Bis(acetato-κO)diaqua­bis(1-methyl­imidazole-κN³)cobalt(II)

The title complex, [Co(C₂H₃O₂)₂(C₄H₆N₂)₂(H₂O)₂], contains a Co centre with a slightly distorted octa­hedral coordination geometry. It is coordinated by two N atoms of two N-methyl­imidazole ligands, two O atoms of two acetate ligands and two O atoms of water mol­ecules. The Co atom is located on a centre of inversion. The mol­ecules are linked by O—H...O hydrogen bonds between the aqua ligands and neighbouring carboxyl­ate groups. An intra­molecular hydrogen bond between the uncoordinated carboxyl­ate O atom and the water H atom is also observed.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.033
• wR factor = 0.087
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          9
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8
            N1  -CO1 -N1  -C3      3.00  0.00   2.655   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13
            N1  -CO1 -N1  -C1     16.00  0.00   2.655   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         22
            O1  -CO1 -O1  -C5      1.00  0.00   2.655   1.555   1.555   1.555

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   1 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis RED (Oxford Diffraction, 2004); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997, 2005); software used to prepare material for publication: SHELXL97.

Bis(acetato-κO)diaquabis(1-methylimidazole-κN³)cobalt(II)

Crystal data

[Co(C2H3O2)2(C4H6N2)2(H2O)2]	Z = 1
Mr = 377.27	F(000) = 197
Triclinic, P1	Dx = 1.568 Mg m^−3
a = 5.5832 (7) Å	Mo Kα radiation, λ = 0.71073 Å
b = 8.7122 (7) Å	Cell parameters from 2575 reflections
c = 8.9572 (8) Å	θ = 3.1–30.1°
α = 76.301 (7)°	µ = 1.11 mm^−1
β = 77.956 (9)°	T = 100 K
γ = 72.629 (9)°	Prism, violet
V = 399.50 (7) Å^3	0.50 × 0.28 × 0.20 mm

Data collection

Oxford Diffraction Xcalibur single-crystal X-ray Diffractometer with Sapphire CCD detector	1581 independent reflections
Radiation source: fine-focus sealed tube	1530 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.047
ω scans	θmax = 26.4°, θmin = 4.1°
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2004)	h = −6→4
Tmin = 0.586, Tmax = 0.833	k = −10→10
2608 measured reflections	l = −11→11

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)] = 0.033	Hydrogen site location: difference Fourier map
wR(F^2) = 0.087	Only H-atom coordinates refined
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0568P)^2 + 0.1552P] where P = (Fo^2 + 2Fc^2)/3
1581 reflections	(Δ/σ)max = 0.038
139 parameters	Δρmax = 0.77 e Å^−3
3 restraints	Δρmin = −0.77 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
C1	0.3414 (3)	0.3427 (2)	0.0910 (2)	0.0139 (4)
H1	0.501 (5)	0.350 (3)	0.047 (3)	0.017*
C2	0.1522 (3)	0.4508 (2)	0.1657 (2)	0.0150 (4)
H2	0.137 (4)	0.553 (3)	0.185 (3)	0.018*
C3	0.0313 (3)	0.2302 (2)	0.1750 (2)	0.0126 (4)
H3	−0.070 (4)	0.160 (3)	0.195 (3)	0.015*
C4	−0.2835 (3)	0.4448 (2)	0.3127 (2)	0.0172 (4)
H4A	−0.390 (4)	0.533 (3)	0.251 (3)	0.021*
H4B	−0.251 (4)	0.484 (3)	0.398 (3)	0.021*
H4C	−0.367 (4)	0.359 (3)	0.357 (3)	0.021*
C5	0.6298 (3)	−0.1333 (2)	0.3287 (2)	0.0126 (4)
C6	0.7972 (4)	−0.1574 (3)	0.4497 (2)	0.0191 (4)
H6A	0.717 (5)	−0.185 (3)	0.544 (3)	0.023*
H6B	0.951 (5)	−0.227 (3)	0.427 (3)	0.023*
H6C	0.838 (5)	−0.064 (3)	0.446 (3)	0.023*
Co1	0.5000	0.0000	0.0000	0.00942 (15)
N1	0.2643 (3)	0.20526 (19)	0.09630 (17)	0.0117 (3)
N2	−0.0435 (3)	0.37684 (19)	0.21929 (17)	0.0122 (3)
O1	0.7096 (2)	−0.07236 (16)	0.18866 (15)	0.0129 (3)
O2	0.4271 (2)	−0.17489 (18)	0.37142 (15)	0.0177 (3)
O3	0.2394 (2)	−0.14659 (16)	0.11993 (14)	0.0126 (3)
H3A	0.0791 (18)	−0.114 (3)	0.130 (2)	0.015*
H3B	0.280 (3)	−0.157 (3)	0.2084 (15)	0.015*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0155 (9)	0.0126 (9)	0.0139 (8)	−0.0061 (7)	−0.0003 (7)	−0.0015 (7)
C2	0.0185 (9)	0.0116 (9)	0.0161 (9)	−0.0065 (7)	−0.0019 (7)	−0.0020 (7)
C3	0.0147 (8)	0.0119 (9)	0.0111 (8)	−0.0039 (7)	−0.0016 (6)	−0.0018 (7)
C4	0.0155 (9)	0.0171 (10)	0.0164 (9)	−0.0014 (7)	0.0022 (7)	−0.0058 (8)
C5	0.0151 (8)	0.0096 (9)	0.0124 (8)	−0.0015 (6)	−0.0022 (6)	−0.0028 (7)
C6	0.0182 (9)	0.0290 (12)	0.0101 (9)	−0.0093 (8)	−0.0022 (7)	0.0001 (8)
Co1	0.0109 (2)	0.0091 (2)	0.0082 (2)	−0.00323 (12)	−0.00118 (12)	−0.00090 (13)
N1	0.0130 (7)	0.0110 (8)	0.0101 (7)	−0.0030 (5)	−0.0017 (5)	−0.0004 (6)
N2	0.0133 (7)	0.0114 (7)	0.0107 (7)	−0.0025 (6)	−0.0009 (5)	−0.0017 (6)
O1	0.0123 (6)	0.0170 (7)	0.0089 (6)	−0.0043 (5)	−0.0016 (4)	−0.0007 (5)
O2	0.0173 (7)	0.0234 (8)	0.0132 (6)	−0.0097 (5)	−0.0026 (5)	0.0013 (5)
O3	0.0122 (6)	0.0143 (7)	0.0114 (6)	−0.0051 (5)	−0.0008 (5)	−0.0013 (5)

Geometric parameters (Å, º)

C1—C2	1.363 (3)	C5—O1	1.283 (2)
C1—N1	1.376 (2)	C5—C6	1.513 (3)
C1—H1	0.91 (2)	C6—H6A	0.88 (3)
C2—N2	1.377 (2)	C6—H6B	0.91 (3)
C2—H2	0.93 (3)	C6—H6C	0.90 (3)
C3—N1	1.325 (2)	Co1—O1	2.1220 (12)
C3—N2	1.348 (2)	Co1—O1^i	2.1220 (12)
C3—H3	0.91 (2)	Co1—N1	2.1273 (15)
C4—N2	1.463 (2)	Co1—N1^i	2.1273 (15)
C4—H4A	0.96 (3)	Co1—O3^i	2.1702 (13)
C4—H4B	0.97 (3)	Co1—O3	2.1702 (13)
C4—H4C	0.96 (3)	O3—H3A	0.847 (9)
C5—O2	1.248 (2)	O3—H3B	0.847 (9)
C2—C1—N1	109.78 (16)	O1—Co1—N1	90.05 (5)
C2—C1—H1	128.6 (15)	O1^i—Co1—N1	89.95 (5)
N1—C1—H1	121.5 (15)	O1—Co1—N1^i	89.95 (5)
C1—C2—N2	105.78 (16)	O1^i—Co1—N1^i	90.05 (5)
C1—C2—H2	133.5 (15)	N1—Co1—N1^i	180.00 (13)
N2—C2—H2	120.7 (15)	O1—Co1—O3^i	87.80 (5)
N1—C3—N2	111.06 (16)	O1^i—Co1—O3^i	92.20 (5)
N1—C3—H3	125.8 (14)	N1—Co1—O3^i	89.00 (5)
N2—C3—H3	123.1 (14)	N1^i—Co1—O3^i	91.00 (5)
N2—C4—H4A	111.0 (15)	O1—Co1—O3	92.20 (5)
N2—C4—H4B	110.0 (14)	O1^i—Co1—O3	87.80 (5)
H4A—C4—H4B	109 (2)	N1—Co1—O3	91.00 (5)
N2—C4—H4C	108.5 (15)	N1^i—Co1—O3	89.00 (5)
H4A—C4—H4C	110 (2)	O3^i—Co1—O3	180.00 (6)
H4B—C4—H4C	108 (2)	C3—N1—C1	105.78 (15)
O2—C5—O1	124.92 (16)	C3—N1—Co1	130.84 (13)
O2—C5—C6	118.16 (17)	C1—N1—Co1	123.33 (12)
O1—C5—C6	116.93 (16)	C3—N2—C2	107.58 (15)
C5—C6—H6A	110.4 (16)	C3—N2—C4	127.07 (16)
C5—C6—H6B	111.0 (16)	C2—N2—C4	125.31 (16)
H6A—C6—H6B	115 (2)	C5—O1—Co1	125.50 (11)
C5—C6—H6C	110.6 (16)	Co1—O3—H3A	125.7 (17)
H6A—C6—H6C	107 (2)	Co1—O3—H3B	94.2 (15)
H6B—C6—H6C	103 (2)	H3A—O3—H3B	107.1 (14)
O1—Co1—O1^i	180.00 (6)
N1—C1—C2—N2	0.7 (2)	O3^i—Co1—N1—C1	−12.86 (14)
N2—C3—N1—C1	0.2 (2)	O3—Co1—N1—C1	167.14 (14)
N2—C3—N1—Co1	177.77 (11)	N1—C3—N2—C2	0.2 (2)
C2—C1—N1—C3	−0.6 (2)	N1—C3—N2—C4	−177.52 (16)
C2—C1—N1—Co1	−178.37 (12)	C1—C2—N2—C3	−0.6 (2)
O1—Co1—N1—C3	−102.24 (16)	C1—C2—N2—C4	177.22 (17)
O1^i—Co1—N1—C3	77.76 (16)	O2—C5—O1—Co1	7.9 (3)
N1^i—Co1—N1—C3	25 (100)	C6—C5—O1—Co1	−172.74 (12)
O3^i—Co1—N1—C3	169.97 (16)	O1^i—Co1—O1—C5	−5 (100)
O3—Co1—N1—C3	−10.03 (16)	N1—Co1—O1—C5	71.93 (14)
O1—Co1—N1—C1	74.94 (14)	N1^i—Co1—O1—C5	−108.07 (14)
O1^i—Co1—N1—C1	−105.06 (14)	O3^i—Co1—O1—C5	160.94 (14)
N1^i—Co1—N1—C1	−157 (100)	O3—Co1—O1—C5	−19.06 (14)

Symmetry code: (i) −x+1, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···O1^ii	0.85 (1)	1.96 (1)	2.7987 (18)	169 (2)
O3—H3B···O2	0.85 (1)	1.77 (1)	2.6080 (18)	168 (2)

Symmetry code: (ii) x−1, y, z.