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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.
Supporting information
CCDC reference: 177185
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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)
top
Crystal data top
[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) Å3 | Sheet, purple |
Z = 2 | 0.24 × 0.18 × 0.10 mm |
Data collection top
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 top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.029 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.081 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0483P)2 + 0.1707P] where P = (Fo2 + 2Fc2)/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 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 | 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 (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
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) top
Co—N | 2.0697 (18) | C3—C4 | 1.407 (3) |
Co—Ni | 2.0697 (18) | C5—C6 | 1.357 (4) |
Co—Cl | 2.2445 (7) | C5—C4 | 1.421 (3) |
Co—Cli | 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—Ni | 107.16 (10) | C2—C3—C4 | 119.4 (2) |
N—Co—Cl | 102.56 (6) | C6—C5—C4 | 120.3 (2) |
Ni—Co—Cl | 115.72 (5) | C9—C4—C3 | 118.9 (2) |
N—Co—Cli | 115.72 (5) | C9—C4—C5 | 119.1 (2) |
Ni—Co—Cli | 102.56 (6) | C3—C4—C5 | 122.0 (2) |
Cl—Co—Cli | 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. |
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