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In the title compound, [Co(C3H4N2)6]Cl2·4H2O, the CoII atom is situated on an inversion center. It is coordinated by six N atoms of six imidazole ligands and has a slightly distorted octahedral geometry. In the crystal structure, the Cl atoms, the water mol­ecules of crystallization and the imidazole NH groups contribute to the formation of a three-dimensional hydrogen-bonded network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803024747/su6044sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803024747/su6044Isup2.hkl
Contains datablock I

CCDC reference: 227735

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • R factor = 0.044
  • wR factor = 0.131
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT415_ALERT_2_B Short Inter D-H..H-X H2C .. H4A = 1.98 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H1C .. H1C = 1.86 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT417_ALERT_2_C Short Inter D-H..H-D H1B .. H2C = 2.14 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 N1 -CO1 -N1 -C1 159.00100.00 2.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 N1 -CO1 -N1 -C3 -16.00100.00 2.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 N3 -CO1 -N3 -C4 45.00100.00 2.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 16 N3 -CO1 -N3 -C6 -137.00100.00 2.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 23 N5 -CO1 -N5 -C7 143.00 43.00 2.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 28 N5 -CO1 -N5 -C9 -40.00 43.00 2.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

hexakis(1H-imidazole-κN3)cobalt(II) dichloride tetrahydrate top
Crystal data top
[Co(C3H4N2)6]Cl2·4H2OZ = 1
Mr = 610.39F(000) = 317
Triclinic, P1Dx = 1.412 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.783 (4) ÅCell parameters from 2655 reflections
b = 9.064 (4) Åθ = 2.6–26.4°
c = 10.575 (5) ŵ = 0.83 mm1
α = 75.156 (5)°T = 298 K
β = 83.105 (6)°Prism, dark-purple
γ = 61.848 (5)°0.42 × 0.35 × 0.21 mm
V = 717.6 (5) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
2494 independent reflections
Radiation source: fine-focus sealed tube2186 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
φ and ω scansθmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 109
Tmin = 0.715, Tmax = 0.843k = 106
3747 measured reflectionsl = 1212
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)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H-atom parameters constrained
S = 1.23 w = 1/[σ2(Fo2) + (0.0758P)2 + 0.1518P]
where P = (Fo2 + 2Fc2)/3
2494 reflections(Δ/σ)max = 0.001
169 parametersΔρmax = 0.51 e Å3
0 restraintsΔρmin = 0.62 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
Co10.00000.00000.00000.0304 (2)
Cl10.69765 (10)0.79337 (9)0.50424 (7)0.0466 (2)
N10.1962 (3)0.1467 (3)0.1260 (2)0.0363 (5)
N20.3865 (4)0.2055 (4)0.2831 (3)0.0565 (7)
H2B0.44850.18950.35470.080*
N30.0033 (3)0.2348 (3)0.1172 (2)0.0377 (5)
N40.0731 (4)0.4702 (3)0.2698 (3)0.0555 (7)
H4B0.12430.55410.34080.080*
N50.2020 (3)0.0356 (3)0.1216 (2)0.0375 (5)
N60.3305 (4)0.0234 (4)0.2801 (3)0.0593 (8)
H6B0.34560.00370.35220.080*
O10.0390 (4)0.8257 (4)0.5242 (3)0.0781 (8)
H1B0.12820.79430.56840.080*
H1C0.04710.92380.52230.080*
O20.6659 (4)0.4564 (4)0.5110 (4)0.1004 (11)
H2C0.75700.38460.55490.080*
H2D0.62580.56320.50640.080*
C10.2612 (4)0.0825 (4)0.2300 (3)0.0457 (7)
H1A0.22270.03840.26390.080*
C20.4038 (5)0.3578 (5)0.2085 (4)0.0617 (9)
H2A0.48290.47000.22210.080*
C30.2864 (4)0.3211 (4)0.1122 (3)0.0501 (8)
H3A0.26880.40450.04370.080*
C40.0997 (4)0.3337 (4)0.2212 (3)0.0461 (7)
H4A0.17900.31010.25730.080*
C50.0461 (5)0.4600 (5)0.1939 (4)0.0658 (10)
H5A0.09070.54080.20410.080*
C60.0888 (5)0.3155 (4)0.0999 (3)0.0519 (8)
H6A0.17150.27430.03150.080*
C70.1799 (4)0.0277 (4)0.2247 (3)0.0470 (7)
H7A0.06940.10170.25570.080*
C80.4568 (5)0.1253 (6)0.2100 (4)0.0677 (11)
H8A0.57870.18140.22640.080*
C90.3775 (4)0.1317 (5)0.1115 (3)0.0527 (8)
H9A0.43440.19320.04420.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0316 (3)0.0325 (3)0.0252 (3)0.0142 (2)0.00077 (19)0.0042 (2)
Cl10.0483 (4)0.0453 (4)0.0413 (4)0.0204 (3)0.0006 (3)0.0040 (3)
N10.0359 (12)0.0417 (12)0.0307 (12)0.0169 (10)0.0013 (9)0.0095 (10)
N20.0508 (16)0.075 (2)0.0481 (16)0.0309 (15)0.0207 (12)0.0261 (15)
N30.0390 (12)0.0368 (12)0.0343 (12)0.0167 (10)0.0024 (10)0.0059 (10)
N40.0624 (17)0.0408 (14)0.0498 (16)0.0210 (13)0.0070 (13)0.0091 (12)
N50.0383 (12)0.0418 (13)0.0326 (12)0.0191 (11)0.0034 (9)0.0058 (10)
N60.0655 (18)0.085 (2)0.0439 (15)0.0434 (17)0.0068 (13)0.0207 (15)
O10.0591 (16)0.0806 (19)0.100 (2)0.0295 (14)0.0066 (14)0.0373 (17)
O20.0719 (19)0.0640 (18)0.165 (3)0.0239 (15)0.028 (2)0.027 (2)
C10.0478 (17)0.0558 (18)0.0359 (16)0.0264 (15)0.0072 (13)0.0125 (14)
C20.054 (2)0.055 (2)0.065 (2)0.0136 (17)0.0149 (17)0.0262 (18)
C30.0543 (18)0.0429 (17)0.0464 (18)0.0182 (15)0.0088 (14)0.0113 (14)
C40.0475 (17)0.0416 (16)0.0418 (16)0.0191 (14)0.0054 (13)0.0021 (13)
C50.086 (3)0.052 (2)0.067 (2)0.044 (2)0.009 (2)0.0014 (17)
C60.063 (2)0.0493 (18)0.0479 (18)0.0329 (16)0.0088 (15)0.0003 (14)
C70.0528 (18)0.0545 (18)0.0378 (16)0.0258 (15)0.0026 (13)0.0134 (14)
C80.0461 (19)0.099 (3)0.065 (2)0.034 (2)0.0095 (17)0.025 (2)
C90.0389 (16)0.067 (2)0.0508 (19)0.0193 (15)0.0047 (13)0.0187 (16)
Geometric parameters (Å, º) top
Co1—N3i2.160 (2)N6—C81.349 (5)
Co1—N32.160 (2)N6—H6B0.9000
Co1—N52.168 (2)O1—H1B0.8500
Co1—N5i2.168 (2)O1—H1C0.8500
Co1—N1i2.170 (2)O2—H2C0.8500
Co1—N12.170 (2)O2—H2D0.8500
N1—C11.307 (4)C1—H1A0.9600
N1—C31.370 (4)C2—C31.346 (5)
N2—C11.336 (4)C2—H2A0.9599
N2—C21.351 (5)C3—H3A0.9600
N2—H2B0.9000C4—H4A0.9599
N3—C41.316 (4)C5—C61.343 (5)
N3—C61.373 (4)C5—H5A0.9600
N4—C41.329 (4)C6—H6A0.9600
N4—C51.350 (5)C7—H7A0.9600
N4—H4B0.9000C8—C91.348 (5)
N5—C71.312 (4)C8—H8A0.9600
N5—C91.374 (4)C9—H9A0.9600
N6—C71.332 (4)
N3i—Co1—N3180.00 (17)C7—N6—H6B126.3
N3i—Co1—N589.87 (9)C8—N6—H6B125.8
N3—Co1—N590.13 (9)H1B—O1—H1C120.0
N3i—Co1—N5i90.13 (9)H2C—O2—H2D120.0
N3—Co1—N5i89.87 (9)N1—C1—N2111.7 (3)
N5—Co1—N5i180.00 (9)N1—C1—H1A123.9
N3i—Co1—N1i89.58 (9)N2—C1—H1A124.5
N3—Co1—N1i90.42 (9)C3—C2—N2106.3 (3)
N5—Co1—N1i89.39 (9)C3—C2—H2A126.7
N5i—Co1—N1i90.61 (9)N2—C2—H2A127.0
N3i—Co1—N190.42 (9)C2—C3—N1109.7 (3)
N3—Co1—N189.58 (9)C2—C3—H3A125.2
N5—Co1—N190.61 (9)N1—C3—H3A125.0
N5i—Co1—N189.39 (9)N3—C4—N4111.3 (3)
N1i—Co1—N1180.00 (14)N3—C4—H4A124.3
C1—N1—C3105.0 (2)N4—C4—H4A124.4
C1—N1—Co1125.5 (2)C6—C5—N4106.5 (3)
C3—N1—Co1129.3 (2)C6—C5—H5A126.6
C1—N2—C2107.3 (3)N4—C5—H5A126.9
C1—N2—H2B126.2C5—C6—N3109.5 (3)
C2—N2—H2B126.5C5—C6—H6A125.4
C4—N3—C6105.1 (3)N3—C6—H6A125.2
C4—N3—Co1126.2 (2)N5—C7—N6111.2 (3)
C6—N3—Co1128.7 (2)N5—C7—H7A124.2
C4—N4—C5107.6 (3)N6—C7—H7A124.6
C4—N4—H4B126.5C9—C8—N6106.2 (3)
C5—N4—H4B125.9C9—C8—H8A126.7
C7—N5—C9105.2 (2)N6—C8—H8A127.1
C7—N5—Co1126.3 (2)C8—C9—N5109.5 (3)
C9—N5—Co1128.4 (2)C8—C9—H9A125.5
C7—N6—C8107.9 (3)N5—C9—H9A125.0
N3i—Co1—N1—C11.6 (2)N3—Co1—N5—C995.3 (3)
N3—Co1—N1—C1178.4 (2)N5i—Co1—N5—C940 (43)
N5—Co1—N1—C188.3 (2)N1i—Co1—N5—C94.8 (3)
N5i—Co1—N1—C191.7 (2)N1—Co1—N5—C9175.2 (3)
N1i—Co1—N1—C1159 (100)C3—N1—C1—N20.3 (3)
N3i—Co1—N1—C3173.6 (3)Co1—N1—C1—N2176.42 (19)
N3—Co1—N1—C36.4 (3)C2—N2—C1—N10.4 (4)
N5—Co1—N1—C396.5 (3)C1—N2—C2—C30.3 (4)
N5i—Co1—N1—C383.5 (3)N2—C2—C3—N10.2 (4)
N1i—Co1—N1—C316 (100)C1—N1—C3—C20.1 (4)
N3i—Co1—N3—C445 (100)Co1—N1—C3—C2176.0 (2)
N5—Co1—N3—C4177.8 (2)C6—N3—C4—N40.2 (4)
N5i—Co1—N3—C42.2 (2)Co1—N3—C4—N4179.0 (2)
N1i—Co1—N3—C488.4 (2)C5—N4—C4—N30.1 (4)
N1—Co1—N3—C491.6 (2)C4—N4—C5—C60.1 (4)
N3i—Co1—N3—C6137 (100)N4—C5—C6—N30.2 (4)
N5—Co1—N3—C63.7 (3)C4—N3—C6—C50.2 (4)
N5i—Co1—N3—C6176.3 (3)Co1—N3—C6—C5179.0 (2)
N1i—Co1—N3—C693.1 (3)C9—N5—C7—N60.3 (4)
N1—Co1—N3—C686.9 (3)Co1—N5—C7—N6177.7 (2)
N3i—Co1—N5—C792.8 (3)C8—N6—C7—N50.2 (4)
N3—Co1—N5—C787.2 (3)C7—N6—C8—C90.5 (4)
N5i—Co1—N5—C7143 (43)N6—C8—C9—N50.7 (4)
N1i—Co1—N5—C7177.6 (3)C7—N5—C9—C80.6 (4)
N1—Co1—N5—C72.4 (3)Co1—N5—C9—C8177.3 (2)
N3i—Co1—N5—C984.7 (3)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2B···Cl1ii0.902.463.322 (3)161
N4—H4B···Cl1iii0.902.333.217 (3)169
N6—H6B···Cl1iv0.902.543.380 (3)155
O1—H1B···O2iv0.852.422.720 (4)101
O1—H1C···O1v0.852.232.815 (6)126
O2—H2C···O1iv0.852.192.720 (4)121
O2—H2D···Cl10.852.443.178 (3)145
Symmetry codes: (ii) x, y+1, z+1; (iii) x1, y, z1; (iv) x+1, y+1, z+1; (v) x, y+2, z+1.
 

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