Hexakis(1H-imidazole-κN³)­cobalt(II) dichloride tetrahydrate

In the title compound, [Co(C₃H₄N₂)₆]Cl₂·4H₂O, the Co^II 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.

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

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Computing details

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

Crystal data

[Co(C3H4N2)6]Cl2·4H2O	Z = 1
Mr = 610.39	F(000) = 317
Triclinic, P1	Dx = 1.412 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.783 (4) Å	Cell parameters from 2655 reflections
b = 9.064 (4) Å	θ = 2.6–26.4°
c = 10.575 (5) Å	µ = 0.83 mm^−1
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) Å^3

Data collection

Bruker SMART CCD area-detector diffractometer	2494 independent reflections
Radiation source: fine-focus sealed tube	2186 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
φ and ω scans	θmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→9
Tmin = 0.715, Tmax = 0.843	k = −10→6
3747 measured reflections	l = −12→12

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)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.131	H-atom parameters constrained
S = 1.23	w = 1/[σ^2(Fo^2) + (0.0758P)^2 + 0.1518P] where P = (Fo^2 + 2Fc^2)/3
2494 reflections	(Δ/σ)max = 0.001
169 parameters	Δρmax = 0.51 e Å^−3
0 restraints	Δρmin = −0.62 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
Co1	0.0000	0.0000	0.0000	0.0304 (2)
Cl1	0.69765 (10)	0.79337 (9)	0.50424 (7)	0.0466 (2)
N1	−0.1962 (3)	0.1467 (3)	0.1260 (2)	0.0363 (5)
N2	−0.3865 (4)	0.2055 (4)	0.2831 (3)	0.0565 (7)
H2B	−0.4485	0.1895	0.3547	0.080*
N3	−0.0033 (3)	0.2348 (3)	−0.1172 (2)	0.0377 (5)
N4	−0.0731 (4)	0.4702 (3)	−0.2698 (3)	0.0555 (7)
H4B	−0.1243	0.5541	−0.3408	0.080*
N5	0.2020 (3)	−0.0356 (3)	0.1216 (2)	0.0375 (5)
N6	0.3305 (4)	−0.0234 (4)	0.2801 (3)	0.0593 (8)
H6B	0.3456	0.0037	0.3522	0.080*
O1	0.0390 (4)	0.8257 (4)	0.5242 (3)	0.0781 (8)
H1B	0.1282	0.7943	0.5684	0.080*
H1C	−0.0471	0.9238	0.5223	0.080*
O2	0.6659 (4)	0.4564 (4)	0.5110 (4)	0.1004 (11)
H2C	0.7570	0.3846	0.5549	0.080*
H2D	0.6258	0.5632	0.5064	0.080*
C1	−0.2612 (4)	0.0825 (4)	0.2300 (3)	0.0457 (7)
H1A	−0.2227	−0.0384	0.2639	0.080*
C2	−0.4038 (5)	0.3578 (5)	0.2085 (4)	0.0617 (9)
H2A	−0.4829	0.4700	0.2221	0.080*
C3	−0.2864 (4)	0.3211 (4)	0.1122 (3)	0.0501 (8)
H3A	−0.2688	0.4045	0.0437	0.080*
C4	−0.0997 (4)	0.3337 (4)	−0.2212 (3)	0.0461 (7)
H4A	−0.1790	0.3101	−0.2573	0.080*
C5	0.0461 (5)	0.4600 (5)	−0.1939 (4)	0.0658 (10)
H5A	0.0907	0.5408	−0.2041	0.080*
C6	0.0888 (5)	0.3155 (4)	−0.0999 (3)	0.0519 (8)
H6A	0.1715	0.2743	−0.0315	0.080*
C7	0.1799 (4)	0.0277 (4)	0.2247 (3)	0.0470 (7)
H7A	0.0694	0.1017	0.2557	0.080*
C8	0.4568 (5)	−0.1253 (6)	0.2100 (4)	0.0677 (11)
H8A	0.5787	−0.1814	0.2264	0.080*
C9	0.3775 (4)	−0.1317 (5)	0.1115 (3)	0.0527 (8)
H9A	0.4344	−0.1932	0.0442	0.080*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0316 (3)	0.0325 (3)	0.0252 (3)	−0.0142 (2)	−0.00077 (19)	−0.0042 (2)
Cl1	0.0483 (4)	0.0453 (4)	0.0413 (4)	−0.0204 (3)	−0.0006 (3)	−0.0040 (3)
N1	0.0359 (12)	0.0417 (12)	0.0307 (12)	−0.0169 (10)	0.0013 (9)	−0.0095 (10)
N2	0.0508 (16)	0.075 (2)	0.0481 (16)	−0.0309 (15)	0.0207 (12)	−0.0261 (15)
N3	0.0390 (12)	0.0368 (12)	0.0343 (12)	−0.0167 (10)	0.0024 (10)	−0.0059 (10)
N4	0.0624 (17)	0.0408 (14)	0.0498 (16)	−0.0210 (13)	−0.0070 (13)	0.0091 (12)
N5	0.0383 (12)	0.0418 (13)	0.0326 (12)	−0.0191 (11)	−0.0034 (9)	−0.0058 (10)
N6	0.0655 (18)	0.085 (2)	0.0439 (15)	−0.0434 (17)	−0.0068 (13)	−0.0207 (15)
O1	0.0591 (16)	0.0806 (19)	0.100 (2)	−0.0295 (14)	0.0066 (14)	−0.0373 (17)
O2	0.0719 (19)	0.0640 (18)	0.165 (3)	−0.0239 (15)	−0.028 (2)	−0.027 (2)
C1	0.0478 (17)	0.0558 (18)	0.0359 (16)	−0.0264 (15)	0.0072 (13)	−0.0125 (14)
C2	0.054 (2)	0.055 (2)	0.065 (2)	−0.0136 (17)	0.0149 (17)	−0.0262 (18)
C3	0.0543 (18)	0.0429 (17)	0.0464 (18)	−0.0182 (15)	0.0088 (14)	−0.0113 (14)
C4	0.0475 (17)	0.0416 (16)	0.0418 (16)	−0.0191 (14)	−0.0054 (13)	0.0021 (13)
C5	0.086 (3)	0.052 (2)	0.067 (2)	−0.044 (2)	−0.009 (2)	0.0014 (17)
C6	0.063 (2)	0.0493 (18)	0.0479 (18)	−0.0329 (16)	−0.0088 (15)	−0.0003 (14)
C7	0.0528 (18)	0.0545 (18)	0.0378 (16)	−0.0258 (15)	−0.0026 (13)	−0.0134 (14)
C8	0.0461 (19)	0.099 (3)	0.065 (2)	−0.034 (2)	−0.0095 (17)	−0.025 (2)
C9	0.0389 (16)	0.067 (2)	0.0508 (19)	−0.0193 (15)	−0.0047 (13)	−0.0187 (16)

Geometric parameters (Å, º)

Co1—N3^i	2.160 (2)	N6—C8	1.349 (5)
Co1—N3	2.160 (2)	N6—H6B	0.9000
Co1—N5	2.168 (2)	O1—H1B	0.8500
Co1—N5^i	2.168 (2)	O1—H1C	0.8500
Co1—N1^i	2.170 (2)	O2—H2C	0.8500
Co1—N1	2.170 (2)	O2—H2D	0.8500
N1—C1	1.307 (4)	C1—H1A	0.9600
N1—C3	1.370 (4)	C2—C3	1.346 (5)
N2—C1	1.336 (4)	C2—H2A	0.9599
N2—C2	1.351 (5)	C3—H3A	0.9600
N2—H2B	0.9000	C4—H4A	0.9599
N3—C4	1.316 (4)	C5—C6	1.343 (5)
N3—C6	1.373 (4)	C5—H5A	0.9600
N4—C4	1.329 (4)	C6—H6A	0.9600
N4—C5	1.350 (5)	C7—H7A	0.9600
N4—H4B	0.9000	C8—C9	1.348 (5)
N5—C7	1.312 (4)	C8—H8A	0.9600
N5—C9	1.374 (4)	C9—H9A	0.9600
N6—C7	1.332 (4)
N3^i—Co1—N3	180.00 (17)	C7—N6—H6B	126.3
N3^i—Co1—N5	89.87 (9)	C8—N6—H6B	125.8
N3—Co1—N5	90.13 (9)	H1B—O1—H1C	120.0
N3^i—Co1—N5^i	90.13 (9)	H2C—O2—H2D	120.0
N3—Co1—N5^i	89.87 (9)	N1—C1—N2	111.7 (3)
N5—Co1—N5^i	180.00 (9)	N1—C1—H1A	123.9
N3^i—Co1—N1^i	89.58 (9)	N2—C1—H1A	124.5
N3—Co1—N1^i	90.42 (9)	C3—C2—N2	106.3 (3)
N5—Co1—N1^i	89.39 (9)	C3—C2—H2A	126.7
N5^i—Co1—N1^i	90.61 (9)	N2—C2—H2A	127.0
N3^i—Co1—N1	90.42 (9)	C2—C3—N1	109.7 (3)
N3—Co1—N1	89.58 (9)	C2—C3—H3A	125.2
N5—Co1—N1	90.61 (9)	N1—C3—H3A	125.0
N5^i—Co1—N1	89.39 (9)	N3—C4—N4	111.3 (3)
N1^i—Co1—N1	180.00 (14)	N3—C4—H4A	124.3
C1—N1—C3	105.0 (2)	N4—C4—H4A	124.4
C1—N1—Co1	125.5 (2)	C6—C5—N4	106.5 (3)
C3—N1—Co1	129.3 (2)	C6—C5—H5A	126.6
C1—N2—C2	107.3 (3)	N4—C5—H5A	126.9
C1—N2—H2B	126.2	C5—C6—N3	109.5 (3)
C2—N2—H2B	126.5	C5—C6—H6A	125.4
C4—N3—C6	105.1 (3)	N3—C6—H6A	125.2
C4—N3—Co1	126.2 (2)	N5—C7—N6	111.2 (3)
C6—N3—Co1	128.7 (2)	N5—C7—H7A	124.2
C4—N4—C5	107.6 (3)	N6—C7—H7A	124.6
C4—N4—H4B	126.5	C9—C8—N6	106.2 (3)
C5—N4—H4B	125.9	C9—C8—H8A	126.7
C7—N5—C9	105.2 (2)	N6—C8—H8A	127.1
C7—N5—Co1	126.3 (2)	C8—C9—N5	109.5 (3)
C9—N5—Co1	128.4 (2)	C8—C9—H9A	125.5
C7—N6—C8	107.9 (3)	N5—C9—H9A	125.0
N3^i—Co1—N1—C1	1.6 (2)	N3—Co1—N5—C9	−95.3 (3)
N3—Co1—N1—C1	−178.4 (2)	N5^i—Co1—N5—C9	−40 (43)
N5—Co1—N1—C1	−88.3 (2)	N1^i—Co1—N5—C9	−4.8 (3)
N5^i—Co1—N1—C1	91.7 (2)	N1—Co1—N5—C9	175.2 (3)
N1^i—Co1—N1—C1	159 (100)	C3—N1—C1—N2	−0.3 (3)
N3^i—Co1—N1—C3	−173.6 (3)	Co1—N1—C1—N2	−176.42 (19)
N3—Co1—N1—C3	6.4 (3)	C2—N2—C1—N1	0.4 (4)
N5—Co1—N1—C3	96.5 (3)	C1—N2—C2—C3	−0.3 (4)
N5^i—Co1—N1—C3	−83.5 (3)	N2—C2—C3—N1	0.2 (4)
N1^i—Co1—N1—C3	−16 (100)	C1—N1—C3—C2	0.1 (4)
N3^i—Co1—N3—C4	45 (100)	Co1—N1—C3—C2	176.0 (2)
N5—Co1—N3—C4	177.8 (2)	C6—N3—C4—N4	0.2 (4)
N5^i—Co1—N3—C4	−2.2 (2)	Co1—N3—C4—N4	179.0 (2)
N1^i—Co1—N3—C4	88.4 (2)	C5—N4—C4—N3	−0.1 (4)
N1—Co1—N3—C4	−91.6 (2)	C4—N4—C5—C6	−0.1 (4)
N3^i—Co1—N3—C6	−137 (100)	N4—C5—C6—N3	0.2 (4)
N5—Co1—N3—C6	−3.7 (3)	C4—N3—C6—C5	−0.2 (4)
N5^i—Co1—N3—C6	176.3 (3)	Co1—N3—C6—C5	−179.0 (2)
N1^i—Co1—N3—C6	−93.1 (3)	C9—N5—C7—N6	−0.3 (4)
N1—Co1—N3—C6	86.9 (3)	Co1—N5—C7—N6	177.7 (2)
N3^i—Co1—N5—C7	−92.8 (3)	C8—N6—C7—N5	−0.2 (4)
N3—Co1—N5—C7	87.2 (3)	C7—N6—C8—C9	0.5 (4)
N5^i—Co1—N5—C7	143 (43)	N6—C8—C9—N5	−0.7 (4)
N1^i—Co1—N5—C7	177.6 (3)	C7—N5—C9—C8	0.6 (4)
N1—Co1—N5—C7	−2.4 (3)	Co1—N5—C9—C8	−177.3 (2)
N3^i—Co1—N5—C9	84.7 (3)

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2B···Cl1^ii	0.90	2.46	3.322 (3)	161
N4—H4B···Cl1^iii	0.90	2.33	3.217 (3)	169
N6—H6B···Cl1^iv	0.90	2.54	3.380 (3)	155
O1—H1B···O2^iv	0.85	2.42	2.720 (4)	101
O1—H1C···O1^v	0.85	2.23	2.815 (6)	126
O2—H2C···O1^iv	0.85	2.19	2.720 (4)	121
O2—H2D···Cl1	0.85	2.44	3.178 (3)	145

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