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The title Schiff base compound, [Co(C13H10BrN2O)(CH3O)]ClO4, is a mononuclear cobalt(III) compound. The CoIII ion is coordinated by two N atoms and one O atom from a Schiff base ligand, and by another O atom from a coordinated methano­late ligand, giving an approximately square-planar geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805007737/ci6545sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805007737/ci6545Isup2.hkl
Contains datablock I

CCDC reference: 270272

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in solvent or counterion
  • R factor = 0.047
  • wR factor = 0.134
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O6 .. 2.66 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O6 .. O5' .. 2.73 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact N1 .. O2' .. 2.85 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact O2 .. C14 .. 2.91 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 44.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 4 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 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato- κ3O,N,N']methoxocobalt(III) perchlorate top
Crystal data top
[Co(C13H10BrN2O)(CH3O)]ClO4F(000) = 952
Mr = 479.55Dx = 1.834 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4575 reflections
a = 7.194 (2) Åθ = 2.4–24.7°
b = 19.119 (2) ŵ = 3.48 mm1
c = 12.694 (2) ÅT = 298 K
β = 95.846 (2)°Block, brown
V = 1736.9 (6) Å30.23 × 0.10 × 0.08 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
4190 independent reflections
Radiation source: fine-focus sealed tube2962 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
ω scansθmax = 28.3°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.497, Tmax = 0.761k = 2525
20032 measured reflectionsl = 1616
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)] = 0.047Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.134H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0602P)2 + 1.7215P]
where P = (Fo2 + 2Fc2)/3
4190 reflections(Δ/σ)max = 0.001
263 parametersΔρmax = 0.62 e Å3
42 restraintsΔρmin = 1.00 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*/UeqOcc. (<1)
Co10.36110 (7)0.12251 (2)0.50987 (4)0.03624 (15)
Br10.20441 (10)0.06393 (4)1.06605 (4)0.0928 (3)
Cl10.84699 (15)0.15842 (6)0.45626 (9)0.0582 (3)
O10.3860 (4)0.05103 (14)0.6141 (2)0.0519 (7)
O21.0011 (14)0.1120 (7)0.4852 (11)0.080 (4)0.516 (19)
O30.788 (2)0.1535 (8)0.3481 (7)0.100 (5)0.516 (19)
O40.9158 (17)0.2275 (4)0.4866 (7)0.075 (3)0.516 (19)
O50.7042 (11)0.1414 (7)0.5215 (9)0.078 (3)0.516 (19)
O2'1.0082 (16)0.1334 (8)0.5170 (13)0.095 (5)0.484 (19)
O3'0.873 (2)0.1587 (7)0.3458 (6)0.078 (4)0.484 (19)
O4'0.785 (3)0.2270 (4)0.4821 (8)0.101 (6)0.484 (19)
O5'0.6936 (11)0.1110 (6)0.4685 (14)0.085 (4)0.484 (19)
O60.3617 (4)0.05008 (14)0.3966 (2)0.0532 (7)
N10.3427 (5)0.19660 (17)0.6127 (3)0.0500 (8)
N20.3395 (5)0.20158 (18)0.4077 (3)0.0498 (8)
C10.3446 (6)0.0567 (2)0.7130 (3)0.0472 (9)
C20.3289 (7)0.0037 (2)0.7721 (4)0.0631 (12)
H20.34570.04690.74060.076*
C30.2889 (7)0.0016 (3)0.8762 (4)0.0665 (13)
H30.27940.04290.91410.080*
C40.2634 (7)0.0613 (3)0.9231 (3)0.0618 (12)
C50.2762 (7)0.1218 (3)0.8692 (4)0.0588 (11)
H50.25860.16420.90260.071*
C60.3159 (6)0.1213 (2)0.7628 (3)0.0486 (9)
C70.3194 (6)0.1879 (2)0.7100 (4)0.0527 (10)
H70.30350.22770.75020.063*
C80.3350 (8)0.2674 (2)0.5694 (4)0.0675 (13)
H8A0.44500.29330.59750.081*
H8B0.22580.29140.59030.081*
C90.3260 (6)0.2649 (2)0.4510 (4)0.0534 (10)
C100.3080 (7)0.3244 (3)0.3901 (5)0.0721 (14)
H100.29800.36810.42130.087*
C110.3051 (8)0.3181 (3)0.2820 (5)0.0851 (17)
H110.29190.35760.23920.102*
C120.3217 (8)0.2534 (3)0.2377 (4)0.0753 (15)
H120.32230.24850.16480.090*
C130.3374 (7)0.1963 (2)0.3023 (4)0.0624 (12)
H130.34700.15220.27230.075*
C140.1874 (9)0.0142 (3)0.3546 (5)0.0848 (17)
H14A0.21440.01860.30100.127*
H14B0.09890.04810.32460.127*
H14C0.13590.01020.41100.127*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0441 (3)0.0309 (2)0.0346 (3)0.0044 (2)0.00835 (19)0.0013 (2)
Br10.1131 (5)0.1240 (6)0.0446 (3)0.0133 (4)0.0252 (3)0.0001 (3)
Cl10.0576 (6)0.0568 (6)0.0614 (7)0.0003 (5)0.0119 (5)0.0035 (5)
O10.0718 (19)0.0427 (15)0.0434 (15)0.0114 (13)0.0163 (14)0.0005 (12)
O20.044 (5)0.073 (6)0.124 (11)0.006 (4)0.010 (5)0.007 (6)
O30.111 (11)0.126 (9)0.060 (6)0.038 (8)0.008 (5)0.012 (5)
O40.070 (6)0.060 (4)0.095 (6)0.007 (4)0.011 (5)0.004 (4)
O50.047 (4)0.104 (8)0.086 (7)0.000 (4)0.024 (4)0.004 (6)
O2'0.061 (6)0.149 (14)0.071 (7)0.028 (7)0.016 (5)0.017 (8)
O3'0.098 (10)0.078 (6)0.056 (5)0.007 (6)0.004 (5)0.009 (4)
O4'0.168 (16)0.050 (5)0.084 (6)0.013 (7)0.010 (8)0.011 (4)
O5'0.046 (4)0.066 (6)0.143 (11)0.003 (4)0.015 (5)0.005 (6)
O60.0671 (19)0.0486 (16)0.0449 (16)0.0073 (14)0.0104 (14)0.0039 (12)
N10.054 (2)0.0415 (18)0.055 (2)0.0029 (15)0.0055 (16)0.0026 (15)
N20.0445 (18)0.0483 (19)0.057 (2)0.0030 (15)0.0077 (15)0.0067 (16)
C10.051 (2)0.046 (2)0.045 (2)0.0050 (17)0.0112 (18)0.0012 (17)
C20.088 (3)0.050 (2)0.055 (3)0.013 (2)0.022 (2)0.002 (2)
C30.089 (3)0.062 (3)0.053 (3)0.008 (2)0.025 (2)0.012 (2)
C40.065 (3)0.084 (3)0.038 (2)0.005 (2)0.010 (2)0.001 (2)
C50.064 (3)0.064 (3)0.049 (2)0.002 (2)0.010 (2)0.014 (2)
C60.051 (2)0.055 (2)0.041 (2)0.0004 (18)0.0096 (17)0.0049 (18)
C70.058 (2)0.046 (2)0.054 (2)0.0004 (19)0.0076 (19)0.0130 (19)
C80.092 (4)0.036 (2)0.073 (3)0.003 (2)0.005 (3)0.000 (2)
C90.046 (2)0.044 (2)0.070 (3)0.0012 (17)0.006 (2)0.006 (2)
C100.080 (3)0.048 (3)0.087 (4)0.002 (2)0.004 (3)0.016 (3)
C110.094 (4)0.066 (3)0.093 (4)0.001 (3)0.001 (3)0.040 (3)
C120.087 (4)0.074 (4)0.065 (3)0.002 (3)0.005 (3)0.025 (3)
C130.071 (3)0.061 (3)0.056 (3)0.003 (2)0.008 (2)0.011 (2)
C140.106 (5)0.072 (3)0.075 (4)0.016 (3)0.004 (3)0.004 (3)
Geometric parameters (Å, º) top
Co1—O11.898 (3)C2—H20.93
Co1—N11.940 (3)C3—C41.362 (7)
Co1—N21.987 (3)C3—H30.93
Co1—O61.996 (3)C4—C51.352 (7)
Br1—C41.906 (4)C5—C61.408 (6)
Cl1—O31.397 (8)C5—H50.93
Cl1—O2'1.409 (9)C6—C71.441 (6)
Cl1—O51.422 (7)C7—H70.93
Cl1—O4'1.433 (8)C8—C91.499 (7)
Cl1—O3'1.433 (8)C8—H8A0.97
Cl1—O21.438 (8)C8—H8B0.97
Cl1—O41.448 (7)C9—C101.375 (6)
Cl1—O5'1.448 (7)C10—C111.376 (8)
O1—C11.324 (5)C10—H100.93
O6—C141.480 (6)C11—C121.369 (8)
N1—C71.274 (5)C11—H110.93
N1—C81.461 (5)C12—C131.364 (6)
N2—C91.337 (5)C12—H120.93
N2—C131.341 (6)C13—H130.93
C1—C21.388 (6)C14—H14A0.96
C1—C61.412 (5)C14—H14B0.96
C2—C31.382 (6)C14—H14C0.96
O1—Co1—N193.70 (13)C1—C2—H2119.0
O1—Co1—N2176.48 (14)C4—C3—C2119.6 (4)
N1—Co1—N282.96 (15)C4—C3—H3120.2
O1—Co1—O689.75 (12)C2—C3—H3120.2
N1—Co1—O6175.10 (13)C5—C4—C3121.0 (4)
N2—Co1—O693.65 (13)C5—C4—Br1119.5 (4)
O3—Cl1—O2'131.6 (9)C3—C4—Br1119.5 (4)
O3—Cl1—O5113.2 (6)C4—C5—C6120.7 (4)
O2'—Cl1—O5101.9 (8)C4—C5—H5119.7
O3—Cl1—O4'102.5 (8)C6—C5—H5119.7
O2'—Cl1—O4'116.3 (6)C5—C6—C1119.3 (4)
O5—Cl1—O4'79.4 (6)C5—C6—C7117.0 (4)
O2'—Cl1—O3'110.7 (7)C1—C6—C7123.7 (4)
O5—Cl1—O3'138.1 (6)N1—C7—C6125.2 (4)
O4'—Cl1—O3'107.2 (6)N1—C7—H7117.4
O3—Cl1—O2110.9 (7)C6—C7—H7117.4
O5—Cl1—O2107.1 (6)N1—C8—C9110.1 (4)
O4'—Cl1—O2139.1 (7)N1—C8—H8A109.6
O3'—Cl1—O294.4 (8)C9—C8—H8A109.6
O3—Cl1—O4112.5 (6)N1—C8—H8B109.6
O2'—Cl1—O485.6 (6)C9—C8—H8B109.6
O5—Cl1—O4107.6 (5)H8A—C8—H8B108.2
O3'—Cl1—O4100.5 (7)N2—C9—C10121.7 (5)
O2—Cl1—O4105.1 (5)N2—C9—C8116.3 (4)
O3—Cl1—O5'84.7 (7)C10—C9—C8122.0 (4)
O2'—Cl1—O5'108.8 (7)C9—C10—C11118.7 (5)
O4'—Cl1—O5'106.8 (6)C9—C10—H10120.7
O3'—Cl1—O5'106.5 (6)C11—C10—H10120.7
O2—Cl1—O5'99.4 (7)C12—C11—C10119.7 (5)
O4—Cl1—O5'141.7 (5)C12—C11—H11120.1
C1—O1—Co1126.0 (2)C10—C11—H11120.1
C14—O6—Co1121.1 (3)C13—C12—C11118.8 (5)
C7—N1—C8118.8 (4)C13—C12—H12120.6
C7—N1—Co1125.6 (3)C11—C12—H12120.6
C8—N1—Co1115.2 (3)N2—C13—C12122.1 (5)
C9—N2—C13119.0 (4)N2—C13—H13118.9
C9—N2—Co1115.1 (3)C12—C13—H13118.9
C13—N2—Co1125.9 (3)O6—C14—H14A109.5
O1—C1—C2118.9 (4)O6—C14—H14B109.5
O1—C1—C6123.6 (4)H14A—C14—H14B109.5
C2—C1—C6117.5 (4)O6—C14—H14C109.5
C3—C2—C1121.9 (4)H14A—C14—H14C109.5
C3—C2—H2119.0H14B—C14—H14C109.5
N1—Co1—O1—C116.6 (3)O1—C1—C6—C5178.7 (4)
O6—Co1—O1—C1159.9 (3)C2—C1—C6—C51.1 (6)
O1—Co1—O6—C1485.7 (3)O1—C1—C6—C73.1 (7)
N2—Co1—O6—C1495.2 (3)C2—C1—C6—C7177.1 (4)
O1—Co1—N1—C711.6 (4)C8—N1—C7—C6177.5 (4)
N2—Co1—N1—C7169.6 (4)Co1—N1—C7—C64.7 (6)
O1—Co1—N1—C8175.4 (3)C5—C6—C7—N1175.9 (4)
N2—Co1—N1—C83.5 (3)C1—C6—C7—N12.3 (7)
N1—Co1—N2—C90.9 (3)C7—N1—C8—C9168.4 (4)
O6—Co1—N2—C9177.3 (3)Co1—N1—C8—C95.1 (5)
N1—Co1—N2—C13179.0 (4)C13—N2—C9—C100.7 (6)
O6—Co1—N2—C132.6 (4)Co1—N2—C9—C10179.2 (4)
Co1—O1—C1—C2165.2 (3)C13—N2—C9—C8178.2 (4)
Co1—O1—C1—C615.0 (6)Co1—N2—C9—C81.8 (5)
O1—C1—C2—C3179.0 (5)N1—C8—C9—N24.5 (6)
C6—C1—C2—C30.8 (7)N1—C8—C9—C10176.6 (4)
C1—C2—C3—C40.2 (8)N2—C9—C10—C110.4 (7)
C2—C3—C4—C50.2 (8)C8—C9—C10—C11178.5 (5)
C2—C3—C4—Br1179.0 (4)C9—C10—C11—C120.6 (9)
C3—C4—C5—C60.1 (8)C10—C11—C12—C131.2 (9)
Br1—C4—C5—C6178.7 (3)C9—N2—C13—C120.1 (7)
C4—C5—C6—C10.8 (7)Co1—N2—C13—C12179.9 (4)
C4—C5—C6—C7177.5 (4)C11—C12—C13—N20.9 (8)
 

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