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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806028029/bt2149sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806028029/bt2149Isup2.hkl
Contains datablock I

CCDC reference: 618142

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

Computing details top

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) top
Crystal data top
[Co(C2H3O2)2(C4H6N2)2(H2O)2]Z = 1
Mr = 377.27F(000) = 197
Triclinic, P1Dx = 1.568 Mg m3
a = 5.5832 (7) ÅMo Kα radiation, λ = 0.71073 Å
b = 8.7122 (7) ÅCell parameters from 2575 reflections
c = 8.9572 (8) Åθ = 3.1–30.1°
α = 76.301 (7)°µ = 1.11 mm1
β = 77.956 (9)°T = 100 K
γ = 72.629 (9)°Prism, violet
V = 399.50 (7) Å30.50 × 0.28 × 0.20 mm
Data collection top
Oxford Diffraction Xcalibur single-crystal X-ray Diffractometer with Sapphire CCD detector1581 independent reflections
Radiation source: fine-focus sealed tube1530 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
ω scansθmax = 26.4°, θmin = 4.1°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2004)
h = 64
Tmin = 0.586, Tmax = 0.833k = 1010
2608 measured reflectionsl = 1111
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033Hydrogen site location: difference Fourier map
wR(F2) = 0.087Only H-atom coordinates refined
S = 1.09 w = 1/[σ2(Fo2) + (0.0568P)2 + 0.1552P]
where P = (Fo2 + 2Fc2)/3
1581 reflections(Δ/σ)max = 0.038
139 parametersΔρmax = 0.77 e Å3
3 restraintsΔρmin = 0.77 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
C10.3414 (3)0.3427 (2)0.0910 (2)0.0139 (4)
H10.501 (5)0.350 (3)0.047 (3)0.017*
C20.1522 (3)0.4508 (2)0.1657 (2)0.0150 (4)
H20.137 (4)0.553 (3)0.185 (3)0.018*
C30.0313 (3)0.2302 (2)0.1750 (2)0.0126 (4)
H30.070 (4)0.160 (3)0.195 (3)0.015*
C40.2835 (3)0.4448 (2)0.3127 (2)0.0172 (4)
H4A0.390 (4)0.533 (3)0.251 (3)0.021*
H4B0.251 (4)0.484 (3)0.398 (3)0.021*
H4C0.367 (4)0.359 (3)0.357 (3)0.021*
C50.6298 (3)0.1333 (2)0.3287 (2)0.0126 (4)
C60.7972 (4)0.1574 (3)0.4497 (2)0.0191 (4)
H6A0.717 (5)0.185 (3)0.544 (3)0.023*
H6B0.951 (5)0.227 (3)0.427 (3)0.023*
H6C0.838 (5)0.064 (3)0.446 (3)0.023*
Co10.50000.00000.00000.00942 (15)
N10.2643 (3)0.20526 (19)0.09630 (17)0.0117 (3)
N20.0435 (3)0.37684 (19)0.21929 (17)0.0122 (3)
O10.7096 (2)0.07236 (16)0.18866 (15)0.0129 (3)
O20.4271 (2)0.17489 (18)0.37142 (15)0.0177 (3)
O30.2394 (2)0.14659 (16)0.11993 (14)0.0126 (3)
H3A0.0791 (18)0.114 (3)0.130 (2)0.015*
H3B0.280 (3)0.157 (3)0.2084 (15)0.015*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0155 (9)0.0126 (9)0.0139 (8)0.0061 (7)0.0003 (7)0.0015 (7)
C20.0185 (9)0.0116 (9)0.0161 (9)0.0065 (7)0.0019 (7)0.0020 (7)
C30.0147 (8)0.0119 (9)0.0111 (8)0.0039 (7)0.0016 (6)0.0018 (7)
C40.0155 (9)0.0171 (10)0.0164 (9)0.0014 (7)0.0022 (7)0.0058 (8)
C50.0151 (8)0.0096 (9)0.0124 (8)0.0015 (6)0.0022 (6)0.0028 (7)
C60.0182 (9)0.0290 (12)0.0101 (9)0.0093 (8)0.0022 (7)0.0001 (8)
Co10.0109 (2)0.0091 (2)0.0082 (2)0.00323 (12)0.00118 (12)0.00090 (13)
N10.0130 (7)0.0110 (8)0.0101 (7)0.0030 (5)0.0017 (5)0.0004 (6)
N20.0133 (7)0.0114 (7)0.0107 (7)0.0025 (6)0.0009 (5)0.0017 (6)
O10.0123 (6)0.0170 (7)0.0089 (6)0.0043 (5)0.0016 (4)0.0007 (5)
O20.0173 (7)0.0234 (8)0.0132 (6)0.0097 (5)0.0026 (5)0.0013 (5)
O30.0122 (6)0.0143 (7)0.0114 (6)0.0051 (5)0.0008 (5)0.0013 (5)
Geometric parameters (Å, º) top
C1—C21.363 (3)C5—O11.283 (2)
C1—N11.376 (2)C5—C61.513 (3)
C1—H10.91 (2)C6—H6A0.88 (3)
C2—N21.377 (2)C6—H6B0.91 (3)
C2—H20.93 (3)C6—H6C0.90 (3)
C3—N11.325 (2)Co1—O12.1220 (12)
C3—N21.348 (2)Co1—O1i2.1220 (12)
C3—H30.91 (2)Co1—N12.1273 (15)
C4—N21.463 (2)Co1—N1i2.1273 (15)
C4—H4A0.96 (3)Co1—O3i2.1702 (13)
C4—H4B0.97 (3)Co1—O32.1702 (13)
C4—H4C0.96 (3)O3—H3A0.847 (9)
C5—O21.248 (2)O3—H3B0.847 (9)
C2—C1—N1109.78 (16)O1—Co1—N190.05 (5)
C2—C1—H1128.6 (15)O1i—Co1—N189.95 (5)
N1—C1—H1121.5 (15)O1—Co1—N1i89.95 (5)
C1—C2—N2105.78 (16)O1i—Co1—N1i90.05 (5)
C1—C2—H2133.5 (15)N1—Co1—N1i180.00 (13)
N2—C2—H2120.7 (15)O1—Co1—O3i87.80 (5)
N1—C3—N2111.06 (16)O1i—Co1—O3i92.20 (5)
N1—C3—H3125.8 (14)N1—Co1—O3i89.00 (5)
N2—C3—H3123.1 (14)N1i—Co1—O3i91.00 (5)
N2—C4—H4A111.0 (15)O1—Co1—O392.20 (5)
N2—C4—H4B110.0 (14)O1i—Co1—O387.80 (5)
H4A—C4—H4B109 (2)N1—Co1—O391.00 (5)
N2—C4—H4C108.5 (15)N1i—Co1—O389.00 (5)
H4A—C4—H4C110 (2)O3i—Co1—O3180.00 (6)
H4B—C4—H4C108 (2)C3—N1—C1105.78 (15)
O2—C5—O1124.92 (16)C3—N1—Co1130.84 (13)
O2—C5—C6118.16 (17)C1—N1—Co1123.33 (12)
O1—C5—C6116.93 (16)C3—N2—C2107.58 (15)
C5—C6—H6A110.4 (16)C3—N2—C4127.07 (16)
C5—C6—H6B111.0 (16)C2—N2—C4125.31 (16)
H6A—C6—H6B115 (2)C5—O1—Co1125.50 (11)
C5—C6—H6C110.6 (16)Co1—O3—H3A125.7 (17)
H6A—C6—H6C107 (2)Co1—O3—H3B94.2 (15)
H6B—C6—H6C103 (2)H3A—O3—H3B107.1 (14)
O1—Co1—O1i180.00 (6)
N1—C1—C2—N20.7 (2)O3i—Co1—N1—C112.86 (14)
N2—C3—N1—C10.2 (2)O3—Co1—N1—C1167.14 (14)
N2—C3—N1—Co1177.77 (11)N1—C3—N2—C20.2 (2)
C2—C1—N1—C30.6 (2)N1—C3—N2—C4177.52 (16)
C2—C1—N1—Co1178.37 (12)C1—C2—N2—C30.6 (2)
O1—Co1—N1—C3102.24 (16)C1—C2—N2—C4177.22 (17)
O1i—Co1—N1—C377.76 (16)O2—C5—O1—Co17.9 (3)
N1i—Co1—N1—C325 (100)C6—C5—O1—Co1172.74 (12)
O3i—Co1—N1—C3169.97 (16)O1i—Co1—O1—C55 (100)
O3—Co1—N1—C310.03 (16)N1—Co1—O1—C571.93 (14)
O1—Co1—N1—C174.94 (14)N1i—Co1—O1—C5108.07 (14)
O1i—Co1—N1—C1105.06 (14)O3i—Co1—O1—C5160.94 (14)
N1i—Co1—N1—C1157 (100)O3—Co1—O1—C519.06 (14)
Symmetry code: (i) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3A···O1ii0.85 (1)1.96 (1)2.7987 (18)169 (2)
O3—H3B···O20.85 (1)1.77 (1)2.6080 (18)168 (2)
Symmetry code: (ii) x1, y, z.
 

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