Di­aqua­diformatodi­pyridine­cobalt(II)

The Co^II atom in the title complex, [Co(CHO₂)₂(C₅H₅N)₂(H₂O)₂], has an octahedral coordination geometry involving two O atoms of formate ligands, two pyridine N atoms and two water mol­ecules. The Co atom lies on an inversion center. A supramolecular three-dimensional network structure is constructed by hydrogen bonds and π–π stacking interactions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.045
• wR factor = 0.128
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

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Alert level C
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

   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
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
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   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); 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.

Diaquadiformatodipyridinecobalt(II)

Crystal data

[Co(CHO2)2(C5H5N)2(H2O)2]	F(000) = 708
Mr = 343.20	Dx = 1.590 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 4837 reflections
a = 16.564 (6) Å	θ = 3.2–27.5°
b = 6.300 (2) Å	µ = 1.23 mm^−1
c = 14.597 (6) Å	T = 293 K
β = 109.73 (2)°	Prism, pink
V = 1433.7 (9) Å^3	0.45 × 0.36 × 0.22 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	1641 independent reflections
Radiation source: fine-focus sealed tube	1488 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.042
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.2°
ω scans	h = −21→21
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −7→8
Tmin = 0.602, Tmax = 0.766	l = −18→18
5339 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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.128	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0875P)^2 + 0.7449P] where P = (Fo^2 + 2Fc^2)/3
1641 reflections	(Δ/σ)max < 0.001
103 parameters	Δρmax = 0.87 e Å^−3
3 restraints	Δρmin = −0.54 e Å^−3

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

	x	y	z	Uiso*/Ueq
Co1	0.2500	0.7500	0.5000	0.0298 (2)
N1	0.3844 (1)	0.6701 (3)	0.5606 (1)	0.0359 (4)
O1	0.2671 (1)	1.0300 (2)	0.5800 (1)	0.0403 (4)
O2	0.2968 (2)	1.2093 (3)	0.7187 (1)	0.0489 (5)
O1W	0.2211 (1)	0.5685 (3)	0.6092 (1)	0.0405 (4)
C1	0.4115 (2)	0.4726 (4)	0.5866 (2)	0.0433 (5)
C2	0.4970 (2)	0.4219 (5)	0.6294 (2)	0.0524 (6)
C3	0.5576 (2)	0.5792 (5)	0.6444 (2)	0.0571 (7)
C4	0.5305 (2)	0.7808 (5)	0.6160 (3)	0.0537 (8)
C5	0.4437 (2)	0.8220 (4)	0.5749 (2)	0.0440 (5)
C6	0.2951 (2)	1.0450 (4)	0.6697 (2)	0.0380 (5)
H1	0.3710	0.3646	0.5754	0.052*
H2	0.5134	0.2828	0.6479	0.063*
H3	0.6157	0.5489	0.6733	0.068*
H4	0.5702	0.8899	0.6242	0.064*
H5	0.4260	0.9604	0.5565	0.053*
H6	0.3172	0.9220	0.7042	0.046*
H1W1	0.245 (2)	0.451 (3)	0.632 (2)	0.061*
H1W2	0.209 (2)	0.633 (4)	0.655 (2)	0.061*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0336 (3)	0.0282 (3)	0.0272 (3)	−0.0006 (1)	0.0098 (2)	−0.0005 (1)
N1	0.0340 (9)	0.036 (1)	0.0372 (9)	−0.0006 (8)	0.0116 (8)	0.0010 (8)
O1	0.0528 (9)	0.0330 (8)	0.0322 (7)	0.0015 (7)	0.0104 (7)	−0.0017 (6)
O2	0.072 (1)	0.0381 (8)	0.038 (1)	−0.0028 (9)	0.0209 (9)	−0.0069 (7)
O1W	0.0530 (9)	0.0340 (8)	0.0380 (8)	0.0040 (7)	0.0201 (7)	0.0057 (6)
C1	0.044 (1)	0.038 (1)	0.047 (1)	0.002 (1)	0.014 (1)	0.003 (1)
C2	0.051 (1)	0.046 (1)	0.055 (1)	0.012 (1)	0.011 (1)	0.007 (1)
C3	0.039 (1)	0.069 (2)	0.058 (2)	0.008 (1)	0.009 (1)	0.000 (1)
C4	0.037 (1)	0.058 (2)	0.061 (2)	−0.009 (1)	0.010 (1)	−0.002 (1)
C5	0.039 (1)	0.038 (1)	0.051 (1)	−0.003 (1)	0.010 (1)	0.000 (1)
C6	0.047 (1)	0.031 (1)	0.037 (1)	−0.0032 (9)	0.0154 (9)	−0.0025 (8)

Geometric parameters (Å, º)

Co1—N1	2.159 (2)	O1W—H1W2	0.86 (3)
Co1—O1	2.081 (2)	C1—C2	1.378 (4)
Co1—O1W	2.143 (2)	C1—H1	0.9300
O1—C6	1.236 (3)	C2—C3	1.375 (4)
O2—C6	1.253 (3)	C2—H2	0.9300
Co1—N1^i	2.159 (2)	C3—C4	1.364 (4)
Co1—O1^i	2.081 (2)	C3—H3	0.9300
Co1—O1W^i	2.143 (2)	C4—C5	1.383 (4)
N1—C1	1.334 (3)	C4—H4	0.9300
N1—C5	1.337 (3)	C5—H5	0.9300
O1W—H1W1	0.86 (3)	C6—H6	0.9300
N1—Co1—N1^i	180.0	O1—C6—H6	116.7
O1—Co1—N1	92.37 (7)	O2—C6—H6	116.7
O1^i—Co1—N1	87.63 (7)	O1W^i—Co1—N1^i	91.68 (7)
O1^i—Co1—O1	180.0	O1W—Co1—N1^i	88.32 (7)
O1^i—Co1—O1W	86.70 (7)	C1—N1—Co1	122.4 (2)
O1—Co1—O1W	93.30 (7)	C1—N1—C5	117.6 (2)
O1W—Co1—N1	91.68 (7)	C1—C2—H2	120.4
O1W^i—Co1—N1	88.32 (7)	C2—C1—H1	118.6
O1W^i—Co1—O1W	180.0	C2—C3—H3	120.9
O1—C6—O2	126.6 (2)	C3—C2—C1	119.3 (3)
O1^i—Co1—N1^i	92.37 (7)	C3—C2—H2	120.4
O1—Co1—N1^i	87.63 (7)	C3—C4—C5	119.6 (3)
O1^i—Co1—O1W^i	93.30 (7)	C3—C4—H4	120.2
O1—Co1—O1W^i	86.70 (7)	C4—C3—C2	118.3 (2)
Co1—O1W—H1W2	120 (2)	C4—C3—H3	120.9
Co1—O1W—H1W1	124 (2)	C4—C5—H5	118.8
N1—C1—C2	122.8 (2)	C5—N1—Co1	120.0 (2)
N1—C1—H1	118.6	C5—C4—H4	120.2
N1—C5—C4	122.4 (3)	C6—O1—Co1	126.2 (2)
N1—C5—H5	118.8	H1W2—O1W—H1W1	108 (2)
Co1—N1—C1—C2	−177.0 (2)	O1W—Co1—N1—C1	46.0 (2)
Co1—N1—C5—C4	178.1 (2)	O1W^i—Co1—N1—C5	47.2 (2)
Co1—O1—C6—O2	−171.5 (2)	O1W—Co1—N1—C5	−132.8 (2)
N1—Co1—O1—C6	−59.7 (2)	O1W^i—Co1—O1—C6	−147.9 (2)
N1^i—Co1—O1—C6	120.3 (2)	O1W—Co1—O1—C6	32.1 (2)
N1—C1—C2—C3	−1.4 (4)	C1—N1—C5—C4	−0.7 (4)
O1^i—Co1—N1—C1	−40.7 (2)	C1—C2—C3—C4	−0.1 (4)
O1—Co1—N1—C1	139.3 (2)	C2—C3—C4—C5	1.1 (5)
O1^i—Co1—N1—C5	140.6 (2)	C3—C4—C5—N1	−0.8 (5)
O1—Co1—N1—C5	−39.5 (2)	C5—N1—C1—C2	1.8 (4)
O1W^i—Co1—N1—C1	−134.1 (2)

Symmetry code: (i) −x+1/2, −y+3/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O2^ii	0.86 (3)	1.98 (3)	2.810 (3)	163 (3)
O1W—H1W2···O2^iii	0.86 (3)	1.95 (3)	2.773 (3)	163 (3)

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