catena-Poly­[[[di­aqua­cobalt(II)]-μ-tartrato-κ⁴O,O′:O′′,O′′′] monohydrate]

In the title Co^II polymeric complex bridged by tartrate dianions, {[Co(C₄H₄O₆)(H₂O)₂]·H₂O}_n, the Co^II atom is coordinated by two tartrate dianions and two water mol­ecules to give a distorted octahedral geometry. The hydroxyl O atom and one O atom of each carboxyl group chelate to the Co^II atom, but the other O atom of this carboxyl group is uncoordinated. The polymeric chains are linked to each other via hydrogen bonds to form cavities which are filled with solvent water molecules.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.030
• wR factor = 0.074
• Data-to-parameter ratio = 15.3

checkCIF/PLATON results

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Alert level C
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1B    ..  H8A     ..       2.11 Ang.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and XP (Siemens, 1994); software used to prepare material for publication: WinGX (Farrugia, 1999).

catena-Poly[[[diaquacobalt(II)]-µ-tartarato-κ⁴O,O':O'',O'''] monohydrate]

Crystal data

[Co(C4H4O6)(H2O)2]·H2O	F(000) = 1064
Mr = 261.05	Dx = 2.044 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 12622 reflections
a = 10.0472 (4) Å	θ = 3.0–26.0°
b = 11.3090 (5) Å	µ = 2.05 mm^−1
c = 14.9321 (5) Å	T = 295 K
V = 1696.64 (12) Å^3	Prism, red
Z = 8	0.32 × 0.18 × 0.10 mm

Data collection

Rigaku R-AXIS RAPID diffractometer	1947 independent reflections
Radiation source: fine-focus sealed tube	1766 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
Detector resolution: 10.00 pixels mm^-1	θmax = 27.5°, θmin = 2.7°
ω scans	h = −11→13
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −14→14
Tmin = 0.514, Tmax = 0.812	l = −19→19
14995 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.074	H-atom parameters constrained
S = 1.14	w = 1/[σ^2(Fo^2) + (0.0333P)^2 + 1.8309P] where P = (Fo^2 + 2Fc^2)/3
1947 reflections	(Δ/σ)max = 0.001
127 parameters	Δρmax = 0.42 e Å^−3
0 restraints	Δρmin = −0.52 e Å^−3

Special details

Experimental. The C, H and N content analysis of the crystalline sample was carried out on a Carlo-Erba 1160 instrument.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co	0.14327 (3)	0.34301 (2)	0.612022 (19)	0.01844 (10)
O1	0.33163 (15)	0.26714 (14)	0.58471 (10)	0.0236 (3)
O2	0.51179 (15)	0.18595 (15)	0.64565 (10)	0.0235 (3)
O3	0.18320 (15)	0.22823 (14)	0.72076 (10)	0.0227 (3)
H3A	0.1337	0.2130	0.7626	0.060*
O4	0.25331 (14)	−0.00534 (13)	0.65798 (10)	0.0203 (3)
H4A	0.1666	−0.0035	0.6618	0.060*
O5	0.48856 (15)	−0.08290 (14)	0.70184 (11)	0.0236 (3)
O6	0.49597 (15)	0.01870 (14)	0.82963 (10)	0.0243 (3)
O7	0.01426 (19)	0.21180 (15)	0.56158 (12)	0.0346 (4)
H7A	0.0001	0.1535	0.5941	0.060*
H7B	−0.0407	0.2180	0.5175	0.060*
O8	0.1351 (2)	0.41923 (19)	0.49124 (13)	0.0492 (6)
H8A	0.1825	0.4708	0.4655	0.060*
H8B	0.0965	0.3958	0.4421	0.060*
C1	0.3916 (2)	0.21470 (17)	0.64735 (14)	0.0170 (4)
C2	0.3123 (2)	0.18003 (18)	0.73065 (13)	0.0168 (4)
H2	0.3549	0.2129	0.7842	0.020*
C3	0.3049 (2)	0.04408 (17)	0.73822 (13)	0.0169 (4)
H3	0.2449	0.0238	0.7876	0.020*
C4	0.44127 (19)	−0.01056 (17)	0.75708 (14)	0.0177 (4)
O1W	0.2695 (3)	0.6095 (2)	0.43282 (17)	0.0684 (8)
H1A	0.3415	0.6408	0.4396	0.060*
H1B	0.2308	0.6509	0.4817	0.060*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.01838 (16)	0.01741 (16)	0.01953 (16)	0.00095 (11)	−0.00219 (11)	−0.00034 (10)
O1	0.0241 (8)	0.0267 (8)	0.0200 (7)	0.0048 (6)	0.0031 (6)	0.0047 (6)
O2	0.0161 (7)	0.0323 (8)	0.0221 (7)	0.0028 (6)	0.0032 (6)	−0.0017 (7)
O3	0.0187 (7)	0.0248 (8)	0.0247 (8)	0.0094 (6)	0.0065 (6)	0.0070 (6)
O4	0.0150 (6)	0.0210 (7)	0.0247 (7)	0.0014 (6)	−0.0026 (6)	−0.0055 (6)
O5	0.0166 (7)	0.0202 (7)	0.0340 (9)	0.0021 (6)	−0.0006 (6)	−0.0055 (6)
O6	0.0199 (7)	0.0268 (8)	0.0262 (8)	0.0028 (6)	−0.0048 (6)	−0.0022 (7)
O7	0.0439 (10)	0.0292 (9)	0.0306 (9)	−0.0128 (8)	−0.0173 (8)	0.0083 (7)
O8	0.0726 (15)	0.0459 (12)	0.0292 (9)	−0.0290 (11)	−0.0246 (10)	0.0141 (9)
C1	0.0191 (10)	0.0134 (9)	0.0186 (9)	−0.0014 (8)	0.0022 (8)	−0.0032 (7)
C2	0.0157 (9)	0.0166 (9)	0.0180 (9)	0.0026 (8)	0.0017 (8)	−0.0004 (7)
C3	0.0154 (9)	0.0178 (9)	0.0175 (9)	0.0006 (8)	0.0015 (8)	0.0007 (8)
C4	0.0145 (9)	0.0143 (9)	0.0243 (10)	−0.0016 (8)	0.0004 (8)	0.0028 (8)
O1W	0.0770 (18)	0.0701 (16)	0.0582 (15)	−0.0330 (15)	0.0254 (13)	−0.0259 (13)

Geometric parameters (Å, º)

Co—O1	2.1176 (16)	O6—C4	1.259 (3)
Co—O3	2.1171 (15)	O7—H7A	0.8316
Co—O4^i	2.1195 (15)	O7—H7B	0.8621
Co—O5^i	2.0628 (16)	O8—H8A	0.8450
Co—O7	2.1093 (17)	O8—H8B	0.8712
Co—O8	2.0007 (19)	C1—C2	1.528 (3)
O1—C1	1.261 (3)	C2—C3	1.543 (3)
O2—C1	1.251 (3)	C2—H2	0.9800
O3—C2	1.415 (2)	C3—C4	1.529 (3)
O3—H3A	0.8164	C3—H3	0.9800
O4—C3	1.420 (2)	O1W—H1A	0.8108
O4—H4A	0.8737	O1W—H1B	0.9506
O5—C4	1.255 (3)
O8—Co—O5^i	112.64 (9)	Co—O7—H7B	127.6
O8—Co—O7	87.48 (7)	H7A—O7—H7B	113.6
O5^i—Co—O7	97.08 (7)	Co—O8—H8A	133.2
O8—Co—O3	164.43 (8)	Co—O8—H8B	130.3
O5^i—Co—O3	82.65 (6)	H8A—O8—H8B	94.5
O7—Co—O3	87.65 (7)	O2—C1—O1	124.7 (2)
O8—Co—O1	92.15 (8)	O2—C1—C2	116.96 (18)
O5^i—Co—O1	149.73 (6)	O1—C1—C2	118.36 (18)
O7—Co—O1	101.27 (7)	O3—C2—C1	107.12 (16)
O3—Co—O1	74.33 (6)	O3—C2—C3	110.31 (17)
O8—Co—O4^i	87.90 (7)	C1—C2—C3	109.89 (16)
O5^i—Co—O4^i	77.03 (6)	O3—C2—H2	109.8
O7—Co—O4^i	170.45 (7)	C1—C2—H2	109.8
O3—Co—O4^i	98.91 (6)	C3—C2—H2	109.8
O1—Co—O4^i	87.25 (6)	O4—C3—C4	108.86 (16)
C1—O1—Co	118.36 (13)	O4—C3—C2	110.36 (16)
C2—O3—Co	119.34 (12)	C4—C3—C2	111.88 (17)
C2—O3—H3A	113.4	O4—C3—H3	108.6
Co—O3—H3A	126.9	C4—C3—H3	108.6
C3—O4—Co^ii	114.38 (12)	C2—C3—H3	108.6
C3—O4—H4A	107.4	O5—C4—O6	124.86 (19)
Co^ii—O4—H4A	121.9	O5—C4—C3	118.78 (18)
C4—O5—Co^ii	116.68 (13)	O6—C4—C3	116.32 (18)
Co—O7—H7A	117.1	H1A—O1W—H1B	93.2
O8—Co—O1—C1	173.14 (16)	O1—C1—C2—O3	−5.7 (2)
O5^i—Co—O1—C1	27.2 (2)	O2—C1—C2—C3	−64.2 (2)
O7—Co—O1—C1	−99.00 (16)	O1—C1—C2—C3	114.1 (2)
O3—Co—O1—C1	−14.70 (15)	Co^ii—O4—C3—C4	12.93 (19)
O4^i—Co—O1—C1	85.35 (16)	Co^ii—O4—C3—C2	136.08 (13)
O8—Co—O3—C2	41.8 (3)	O3—C2—C3—O4	63.5 (2)
O5^i—Co—O3—C2	−148.87 (15)	C1—C2—C3—O4	−54.4 (2)
O7—Co—O3—C2	113.68 (15)	O3—C2—C3—C4	−175.09 (16)
O1—Co—O3—C2	11.28 (14)	C1—C2—C3—C4	67.0 (2)
O4^i—Co—O3—C2	−73.30 (15)	Co^ii—O5—C4—O6	160.20 (16)
Co—O1—C1—O2	−165.87 (16)	Co^ii—O5—C4—C3	−17.4 (2)
Co—O1—C1—C2	16.0 (2)	O4—C3—C4—O5	2.5 (2)
Co—O3—C2—C1	−7.0 (2)	C2—C3—C4—O5	−119.7 (2)
Co—O3—C2—C3	−126.62 (14)	O4—C3—C4—O6	−175.34 (17)
O2—C1—C2—O3	175.97 (18)	C2—C3—C4—O6	62.4 (2)

Symmetry codes: (i) −x+1/2, y+1/2, z; (ii) −x+1/2, y−1/2, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O7^i	0.81	2.46	3.123 (3)	139
O1W—H1B···O1^i	0.95	2.12	3.059 (3)	170
O3—H3A···O2^iii	0.82	1.86	2.678 (2)	176
O4—H4A···O6^iii	0.87	1.74	2.606 (2)	173
O7—H7A···O6^iii	0.83	1.90	2.728 (2)	171
O7—H7B···O1^iv	0.86	2.00	2.863 (2)	180
O8—H8A···O1W	0.85	1.86	2.686 (3)	165
O8—H8B···O2^iv	0.87	1.82	2.670 (3)	166

Symmetry codes: (i) −x+1/2, y+1/2, z; (iii) x−1/2, y, −z+3/2; (iv) x−1/2, −y+1/2, −z+1.