Monoclinic form of di­chloro­bis­(quinoline-N)­cobalt(II)

In the structure of the title complex, [CoCl₂(C₉H₇N)₂], the Co atom is coordinated by two chloride ligands and by two N atoms from two quinoline ligands. The geometry around the Co atom is slightly distorted tetrahedral, with Co-N bond lengths of 2.0697 (18) Å, Co-Cl bond lengths of 2.2445 (7) Å, and N-Co-N and Cl-Co-Cl bond angles of 107.16 (10) and 113.44 (4)°, respectively. The molecule has twofold rotation symmetry.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.029
• wR factor = 0.081
• Data-to-parameter ratio = 13.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

---

Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: SHELXTL XPREP (Siemens, 1994); program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL (Sheldrick, 1997); software used to prepare material for publication: SHELXTL.

dichlorobis(quinoline-N)cobalt(II)

Crystal data

[CoCl2(C9H7N)2]	F(000) = 394
Mr = 388.14	Dx = 1.604 Mg m^−3
Monoclinic, P2/n	Mo Kα radiation, λ = 0.71073 Å
a = 7.7864 (8) Å	Cell parameters from 2138 reflections
b = 7.0874 (7) Å	θ = 2.8–25.0°
c = 14.5616 (15) Å	µ = 1.40 mm^−1
β = 90.174 (2)°	T = 293 K
V = 803.58 (14) Å^3	Sheet, purple
Z = 2	0.24 × 0.18 × 0.10 mm

Data collection

Siemens SMART CCD diffractometer	1401 independent reflections
Radiation source: fine-focus sealed tube	1202 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
ω scans	θmax = 25.0°, θmin = 2.8°
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	h = −8→9
Tmin = 0.673, Tmax = 0.869	k = −8→7
2782 measured reflections	l = −13→17

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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.081	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0483P)^2 + 0.1707P] where P = (Fo^2 + 2Fc^2)/3
1401 reflections	(Δ/σ)max = 0.006
105 parameters	Δρmax = 0.22 e Å^−3
0 restraints	Δρmin = −0.32 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
Co	0.2500	0.30796 (6)	0.2500	0.03620 (17)
Cl	0.00916 (9)	0.13418 (10)	0.25389 (4)	0.0511 (2)
N	0.2226 (3)	0.4813 (3)	0.36339 (12)	0.0346 (4)
C1	0.1539 (3)	0.6516 (3)	0.35280 (17)	0.0425 (6)
H1	0.1247	0.6893	0.2936	0.051*
C2	0.1224 (4)	0.7778 (3)	0.42432 (19)	0.0480 (6)
H2	0.0740	0.8954	0.4126	0.058*
C3	0.1638 (4)	0.7254 (3)	0.51173 (19)	0.0464 (6)
H3	0.1449	0.8075	0.5605	0.056*
C5	0.2784 (4)	0.4821 (4)	0.61718 (16)	0.0477 (7)
H5	0.2639	0.5618	0.6673	0.057*
C4	0.2355 (3)	0.5460 (3)	0.52753 (15)	0.0361 (5)
C7	0.3650 (4)	0.1845 (4)	0.55494 (18)	0.0464 (6)
H7	0.4072	0.0634	0.5648	0.056*
C6	0.3404 (4)	0.3051 (4)	0.63000 (17)	0.0483 (7)
H6	0.3668	0.2636	0.6890	0.058*
C8	0.3280 (3)	0.2417 (4)	0.46766 (16)	0.0405 (6)
H8	0.3459	0.1603	0.4185	0.049*
C9	0.2625 (3)	0.4247 (3)	0.45214 (14)	0.0319 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.0497 (3)	0.0354 (3)	0.0234 (2)	0.000	−0.00188 (19)	0.000
Cl	0.0620 (5)	0.0537 (4)	0.0376 (4)	−0.0154 (3)	0.0020 (3)	0.0023 (3)
N	0.0417 (11)	0.0349 (10)	0.0271 (9)	0.0022 (8)	−0.0024 (8)	−0.0009 (8)
C1	0.0480 (15)	0.0445 (13)	0.0350 (13)	0.0070 (11)	−0.0011 (11)	0.0049 (10)
C2	0.0590 (17)	0.0330 (13)	0.0519 (16)	0.0079 (12)	0.0055 (13)	0.0016 (11)
C3	0.0615 (17)	0.0347 (13)	0.0429 (14)	−0.0025 (12)	0.0093 (13)	−0.0088 (11)
C5	0.0609 (17)	0.0561 (16)	0.0261 (12)	−0.0030 (13)	−0.0015 (11)	−0.0081 (11)
C4	0.0393 (13)	0.0390 (13)	0.0301 (11)	−0.0048 (10)	0.0000 (9)	−0.0052 (9)
C7	0.0521 (16)	0.0518 (15)	0.0354 (13)	0.0129 (12)	0.0012 (12)	0.0086 (11)
C6	0.0511 (16)	0.0671 (18)	0.0267 (12)	0.0033 (13)	−0.0043 (11)	0.0061 (12)
C8	0.0510 (15)	0.0408 (12)	0.0298 (12)	0.0084 (11)	0.0022 (10)	−0.0004 (10)
C9	0.0358 (12)	0.0352 (11)	0.0246 (10)	−0.0002 (10)	0.0003 (9)	−0.0004 (9)

Geometric parameters (Å, º)

Co—N	2.0697 (18)	C3—C4	1.407 (3)
Co—N^i	2.0697 (18)	C5—C6	1.357 (4)
Co—Cl	2.2445 (7)	C5—C4	1.421 (3)
Co—Cl^i	2.2445 (7)	C4—C9	1.411 (3)
N—C1	1.329 (3)	C7—C8	1.364 (3)
N—C9	1.388 (3)	C7—C6	1.401 (4)
C1—C2	1.395 (4)	C8—C9	1.412 (3)
C2—C3	1.364 (4)
N—Co—N^i	107.16 (10)	C2—C3—C4	119.4 (2)
N—Co—Cl	102.56 (6)	C6—C5—C4	120.3 (2)
N^i—Co—Cl	115.72 (5)	C9—C4—C3	118.9 (2)
N—Co—Cl^i	115.72 (5)	C9—C4—C5	119.1 (2)
N^i—Co—Cl^i	102.56 (6)	C3—C4—C5	122.0 (2)
Cl—Co—Cl^i	113.44 (4)	C8—C7—C6	121.1 (2)
C1—N—C9	117.4 (2)	C5—C6—C7	120.4 (2)
C1—N—Co	119.27 (16)	C7—C8—C9	119.8 (2)
C9—N—Co	123.23 (14)	N—C9—C4	121.0 (2)
N—C1—C2	124.6 (2)	N—C9—C8	119.64 (19)
C3—C2—C1	118.7 (2)	C4—C9—C8	119.3 (2)

Symmetry code: (i) −x+1/2, y, −z+1/2.