	2.07	2.7762 (18)	147
O5—H3···O2v	0.81	2.02	2.8334 (18)	175

Table 1

Selected bond lengths (Å)

Co—O1	2.0574 (12)
Co—O5	2.0956 (14)
Co—O4i	2.1061 (12)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H1⋯O1ii	0.81	1.82	2.6058 (19)	166
O5—H2⋯O2	0.80	2.07	2.7762 (18)	147
O5—H3⋯O2iii	0.81	2.02	2.8334 (18)	175

Symmetry codes: (ii) ; (iii) .