Dichloro­bis(1H-benzimidazole-κN³)cobalt(II)

The title compound, [Co(C₇H₆N₂)₂Cl₂], is isostructural with the corresponding Zn complex. The metal centre is coordin­ated by two benzimidazole ligands and two Cl⁻ ions, with tetra­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.037
• wR factor = 0.097
• Data-to-parameter ratio = 20.9

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: SHELXTL-Plus (Sheldrick, 1998); program(s) used to refine structure: SHELXTL-Plus; molecular graphics: SHELXTL-Plus and Mercury (Bruno et al., 2002); software used to prepare material for publication: SHELXTL-Plus.

Dichlorobis(1H-benzimidazole-κN³)cobalt(II)

Crystal data

[Co(C7H6N2)2Cl2]	Z = 2
Mr = 366.11	F(000) = 370
Triclinic, P1	Dx = 1.588 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.4713 (12) Å	Cell parameters from 70 reflections
b = 7.7792 (7) Å	θ = 3.9–13.8°
c = 13.3329 (12) Å	µ = 1.47 mm^−1
α = 85.785 (6)°	T = 296 K
β = 86.057 (9)°	Plate, blue
γ = 82.954 (9)°	0.36 × 0.26 × 0.12 mm
V = 765.59 (16) Å^3

Data collection

Bruker P4 diffractometer	3318 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube, FN4	Rint = 0.022
Graphite monochromator	θmax = 28.8°, θmin = 2.6°
2θ/ω scans	h = −10→5
Absorption correction: ψ scan (XSCANS; Siemens, 1996)	k = −10→10
Tmin = 0.698, Tmax = 0.839	l = −18→18
6679 measured reflections	3 standard reflections every 97 reflections
3983 independent reflections	intensity decay: 0.5%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.037	H-atom parameters constrained
wR(F^2) = 0.097	w = 1/[σ^2(Fo^2) + (0.0473P)^2 + 0.2331P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
3983 reflections	Δρmax = 0.44 e Å^−3
191 parameters	Δρmin = −0.34 e Å^−3
0 restraints	Extinction correction: SHELXTL-Plus (Sheldrick, 1998), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0057 (17)

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	0.36571 (4)	0.25275 (3)	0.738732 (19)	0.03808 (11)
Cl1	0.52239 (9)	0.12033 (9)	0.86576 (5)	0.06023 (17)
Cl2	0.51580 (9)	0.45467 (7)	0.65072 (5)	0.05562 (16)
N1	0.3421 (3)	−0.1622 (2)	0.56228 (15)	0.0440 (4)
H1A	0.3681	−0.2702	0.5511	0.053*
C2	0.3726 (3)	−0.0891 (2)	0.64529 (17)	0.0427 (4)
H2A	0.4276	−0.1498	0.6999	0.051*
N3	0.3166 (2)	0.0798 (2)	0.64221 (12)	0.0380 (4)
C4	0.1717 (3)	0.2753 (3)	0.50210 (16)	0.0447 (5)
H4A	0.1606	0.3775	0.5353	0.054*
C5	0.1166 (4)	0.2735 (3)	0.40569 (18)	0.0532 (6)
H5A	0.0671	0.3766	0.3734	0.064*
C6	0.1335 (4)	0.1200 (3)	0.35517 (18)	0.0550 (6)
H6A	0.0952	0.1239	0.2900	0.066*
C7	0.2054 (3)	−0.0365 (3)	0.39978 (17)	0.0493 (5)
H7A	0.2162	−0.1386	0.3665	0.059*
C8	0.2608 (3)	−0.0341 (2)	0.49665 (15)	0.0382 (4)
C9	0.2448 (3)	0.1179 (2)	0.54794 (14)	0.0349 (4)
N11	−0.1648 (3)	0.3801 (3)	0.84625 (16)	0.0576 (5)
H11A	−0.2730	0.3535	0.8576	0.069*
C12	−0.0268 (3)	0.2839 (3)	0.80061 (18)	0.0506 (5)
H12A	−0.0361	0.1767	0.7761	0.061*
N13	0.1238 (2)	0.3572 (2)	0.79400 (13)	0.0418 (4)
C14	0.1869 (4)	0.6418 (3)	0.85577 (17)	0.0534 (6)
H14A	0.3090	0.6313	0.8351	0.064*
C15	0.1040 (5)	0.7853 (3)	0.9041 (2)	0.0719 (9)
H15A	0.1722	0.8732	0.9160	0.086*
C16	−0.0775 (5)	0.8009 (4)	0.9349 (2)	0.0745 (9)
H16A	−0.1278	0.8997	0.9666	0.089*
C17	−0.1860 (4)	0.6757 (4)	0.9203 (2)	0.0688 (8)
H17A	−0.3080	0.6868	0.9413	0.083*
C18	−0.1023 (3)	0.5303 (3)	0.87203 (16)	0.0497 (5)
C19	0.0790 (3)	0.5149 (3)	0.83986 (14)	0.0414 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.04389 (18)	0.03248 (15)	0.03701 (16)	−0.00118 (10)	−0.00303 (11)	−0.00154 (10)
Cl1	0.0574 (4)	0.0681 (4)	0.0523 (3)	−0.0020 (3)	−0.0129 (3)	0.0153 (3)
Cl2	0.0623 (4)	0.0357 (3)	0.0666 (4)	−0.0072 (2)	0.0011 (3)	0.0102 (2)
N1	0.0467 (10)	0.0254 (7)	0.0589 (11)	−0.0004 (7)	0.0004 (8)	−0.0055 (7)
C2	0.0439 (11)	0.0312 (9)	0.0511 (11)	−0.0027 (8)	−0.0009 (9)	0.0057 (8)
N3	0.0448 (9)	0.0297 (7)	0.0384 (8)	−0.0020 (6)	−0.0001 (7)	−0.0007 (6)
C4	0.0540 (13)	0.0309 (9)	0.0478 (11)	−0.0005 (8)	−0.0030 (9)	−0.0012 (8)
C5	0.0608 (15)	0.0458 (11)	0.0512 (12)	−0.0025 (10)	−0.0097 (11)	0.0091 (9)
C6	0.0555 (15)	0.0674 (15)	0.0434 (12)	−0.0093 (12)	−0.0062 (10)	−0.0052 (10)
C7	0.0478 (13)	0.0514 (12)	0.0507 (12)	−0.0080 (10)	0.0011 (10)	−0.0173 (10)
C8	0.0355 (10)	0.0320 (9)	0.0465 (10)	−0.0036 (7)	0.0044 (8)	−0.0062 (7)
C9	0.0365 (10)	0.0297 (8)	0.0378 (9)	−0.0032 (7)	0.0028 (7)	−0.0024 (7)
N11	0.0392 (11)	0.0773 (14)	0.0573 (12)	−0.0054 (10)	−0.0073 (9)	−0.0087 (10)
C12	0.0498 (13)	0.0536 (12)	0.0512 (12)	−0.0070 (10)	−0.0100 (10)	−0.0137 (10)
N13	0.0443 (10)	0.0407 (8)	0.0407 (9)	−0.0006 (7)	−0.0053 (7)	−0.0089 (7)
C14	0.0714 (17)	0.0413 (11)	0.0481 (12)	−0.0077 (11)	−0.0033 (11)	−0.0059 (9)
C15	0.116 (3)	0.0424 (12)	0.0590 (15)	−0.0072 (14)	−0.0090 (16)	−0.0134 (11)
C16	0.114 (3)	0.0518 (14)	0.0520 (14)	0.0202 (16)	−0.0044 (16)	−0.0154 (11)
C17	0.0686 (18)	0.0805 (19)	0.0479 (13)	0.0288 (15)	0.0005 (12)	−0.0080 (12)
C18	0.0519 (13)	0.0557 (13)	0.0385 (10)	0.0090 (10)	−0.0080 (9)	−0.0040 (9)
C19	0.0512 (12)	0.0378 (9)	0.0337 (9)	0.0039 (8)	−0.0059 (8)	−0.0047 (7)

Geometric parameters (Å, º)

Co1—N13	2.0034 (18)	C7—H7A	0.9300
Co1—N3	2.0105 (16)	C8—C9	1.397 (2)
Co1—Cl1	2.2406 (7)	N11—C12	1.336 (3)
Co1—Cl2	2.2544 (6)	N11—C18	1.384 (3)
N1—C2	1.327 (3)	N11—H11A	0.8600
N1—C8	1.387 (3)	C12—N13	1.317 (3)
N1—H1A	0.8600	C12—H12A	0.9300
C2—N3	1.327 (2)	N13—C19	1.405 (2)
C2—H2A	0.9300	C14—C19	1.385 (3)
N3—C9	1.398 (3)	C14—C15	1.388 (3)
C4—C5	1.378 (3)	C14—H14A	0.9300
C4—C9	1.394 (3)	C15—C16	1.383 (5)
C4—H4A	0.9300	C15—H15A	0.9300
C5—C6	1.402 (3)	C16—C17	1.374 (5)
C5—H5A	0.9300	C16—H16A	0.9300
C6—C7	1.380 (3)	C17—C18	1.402 (3)
C6—H6A	0.9300	C17—H17A	0.9300
C7—C8	1.385 (3)	C18—C19	1.386 (3)
N13—Co1—N3	106.21 (7)	C4—C9—C8	120.40 (19)
N13—Co1—Cl1	109.05 (5)	C4—C9—N3	130.56 (17)
N3—Co1—Cl1	110.62 (5)	C8—C9—N3	109.01 (16)
N13—Co1—Cl2	111.21 (6)	C12—N11—C18	107.8 (2)
N3—Co1—Cl2	107.64 (5)	C12—N11—H11A	126.1
Cl1—Co1—Cl2	111.96 (3)	C18—N11—H11A	126.1
C2—N1—C8	108.03 (16)	N13—C12—N11	112.8 (2)
C2—N1—H1A	126.0	N13—C12—H12A	123.6
C8—N1—H1A	126.0	N11—C12—H12A	123.6
N1—C2—N3	112.95 (19)	C12—N13—C19	105.10 (19)
N1—C2—H2A	123.5	C12—N13—Co1	126.14 (15)
N3—C2—H2A	123.5	C19—N13—Co1	128.62 (15)
C2—N3—C9	104.97 (16)	C19—C14—C15	116.8 (3)
C2—N3—Co1	127.73 (15)	C19—C14—H14A	121.6
C9—N3—Co1	126.35 (12)	C15—C14—H14A	121.6
C5—C4—C9	117.36 (19)	C16—C15—C14	121.6 (3)
C5—C4—H4A	121.3	C16—C15—H15A	119.2
C9—C4—H4A	121.3	C14—C15—H15A	119.2
C4—C5—C6	121.6 (2)	C17—C16—C15	122.3 (2)
C4—C5—H5A	119.2	C17—C16—H16A	118.8
C6—C5—H5A	119.2	C15—C16—H16A	118.8
C7—C6—C5	121.6 (2)	C16—C17—C18	116.1 (3)
C7—C6—H6A	119.2	C16—C17—H17A	121.9
C5—C6—H6A	119.2	C18—C17—H17A	121.9
C6—C7—C8	116.6 (2)	N11—C18—C19	105.44 (19)
C6—C7—H7A	121.7	N11—C18—C17	132.7 (3)
C8—C7—H7A	121.7	C19—C18—C17	121.8 (3)
C7—C8—N1	132.52 (19)	C14—C19—C18	121.3 (2)
C7—C8—C9	122.43 (19)	C14—C19—N13	129.8 (2)
N1—C8—C9	105.03 (18)	C18—C19—N13	108.9 (2)
C8—N1—C2—N3	0.7 (3)	C18—N11—C12—N13	0.3 (3)
N1—C2—N3—C9	−0.5 (2)	N11—C12—N13—C19	0.2 (3)
N1—C2—N3—Co1	−169.82 (14)	N11—C12—N13—Co1	176.22 (16)
N13—Co1—N3—C2	−121.62 (18)	N3—Co1—N13—C12	25.3 (2)
Cl1—Co1—N3—C2	−3.42 (19)	Cl1—Co1—N13—C12	−93.92 (19)
Cl2—Co1—N3—C2	119.18 (17)	Cl2—Co1—N13—C12	142.14 (18)
N13—Co1—N3—C9	71.20 (17)	N3—Co1—N13—C19	−159.58 (16)
Cl1—Co1—N3—C9	−170.60 (15)	Cl1—Co1—N13—C19	81.18 (17)
Cl2—Co1—N3—C9	−48.00 (17)	Cl2—Co1—N13—C19	−42.76 (18)
C9—C4—C5—C6	−0.2 (4)	C19—C14—C15—C16	0.1 (4)
C4—C5—C6—C7	0.2 (4)	C14—C15—C16—C17	0.4 (5)
C5—C6—C7—C8	−0.3 (4)	C15—C16—C17—C18	−0.1 (4)
C6—C7—C8—N1	−177.9 (2)	C12—N11—C18—C19	−0.6 (3)
C6—C7—C8—C9	0.3 (3)	C12—N11—C18—C17	179.8 (3)
C2—N1—C8—C7	177.8 (2)	C16—C17—C18—N11	178.8 (3)
C2—N1—C8—C9	−0.6 (2)	C16—C17—C18—C19	−0.7 (4)
C5—C4—C9—C8	0.2 (3)	C15—C14—C19—C18	−0.9 (3)
C5—C4—C9—N3	177.8 (2)	C15—C14—C19—N13	−179.8 (2)
C7—C8—C9—C4	−0.3 (3)	N11—C18—C19—C14	−178.4 (2)
N1—C8—C9—C4	178.34 (19)	C17—C18—C19—C14	1.2 (3)
C7—C8—C9—N3	−178.31 (19)	N11—C18—C19—N13	0.7 (2)
N1—C8—C9—N3	0.3 (2)	C17—C18—C19—N13	−179.7 (2)
C2—N3—C9—C4	−177.7 (2)	C12—N13—C19—C14	178.5 (2)
Co1—N3—C9—C4	−8.2 (3)	Co1—N13—C19—C14	2.6 (3)
C2—N3—C9—C8	0.1 (2)	C12—N13—C19—C18	−0.6 (2)
Co1—N3—C9—C8	169.63 (14)	Co1—N13—C19—C18	−176.47 (14)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···Cl2^i	0.86	2.60	3.2712 (18)	136
N11—H11A···Cl1^ii	0.86	2.50	3.258 (2)	147

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