Hexakis(imidazole-κN³)cobalt(II) diformate

In the title compound, [Co(C₃H₄N₂)₆](HCO₂)₂, the Co^II atom lies on an inversion centre and is coordinated by six N atoms of the imidazole ligands in a distorted octa­hedral geometry. The complex cations and formate anions are connected via N—H...O hydrogen bonds, forming a two-dimensional layer structure parallel to (010).

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.040
• wR factor = 0.101
• Data-to-parameter ratio = 16.8

checkCIF/PLATON results

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Computing details

Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Hexakis(imidazole-κN³)cobalt(II) diformate

Crystal data

[Co(C3H4N2)6](HCO2)2	F(000) = 578
Mr = 557.46	Dx = 1.477 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -p 2ybc	Cell parameters from 25 reflections
a = 8.9020 (18) Å	θ = 5–12.5°
b = 16.916 (3) Å	µ = 0.74 mm^−1
c = 8.3250 (17) Å	T = 296 K
β = 91.72 (3)°	Block, red
V = 1253.1 (4) Å^3	0.47 × 0.27 × 0.24 mm
Z = 2

Data collection

Bruker P4 diffractometer	2221 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.030
Graphite monochromator	θmax = 27.5°, θmin = 2.3°
θ/2θ scans	h = −11→11
Absorption correction: multi-scan (XSCANS; Siemens, 1996)	k = −1→21
Tmin = 0.785, Tmax = 0.840	l = −10→1
3663 measured reflections	3 standard reflections every 97 reflections
2864 independent reflections	intensity decay: none

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.101	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0499P)^2 + 0.3438P] where P = (Fo^2 + 2Fc^2)/3
2864 reflections	(Δ/σ)max < 0.001
170 parameters	Δρmax = 0.35 e Å^−3
0 restraints	Δρmin = −0.67 e Å^−3

Special details

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	0.0000	0.0000	0.5000	0.02514 (13)
N1	0.2039 (2)	0.01593 (11)	0.6509 (2)	0.0322 (4)
N2	0.3615 (2)	0.07849 (12)	0.8142 (2)	0.0393 (5)
H2A	0.3967	0.1132	0.8809	0.047*
C1	0.2231 (3)	0.07596 (14)	0.7516 (3)	0.0357 (5)
H1A	0.1482	0.1121	0.7755	0.043*
C2	0.4378 (3)	0.01605 (16)	0.7535 (3)	0.0463 (6)
H2B	0.5373	0.0024	0.7763	0.056*
C3	0.3405 (3)	−0.02198 (15)	0.6539 (3)	0.0405 (6)
H3A	0.3624	−0.0672	0.5957	0.049*
N3	0.0489 (2)	0.11579 (11)	0.3909 (2)	0.0327 (4)
N4	0.1923 (2)	0.18372 (12)	0.2306 (3)	0.0452 (5)
H4A	0.2715	0.2010	0.1855	0.054*
C4	0.1880 (3)	0.13075 (14)	0.3490 (3)	0.0384 (5)
H4B	0.2727	0.1072	0.3963	0.046*
C5	0.0476 (3)	0.20539 (16)	0.1944 (3)	0.0498 (6)
H5A	0.0153	0.2417	0.1170	0.060*
C6	−0.0391 (3)	0.16337 (14)	0.2936 (3)	0.0405 (5)
H6A	−0.1433	0.1663	0.2956	0.049*
N5	−0.12284 (19)	0.05287 (10)	0.6887 (2)	0.0293 (4)
N6	−0.2455 (2)	0.13749 (12)	0.8355 (2)	0.0381 (4)
H6B	−0.2947	0.1791	0.8617	0.046*
C7	−0.1936 (2)	0.12127 (13)	0.6902 (3)	0.0320 (5)
H7A	−0.2058	0.1542	0.6013	0.038*
C8	−0.2068 (3)	0.07670 (15)	0.9337 (3)	0.0415 (6)
H8A	−0.2283	0.0718	1.0419	0.050*
C9	−0.1307 (3)	0.02457 (15)	0.8440 (3)	0.0362 (5)
H9A	−0.0900	−0.0229	0.8809	0.043*
O1	0.6161 (2)	0.27032 (11)	0.9421 (2)	0.0573 (5)
O2	0.4252 (2)	0.20019 (12)	1.0294 (2)	0.0541 (5)
C10	0.5062 (3)	0.25934 (15)	1.0245 (3)	0.0434 (6)
H10	0.4806	0.3008	1.0917	0.052*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.0250 (2)	0.0296 (2)	0.02090 (19)	0.00098 (16)	0.00261 (13)	−0.00153 (16)
N1	0.0292 (9)	0.0395 (11)	0.0281 (9)	−0.0017 (7)	0.0006 (7)	−0.0019 (7)
N2	0.0364 (10)	0.0482 (12)	0.0332 (10)	−0.0127 (9)	−0.0027 (8)	−0.0054 (9)
C1	0.0351 (12)	0.0376 (12)	0.0342 (11)	−0.0019 (9)	−0.0008 (9)	−0.0016 (10)
C2	0.0277 (11)	0.0642 (18)	0.0468 (14)	−0.0003 (11)	−0.0027 (10)	−0.0075 (12)
C3	0.0321 (11)	0.0488 (14)	0.0408 (13)	0.0018 (10)	0.0021 (10)	−0.0110 (11)
N3	0.0336 (9)	0.0352 (10)	0.0297 (9)	−0.0012 (8)	0.0064 (7)	−0.0002 (8)
N4	0.0499 (12)	0.0440 (12)	0.0427 (12)	−0.0112 (9)	0.0169 (10)	0.0030 (9)
C4	0.0358 (12)	0.0396 (12)	0.0399 (13)	−0.0047 (10)	0.0051 (10)	0.0013 (10)
C5	0.0583 (16)	0.0438 (14)	0.0477 (15)	0.0026 (12)	0.0077 (12)	0.0145 (12)
C6	0.0386 (12)	0.0410 (13)	0.0420 (13)	0.0044 (10)	0.0065 (10)	0.0036 (11)
N5	0.0286 (9)	0.0373 (10)	0.0222 (8)	0.0017 (7)	0.0015 (7)	−0.0013 (7)
N6	0.0365 (10)	0.0415 (11)	0.0370 (10)	0.0011 (8)	0.0099 (8)	−0.0132 (9)
C7	0.0326 (11)	0.0363 (12)	0.0272 (10)	0.0001 (9)	0.0035 (8)	−0.0024 (9)
C8	0.0477 (13)	0.0548 (15)	0.0222 (10)	−0.0081 (11)	0.0046 (9)	−0.0062 (10)
C9	0.0399 (12)	0.0460 (13)	0.0223 (10)	0.0013 (10)	−0.0014 (9)	0.0022 (9)
O1	0.0547 (11)	0.0483 (11)	0.0704 (13)	−0.0125 (9)	0.0287 (10)	−0.0206 (10)
O2	0.0530 (11)	0.0595 (12)	0.0507 (11)	−0.0207 (9)	0.0182 (9)	−0.0170 (9)
C10	0.0397 (13)	0.0434 (13)	0.0477 (15)	−0.0022 (11)	0.0111 (11)	−0.0184 (11)

Geometric parameters (Å, º)

Co—N5	2.1368 (17)	N4—C5	1.364 (3)
Co—N5^i	2.1368 (17)	N4—H4A	0.8600
Co—N1^i	2.1927 (19)	C4—H4B	0.9300
Co—N1	2.1927 (19)	C5—C6	1.350 (3)
Co—N3^i	2.2077 (18)	C5—H5A	0.9300
Co—N3	2.2077 (18)	C6—H6A	0.9300
N1—C1	1.325 (3)	N5—C7	1.317 (3)
N1—C3	1.375 (3)	N5—C9	1.382 (3)
N2—C1	1.324 (3)	N6—C7	1.336 (3)
N2—C2	1.361 (3)	N6—C8	1.352 (3)
N2—H2A	0.8600	N6—H6B	0.8600
C1—H1A	0.9300	C7—H7A	0.9300
C2—C3	1.344 (4)	C8—C9	1.351 (3)
C2—H2B	0.9300	C8—H8A	0.9300
C3—H3A	0.9300	C9—H9A	0.9300
N3—C4	1.322 (3)	O1—C10	1.225 (3)
N3—C6	1.371 (3)	O2—C10	1.235 (3)
N4—C4	1.333 (3)	C10—H10	0.9300
N5—Co—N5^i	180.00 (6)	C6—N3—Co	130.39 (15)
N5—Co—N1^i	92.27 (7)	C4—N4—C5	107.2 (2)
N5^i—Co—N1^i	87.73 (7)	C4—N4—H4A	126.4
N5—Co—N1	87.73 (7)	C5—N4—H4A	126.4
N5^i—Co—N1	92.27 (7)	N3—C4—N4	111.8 (2)
N1^i—Co—N1	180.0	N3—C4—H4B	124.1
N5—Co—N3^i	87.56 (7)	N4—C4—H4B	124.1
N5^i—Co—N3^i	92.44 (7)	C6—C5—N4	106.1 (2)
N1^i—Co—N3^i	87.52 (7)	C6—C5—H5A	127.0
N1—Co—N3^i	92.48 (7)	N4—C5—H5A	127.0
N5—Co—N3	92.44 (7)	C5—C6—N3	110.1 (2)
N5^i—Co—N3	87.56 (7)	C5—C6—H6A	124.9
N1^i—Co—N3	92.48 (7)	N3—C6—H6A	124.9
N1—Co—N3	87.52 (7)	C7—N5—C9	104.91 (18)
N3^i—Co—N3	180.00 (4)	C7—N5—Co	129.05 (15)
C1—N1—C3	104.40 (19)	C9—N5—Co	125.73 (15)
C1—N1—Co	123.08 (15)	C7—N6—C8	107.61 (19)
C3—N1—Co	132.05 (15)	C7—N6—H6B	126.2
C1—N2—C2	107.3 (2)	C8—N6—H6B	126.2
C1—N2—H2A	126.4	N5—C7—N6	111.6 (2)
C2—N2—H2A	126.4	N5—C7—H7A	124.2
N2—C1—N1	112.0 (2)	N6—C7—H7A	124.2
N2—C1—H1A	124.0	C9—C8—N6	106.5 (2)
N1—C1—H1A	124.0	C9—C8—H8A	126.7
C3—C2—N2	106.3 (2)	N6—C8—H8A	126.7
C3—C2—H2B	126.8	C8—C9—N5	109.4 (2)
N2—C2—H2B	126.8	C8—C9—H9A	125.3
C2—C3—N1	109.9 (2)	N5—C9—H9A	125.3
C2—C3—H3A	125.0	O1—C10—O2	128.2 (2)
N1—C3—H3A	125.0	O1—C10—H10	115.9
C4—N3—C6	104.75 (19)	O2—C10—H10	115.9
C4—N3—Co	118.45 (15)

Symmetry code: (i) −x, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2A···O2	0.86	1.93	2.776 (3)	166
N4—H4A···O2^ii	0.86	1.92	2.719 (3)	155
N6—H6B···O1^iii	0.86	1.87	2.725 (3)	172

Symmetry codes: (ii) x, y, z−1; (iii) x−1, y, z.