Cobalt(II) formate hydroxide

The title compound, poly[μ₃-formato-μ₃-hydroxo-cobalt(II)], [Co(CHO₂)(OH)]_n, adopts a polymeric three-dimensional network structure arising from the μ₃-bridging mode of both the formate and the hydroxide. The Co atom lies in a fac octa­hedron of six O atoms, three of which belong to three different formates and the other three to different hydroxides.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](O-C) = 0.005 Å
• R factor = 0.031
• wR factor = 0.077
• Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          1
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  O1      ..       2.76 Ang.
PLAT482_ALERT_4_C Small D-H..A Angle Rep for O3     ..  O1      ..      91.00 Deg.
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.850(10) ......       4.00 su-Rat
              O3   -H3      1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.850(10) ......       4.00 su-Rat
              O3   -H3      1.555   1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.25 Ratio

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

poly[µ₃-formato-µ₃-hydroxo-cobalt(II)]

Crystal data

[Co(CHO2)(OH)]	Dx = 2.616 Mg m^−3
Mr = 120.96	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3	Cell parameters from 1480 reflections
Hall symbol: -R 3	θ = 2.7–28.0°
a = 11.698 (1) Å	µ = 5.37 mm^−1
c = 11.661 (1) Å	T = 295 K
V = 1381.9 (2) Å^3	Block, red
Z = 18	0.16 × 0.11 × 0.09 mm
F(000) = 1062

Data collection

Bruker APEX area-detector diffractometer	698 independent reflections
Radiation source: fine-focus sealed tube	667 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
φ and ω scans	θmax = 27.5°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −15→7
Tmin = 0.501, Tmax = 0.644	k = −15→14
2498 measured reflections	l = −13→14

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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.077	All H-atom parameters refined
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0393P)^2 + 11.747P] where P = (Fo^2 + 2Fc^2)/3
698 reflections	(Δ/σ)max = 0.001
54 parameters	Δρmax = 0.62 e Å^−3
2 restraints	Δρmin = −0.50 e Å^−3

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

	x	y	z	Uiso*/Ueq
Co1	0.60832 (4)	0.12202 (4)	0.41991 (3)	0.0130 (2)
O1	0.5722 (2)	0.0647 (2)	0.5948 (2)	0.0185 (5)
O2	0.6642 (3)	0.0312 (2)	0.7497 (2)	0.0236 (6)
O3	0.4928 (2)	0.2077 (2)	0.4249 (2)	0.0135 (5)
C1	0.6590 (4)	0.1012 (4)	0.6725 (3)	0.0225 (7)
H1	0.720 (4)	0.194 (1)	0.676 (5)	0.05 (2)*
H3	0.433 (4)	0.163 (4)	0.473 (3)	0.04 (2)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0126 (2)	0.0129 (3)	0.0130 (3)	0.0061 (2)	0.0006 (2)	0.0022 (2)
O1	0.018 (1)	0.019 (1)	0.016 (1)	0.007 (1)	0.000 (1)	0.005 (1)
O2	0.023 (1)	0.020 (1)	0.025 (1)	0.008 (1)	−0.009 (1)	0.002 (1)
O3	0.014 (1)	0.014 (1)	0.013 (1)	0.008 (1)	0.003 (1)	0.001 (1)
C1	0.022 (2)	0.016 (2)	0.026 (2)	0.007 (1)	−0.003 (1)	0.000 (1)

Geometric parameters (Å, º)

Co1—O1	2.122 (2)	Co1—Co1^v	2.9942 (6)
Co1—O1^i	2.156 (2)	Co1—Co1^iv	2.9943 (6)
Co1—O2^ii	2.149 (2)	O1—C1	1.264 (4)
Co1—O3	2.047 (2)	O2—C1	1.240 (4)
Co1—O3^iii	2.042 (2)	O3—H3	0.85 (1)
Co1—O3^iv	2.114 (2)	C1—H1	0.95 (1)
O1—Co1—O1^i	79.5 (1)	O3^iii—Co1—O3^iv	84.9 (1)
O1—Co1—O2^ii	84.2 (1)	C1—O1—Co1	125.6 (2)
O1—Co1—O3	92.9 (1)	C1—O1—Co1^i	127.8 (2)
O1—Co1—O3^iii	102.6 (1)	Co1—O1—Co1^i	100.5 (1)
O1—Co1—O3^iv	172.5 (1)	C1—O2—Co1^vi	123.8 (2)
O1^i—Co1—O2^ii	83.9 (1)	Co1^vii—O3—Co1	139.0 (1)
O1^i—Co1—O3	86.9 (1)	Co1^vii—O3—Co1^v	92.2 (1)
O1^i—Co1—O3^iii	171.8 (1)	Co1—O3—Co1^v	92.0 (1)
O1^i—Co1—O3^iv	93.3 (1)	O2—C1—O1	126.4 (3)
O2^ii—Co1—O3	170.8 (1)	Co1^vii—O3—H3	107 (3)
O2^ii—Co1—O3^iii	88.4 (1)	Co1—O3—H3	105 (3)
O2^ii—Co1—O3^iv	97.0 (1)	Co1^v—O3—H3	121 (4)
O3—Co1—O3^iii	100.8 (1)	O2—C1—H1	118 (3)
O3—Co1—O3^iv	84.8 (1)	O1—C1—H1	115 (3)
O3^iii—Co1—O1—C1	−17.7 (3)	O1—Co1—O3—Co1^vii	109.8 (2)
O3—Co1—O1—C1	−119.5 (3)	O1^i—Co1—O3—Co1^vii	−171.0 (2)
O2^ii—Co1—O1—C1	69.3 (3)	O3^iii—Co1—O3—Co1^v	102.0 (1)
O1^i—Co1—O1—C1	154.2 (3)	O3^iv—Co1—O3—Co1^v	18.3 (1)
O3^iii—Co1—O1—Co1^i	−171.9 (1)	O1—Co1—O3—Co1^v	−154.6 (1)
O3—Co1—O1—Co1^i	86.3 (1)	O1^i—Co1—O3—Co1^v	−75.3 (1)
O2^ii—Co1—O1—Co1^i	−84.9 (1)	Co1^vi—O2—C1—O1	11.4 (5)
O3^iii—Co1—O3—Co1^vii	6.4 (2)	Co1—O1—C1—O2	−138.9 (3)
O3^iv—Co1—O3—Co1^vii	−77.4 (2)	Co1^i—O1—C1—O2	8.2 (6)

Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+y+4/3, −x+2/3, z−1/3; (iii) −y+1, x−y, z; (iv) x−y+1/3, x−1/3, −z+2/3; (v) y+1/3, −x+y+2/3, −z+2/3; (vi) −y+2/3, x−y−2/3, z+1/3; (vii) −x+y+1, −x+1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O1^i	0.85 (1)	2.76 (5)	2.892 (3)	91 (4)

Symmetry code: (i) −x+1, −y, −z+1.