Download citation
Download citation
link to html
The title compound, [Co(C13H15BrNO)2], is a mononuclear cobalt(II) complex. The CoII ion in the complex is four-coordinated by two Schiff base ligands, forming a tetra­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806043364/ci2197sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806043364/ci2197Isup2.hkl
Contains datablock I

CCDC reference: 629307

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.052
  • wR factor = 0.166
  • Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96 PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 1 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O2 .. 5.61 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - N1 .. 5.32 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - N2 .. 5.89 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Bis[4-bromo-2-(cyclohexyliminomethyl)phenolato]cobalt(II) top
Crystal data top
[Co(C13H15BrNO)2]F(000) = 2504
Mr = 621.27Dx = 1.609 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 6552 reflections
a = 14.979 (1) Åθ = 2.5–25.3°
b = 13.609 (1) ŵ = 3.81 mm1
c = 25.164 (1) ÅT = 298 K
V = 5129.7 (5) Å3Block, red
Z = 80.18 × 0.15 × 0.13 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
5883 independent reflections
Radiation source: fine-focus sealed tube3651 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.070
ω scansθmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1919
Tmin = 0.547, Tmax = 0.637k = 1717
56148 measured reflectionsl = 3232
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)] = 0.052Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.166H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0787P)2 + 6.1695P]
where P = (Fo2 + 2Fc2)/3
5883 reflections(Δ/σ)max = 0.001
301 parametersΔρmax = 1.10 e Å3
0 restraintsΔρmin = 0.73 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
Co10.14084 (4)0.41987 (4)0.19260 (2)0.04137 (18)
Br10.32262 (5)0.74268 (5)0.39878 (2)0.0776 (2)
Br20.11584 (6)0.10571 (6)0.01023 (3)0.0957 (3)
O10.2185 (2)0.4107 (2)0.25286 (16)0.0604 (9)
O20.1593 (2)0.3339 (3)0.13312 (16)0.0652 (10)
N10.1718 (3)0.5618 (3)0.17777 (16)0.0526 (10)
N20.0149 (3)0.3752 (3)0.20755 (15)0.0497 (9)
C10.2365 (3)0.5867 (3)0.26566 (19)0.0497 (11)
C20.2393 (3)0.4869 (4)0.2828 (2)0.0544 (12)
C30.2709 (4)0.4697 (4)0.3351 (2)0.0656 (14)
H30.27570.40530.34700.079*
C40.2946 (4)0.5443 (5)0.3684 (2)0.0645 (14)
H40.319 (4)0.534 (4)0.405 (2)0.077*
C50.2900 (4)0.6409 (4)0.3510 (2)0.0574 (13)
C60.2636 (3)0.6617 (4)0.2998 (2)0.0545 (12)
H60.26400.72640.28780.065*
C70.2088 (3)0.6170 (4)0.21283 (19)0.0505 (11)
H70.21870.68230.20360.061*
C80.1539 (3)0.6039 (4)0.1244 (2)0.0554 (13)
H80.16310.67520.12600.066*
C90.0573 (4)0.5841 (4)0.1098 (2)0.0602 (13)
H9A0.01840.61710.13490.072*
H9B0.04570.51410.11190.072*
C100.0368 (4)0.6204 (4)0.0535 (2)0.0662 (14)
H10A0.02440.60410.04440.079*
H10B0.04310.69130.05210.079*
C110.1001 (4)0.5733 (5)0.0134 (2)0.0760 (17)
H11A0.09090.50270.01310.091*
H11B0.08730.59830.02180.091*
C120.1955 (4)0.5953 (5)0.0276 (2)0.0757 (17)
H12A0.20600.66550.02480.091*
H12B0.23490.56240.00280.091*
C130.2172 (4)0.5615 (5)0.0842 (2)0.0662 (15)
H13A0.21430.49030.08570.079*
H13B0.27770.58110.09300.079*
C140.0058 (3)0.2802 (3)0.12522 (19)0.0493 (11)
C150.0946 (4)0.2901 (3)0.1068 (2)0.0538 (12)
C160.1145 (4)0.2472 (4)0.0572 (2)0.0653 (15)
H160.17150.25550.04310.078*
C170.0536 (4)0.1942 (4)0.0292 (2)0.0663 (15)
H170.06960.16640.00320.080*
C180.0316 (4)0.1816 (4)0.0485 (2)0.0638 (14)
C190.0550 (4)0.2245 (4)0.0958 (2)0.0585 (13)
H190.11270.21630.10870.070*
C200.0266 (3)0.3193 (4)0.17500 (19)0.0517 (12)
H200.08440.30170.18450.062*
C210.0331 (3)0.4027 (3)0.25680 (19)0.0510 (11)
H210.09660.38830.25190.061*
C220.0229 (4)0.5108 (4)0.2673 (2)0.0589 (13)
H22A0.04930.54790.23840.071*
H22B0.04000.52750.26920.071*
C230.0690 (4)0.5384 (4)0.3200 (2)0.0725 (16)
H23A0.06030.60780.32710.087*
H23B0.13270.52640.31710.087*
C240.0312 (5)0.4786 (5)0.3651 (2)0.0802 (18)
H24A0.03190.49290.36910.096*
H24B0.06110.49610.39800.096*
C250.0437 (5)0.3717 (5)0.3544 (2)0.0833 (19)
H25A0.10690.35690.35260.100*
H25B0.01810.33390.38330.100*
C260.0010 (4)0.3422 (4)0.3020 (2)0.0690 (15)
H26A0.06510.35090.30510.083*
H26B0.01060.27330.29500.083*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0384 (3)0.0371 (3)0.0486 (3)0.0030 (2)0.0009 (3)0.0032 (3)
Br10.0891 (5)0.0813 (4)0.0626 (4)0.0035 (3)0.0207 (3)0.0051 (3)
Br20.1141 (6)0.1047 (6)0.0682 (4)0.0190 (4)0.0058 (4)0.0278 (4)
O10.060 (2)0.0457 (19)0.075 (2)0.0017 (16)0.0160 (18)0.0050 (18)
O20.054 (2)0.064 (2)0.078 (3)0.0006 (18)0.0129 (19)0.009 (2)
N10.053 (2)0.049 (2)0.055 (2)0.0024 (18)0.0082 (19)0.0096 (19)
N20.051 (2)0.050 (2)0.048 (2)0.0021 (18)0.0048 (18)0.0009 (18)
C10.045 (3)0.052 (3)0.051 (3)0.002 (2)0.004 (2)0.008 (2)
C20.042 (3)0.060 (3)0.062 (3)0.001 (2)0.004 (2)0.013 (3)
C30.067 (4)0.063 (3)0.067 (4)0.003 (3)0.008 (3)0.019 (3)
C40.060 (3)0.081 (4)0.052 (3)0.000 (3)0.013 (3)0.010 (3)
C50.058 (3)0.063 (3)0.051 (3)0.001 (3)0.006 (2)0.003 (2)
C60.044 (3)0.061 (3)0.058 (3)0.001 (2)0.004 (2)0.001 (2)
C70.050 (3)0.049 (3)0.053 (3)0.000 (2)0.003 (2)0.006 (2)
C80.060 (3)0.050 (3)0.057 (3)0.002 (2)0.013 (2)0.008 (2)
C90.061 (3)0.061 (3)0.060 (3)0.006 (3)0.011 (3)0.002 (2)
C100.061 (3)0.071 (3)0.066 (4)0.002 (3)0.020 (3)0.000 (3)
C110.090 (4)0.079 (4)0.059 (3)0.005 (3)0.018 (3)0.008 (3)
C120.071 (4)0.095 (5)0.060 (4)0.004 (3)0.001 (3)0.011 (3)
C130.051 (3)0.086 (4)0.062 (3)0.006 (3)0.008 (3)0.018 (3)
C140.055 (3)0.049 (3)0.044 (3)0.003 (2)0.005 (2)0.000 (2)
C150.060 (3)0.044 (3)0.058 (3)0.002 (2)0.010 (3)0.006 (2)
C160.068 (3)0.062 (3)0.066 (3)0.008 (3)0.023 (3)0.001 (3)
C170.087 (4)0.064 (3)0.048 (3)0.008 (3)0.017 (3)0.005 (2)
C180.082 (4)0.059 (3)0.050 (3)0.003 (3)0.002 (3)0.004 (2)
C190.064 (3)0.059 (3)0.053 (3)0.004 (3)0.006 (3)0.002 (2)
C200.051 (3)0.052 (3)0.052 (3)0.001 (2)0.007 (2)0.000 (2)
C210.048 (3)0.057 (3)0.048 (3)0.001 (2)0.006 (2)0.005 (2)
C220.062 (3)0.058 (3)0.057 (3)0.003 (3)0.001 (2)0.004 (2)
C230.084 (4)0.063 (3)0.070 (4)0.002 (3)0.006 (3)0.020 (3)
C240.092 (5)0.095 (5)0.054 (3)0.005 (4)0.001 (3)0.017 (3)
C250.107 (5)0.088 (5)0.055 (3)0.017 (4)0.014 (3)0.006 (3)
C260.088 (4)0.060 (3)0.059 (3)0.005 (3)0.011 (3)0.006 (3)
Geometric parameters (Å, º) top
Co1—O11.915 (4)C11—H11B0.97
Co1—O21.920 (4)C12—C131.530 (8)
Co1—N22.017 (4)C12—H12A0.97
Co1—N12.021 (4)C12—H12B0.97
Br1—C51.897 (5)C13—H13A0.97
Br2—C181.894 (6)C13—H13B0.97
O1—C21.318 (6)C14—C191.396 (7)
O2—C151.317 (6)C14—C151.414 (7)
N1—C71.284 (6)C14—C201.445 (7)
N1—C81.485 (6)C15—C161.410 (7)
N2—C201.280 (6)C16—C171.361 (8)
N2—C211.481 (6)C16—H160.93
C1—C61.395 (7)C17—C181.377 (8)
C1—C21.426 (7)C17—H170.93
C1—C71.452 (6)C18—C191.371 (7)
C2—C31.418 (7)C19—H190.93
C3—C41.364 (8)C20—H200.93
C3—H30.93C21—C261.494 (7)
C4—C51.387 (8)C21—C221.502 (7)
C4—H41.00 (6)C21—H210.98
C5—C61.378 (7)C22—C231.541 (7)
C6—H60.93C22—H22A0.97
C7—H70.93C22—H22B0.97
C8—C131.502 (8)C23—C241.508 (9)
C8—C91.517 (7)C23—H23A0.97
C8—H80.98C23—H23B0.97
C9—C101.531 (7)C24—C251.491 (9)
C9—H9A0.97C24—H24A0.97
C9—H9B0.97C24—H24B0.97
C10—C111.525 (8)C25—C261.532 (8)
C10—H10A0.97C25—H25A0.97
C10—H10B0.97C25—H25B0.97
C11—C121.504 (9)C26—H26A0.97
C11—H11A0.97C26—H26B0.97
O1—Co1—O2119.36 (16)H12A—C12—H12B108.0
O1—Co1—N2113.61 (16)C8—C13—C12112.1 (5)
O2—Co1—N295.54 (16)C8—C13—H13A109.2
O1—Co1—N193.94 (15)C12—C13—H13A109.2
O2—Co1—N1113.92 (17)C8—C13—H13B109.2
N2—Co1—N1122.49 (17)C12—C13—H13B109.2
C2—O1—Co1123.0 (3)H13A—C13—H13B107.9
C15—O2—Co1124.2 (3)C19—C14—C15119.4 (5)
C7—N1—C8118.3 (4)C19—C14—C20116.1 (5)
C7—N1—Co1122.1 (3)C15—C14—C20124.4 (5)
C8—N1—Co1119.6 (3)O2—C15—C16118.4 (5)
C20—N2—C21116.7 (4)O2—C15—C14124.8 (5)
C20—N2—Co1121.0 (3)C16—C15—C14116.7 (5)
C21—N2—Co1122.3 (3)C17—C16—C15122.4 (5)
C6—C1—C2120.2 (4)C17—C16—H16118.8
C6—C1—C7116.0 (4)C15—C16—H16118.8
C2—C1—C7123.7 (5)C16—C17—C18120.3 (5)
O1—C2—C3118.6 (5)C16—C17—H17119.9
O1—C2—C1124.7 (4)C18—C17—H17119.9
C3—C2—C1116.5 (5)C19—C18—C17119.4 (5)
C4—C3—C2122.4 (5)C19—C18—Br2120.3 (5)
C4—C3—H3118.8C17—C18—Br2120.3 (4)
C2—C3—H3118.8C18—C19—C14121.6 (5)
C3—C4—C5119.9 (5)C18—C19—H19119.2
C3—C4—H4124 (3)C14—C19—H19119.2
C5—C4—H4116 (3)N2—C20—C14127.6 (5)
C6—C5—C4120.2 (5)N2—C20—H20116.2
C6—C5—Br1121.1 (4)C14—C20—H20116.2
C4—C5—Br1118.6 (4)N2—C21—C26109.4 (4)
C5—C6—C1120.7 (5)N2—C21—C22110.2 (4)
C5—C6—H6119.7C26—C21—C22111.8 (4)
C1—C6—H6119.7N2—C21—H21108.5
N1—C7—C1125.8 (5)C26—C21—H21108.5
N1—C7—H7117.1C22—C21—H21108.5
C1—C7—H7117.1C21—C22—C23110.1 (4)
N1—C8—C13110.3 (4)C21—C22—H22A109.6
N1—C8—C9108.9 (4)C23—C22—H22A109.6
C13—C8—C9111.7 (4)C21—C22—H22B109.6
N1—C8—H8108.6C23—C22—H22B109.6
C13—C8—H8108.6H22A—C22—H22B108.2
C9—C8—H8108.6C24—C23—C22110.4 (5)
C8—C9—C10111.0 (5)C24—C23—H23A109.6
C8—C9—H9A109.4C22—C23—H23A109.6
C10—C9—H9A109.4C24—C23—H23B109.6
C8—C9—H9B109.4C22—C23—H23B109.6
C10—C9—H9B109.4H23A—C23—H23B108.1
H9A—C9—H9B108.0C25—C24—C23110.1 (5)
C11—C10—C9110.5 (5)C25—C24—H24A109.6
C11—C10—H10A109.5C23—C24—H24A109.6
C9—C10—H10A109.5C25—C24—H24B109.6
C11—C10—H10B109.5C23—C24—H24B109.6
C9—C10—H10B109.5H24A—C24—H24B108.2
H10A—C10—H10B108.1C24—C25—C26110.9 (5)
C12—C11—C10110.5 (5)C24—C25—H25A109.5
C12—C11—H11A109.6C26—C25—H25A109.5
C10—C11—H11A109.6C24—C25—H25B109.5
C12—C11—H11B109.6C26—C25—H25B109.5
C10—C11—H11B109.6H25A—C25—H25B108.1
H11A—C11—H11B108.1C21—C26—C25111.2 (5)
C11—C12—C13111.3 (5)C21—C26—H26A109.4
C11—C12—H12A109.4C25—C26—H26A109.4
C13—C12—H12A109.4C21—C26—H26B109.4
C11—C12—H12B109.4C25—C26—H26B109.4
C13—C12—H12B109.4H26A—C26—H26B108.0
O2—Co1—O1—C2148.5 (4)Co1—N1—C8—C952.2 (5)
N2—Co1—O1—C2100.0 (4)N1—C8—C9—C10176.4 (4)
N1—Co1—O1—C228.2 (4)C13—C8—C9—C1054.4 (6)
O1—Co1—O2—C15138.6 (4)C8—C9—C10—C1156.5 (6)
N2—Co1—O2—C1517.5 (4)C9—C10—C11—C1257.7 (7)
N1—Co1—O2—C15111.8 (4)C10—C11—C12—C1356.5 (7)
O1—Co1—N1—C717.9 (4)N1—C8—C13—C12174.6 (4)
O2—Co1—N1—C7142.5 (4)C9—C8—C13—C1253.4 (6)
N2—Co1—N1—C7103.4 (4)C11—C12—C13—C854.7 (7)
O1—Co1—N1—C8160.5 (4)Co1—O2—C15—C16165.9 (4)
O2—Co1—N1—C835.8 (4)Co1—O2—C15—C1416.0 (7)
N2—Co1—N1—C878.2 (4)C19—C14—C15—O2174.2 (5)
O1—Co1—N2—C20135.2 (4)C20—C14—C15—O21.8 (8)
O2—Co1—N2—C209.7 (4)C19—C14—C15—C163.9 (7)
N1—Co1—N2—C20113.3 (4)C20—C14—C15—C16180.0 (5)
O1—Co1—N2—C2143.1 (4)O2—C15—C16—C17174.9 (5)
O2—Co1—N2—C21168.6 (3)C14—C15—C16—C173.3 (8)
N1—Co1—N2—C2168.4 (4)C15—C16—C17—C180.8 (9)
Co1—O1—C2—C3159.1 (4)C16—C17—C18—C191.2 (8)
Co1—O1—C2—C124.1 (7)C16—C17—C18—Br2178.8 (4)
C6—C1—C2—O1177.1 (5)C17—C18—C19—C140.5 (8)
C7—C1—C2—O10.9 (8)Br2—C18—C19—C14179.5 (4)
C6—C1—C2—C30.2 (7)C15—C14—C19—C182.1 (8)
C7—C1—C2—C3177.9 (5)C20—C14—C19—C18178.5 (5)
O1—C2—C3—C4179.4 (5)C21—N2—C20—C14178.3 (5)
C1—C2—C3—C42.3 (8)Co1—N2—C20—C140.0 (7)
C2—C3—C4—C51.4 (9)C19—C14—C20—N2176.9 (5)
C3—C4—C5—C61.6 (8)C15—C14—C20—N26.9 (8)
C3—C4—C5—Br1179.5 (4)C20—N2—C21—C26102.1 (5)
C4—C5—C6—C13.7 (8)Co1—N2—C21—C2676.3 (5)
Br1—C5—C6—C1177.5 (4)C20—N2—C21—C22134.7 (5)
C2—C1—C6—C52.7 (7)Co1—N2—C21—C2247.0 (5)
C7—C1—C6—C5179.1 (5)N2—C21—C22—C23177.3 (4)
C8—N1—C7—C1175.7 (4)C26—C21—C22—C2355.4 (6)
Co1—N1—C7—C12.7 (7)C21—C22—C23—C2457.1 (6)
C6—C1—C7—N1171.3 (5)C22—C23—C24—C2558.8 (7)
C2—C1—C7—N110.5 (8)C23—C24—C25—C2658.0 (8)
C7—N1—C8—C13107.7 (5)N2—C21—C26—C25177.3 (5)
Co1—N1—C8—C1370.7 (5)C22—C21—C26—C2555.0 (7)
C7—N1—C8—C9129.4 (5)C24—C25—C26—C2156.1 (7)
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds