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The title compound, [Co(C13H10BrN2O)2]NO3, is a mononuclear cobalt(III) complex. The CoIII atom is coordinated by four N atoms and two O atoms of two Schiff base ligands, forming a slightly distorted octahedral coordination configuration.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805001182/su6156sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805001182/su6156Isup2.hkl
Contains datablock I

CCDC reference: 263563

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.039
  • wR factor = 0.105
  • Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N5 PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. Br2 .. 3.53 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SMART; data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.

Bis[4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato-κ3N,N',O]cobalt(III) nitrate top
Crystal data top
[Co(C13H10BrN2O)2]NO3Dx = 1.746 Mg m3
Mr = 701.22Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P42/nCell parameters from 6091 reflections
Hall symbol: -P 4bcθ = 2.3–24.0°
a = 17.610 (1) ŵ = 3.69 mm1
c = 17.206 (1) ÅT = 295 K
V = 5336.0 (5) Å3Block, brown
Z = 80.28 × 0.19 × 0.18 mm
F(000) = 2784
Data collection top
Bruker SMART CCD area-detector
diffractometer
6123 independent reflections
Radiation source: fine-focus sealed tube4296 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
φ and ω scansθmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2222
Tmin = 0.393, Tmax = 0.515k = 2222
60680 measured reflectionsl = 2222
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0459P)2 + 4.6927P]
where P = (Fo2 + 2Fc2)/3
6123 reflections(Δ/σ)max = 0.001
352 parametersΔρmax = 0.78 e Å3
0 restraintsΔρmin = 0.39 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
Co10.82496 (2)0.00805 (2)0.23972 (2)0.03688 (11)
Br10.85340 (2)0.09042 (2)0.17142 (2)0.06247 (13)
Br20.82237 (3)0.14025 (3)0.63260 (2)0.08018 (16)
N10.74017 (14)0.00878 (15)0.17427 (14)0.0397 (6)
N20.75121 (14)0.06502 (14)0.30132 (15)0.0405 (6)
N30.90744 (14)0.02334 (14)0.30854 (15)0.0385 (6)
N40.86023 (14)0.10333 (15)0.19422 (15)0.0415 (6)
N50.6500 (2)0.08904 (19)0.0017 (2)0.0626 (9)
O10.89300 (12)0.04473 (13)0.17300 (13)0.0462 (5)
O20.79632 (13)0.08270 (12)0.28953 (13)0.0474 (5)
O30.6046 (3)0.0795 (3)0.0521 (3)0.156 (2)
O40.6979 (2)0.1379 (2)0.0079 (2)0.1117 (13)
O50.6507 (3)0.0502 (2)0.0553 (3)0.1287 (17)
C10.88128 (17)0.05343 (17)0.09860 (18)0.0404 (7)
C20.94350 (19)0.0722 (2)0.0504 (2)0.0533 (8)
H20.99140.07700.07270.064*
C30.9357 (2)0.0836 (2)0.0274 (2)0.0559 (9)
H30.97790.09640.05720.067*
C40.8648 (2)0.07611 (19)0.06245 (19)0.0472 (8)
C50.80266 (18)0.05957 (18)0.01870 (18)0.0436 (7)
H50.75520.05610.04220.052*
C60.80968 (17)0.04768 (17)0.06154 (18)0.0398 (7)
C70.74138 (17)0.03265 (17)0.10415 (18)0.0404 (7)
H70.69520.04080.07930.049*
C80.66756 (17)0.0002 (2)0.21437 (19)0.0472 (8)
H8A0.65130.04800.23610.057*
H8B0.62900.01770.17830.057*
C90.67869 (18)0.05692 (19)0.27742 (18)0.0436 (7)
C100.6212 (2)0.0990 (2)0.3094 (2)0.0570 (9)
H100.57180.09360.29110.068*
C110.6363 (2)0.1490 (2)0.3682 (2)0.0654 (11)
H110.59760.17790.39020.079*
C120.7099 (2)0.1556 (2)0.3939 (2)0.0634 (10)
H120.72140.18820.43480.076*
C130.7663 (2)0.1140 (2)0.3591 (2)0.0520 (8)
H130.81620.11990.37590.062*
C140.80403 (17)0.09252 (17)0.36387 (19)0.0406 (7)
C150.75451 (19)0.14262 (19)0.4024 (2)0.0516 (8)
H150.71730.16780.37400.062*
C160.7597 (2)0.1552 (2)0.4808 (2)0.0555 (9)
H160.72540.18750.50510.067*
C170.8158 (2)0.1200 (2)0.5241 (2)0.0517 (8)
C180.8662 (2)0.07200 (19)0.4899 (2)0.0485 (8)
H180.90430.04940.51940.058*
C190.86067 (17)0.05660 (18)0.41019 (19)0.0406 (7)
C200.91502 (18)0.00592 (18)0.37599 (18)0.0424 (7)
H200.95820.00630.40450.051*
C210.96561 (18)0.0738 (2)0.2772 (2)0.0481 (8)
H21A1.00440.04460.25070.058*
H21B0.98950.10210.31900.058*
C220.92811 (18)0.12686 (19)0.22182 (19)0.0450 (7)
C230.9596 (2)0.1950 (2)0.1988 (2)0.0592 (9)
H231.00630.21060.21820.071*
C240.9208 (3)0.2393 (2)0.1468 (3)0.0712 (12)
H240.94080.28570.13100.085*
C250.8523 (2)0.2150 (2)0.1183 (3)0.0674 (11)
H250.82590.24430.08240.081*
C260.8231 (2)0.1468 (2)0.1434 (2)0.0547 (9)
H260.77640.13060.12450.066*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0326 (2)0.0395 (2)0.0386 (2)0.00190 (17)0.00526 (17)0.00084 (17)
Br10.0686 (3)0.0741 (3)0.0447 (2)0.00842 (19)0.00930 (17)0.00709 (17)
Br20.1017 (4)0.0880 (3)0.0508 (2)0.0113 (3)0.0160 (2)0.0146 (2)
N10.0317 (13)0.0479 (15)0.0394 (14)0.0010 (11)0.0046 (10)0.0025 (11)
N20.0401 (14)0.0411 (14)0.0404 (14)0.0034 (11)0.0018 (11)0.0001 (11)
N30.0335 (13)0.0415 (14)0.0407 (14)0.0044 (11)0.0051 (11)0.0010 (11)
N40.0407 (14)0.0420 (14)0.0420 (14)0.0011 (11)0.0008 (11)0.0015 (11)
N50.069 (2)0.0502 (19)0.068 (2)0.0141 (17)0.0231 (18)0.0060 (17)
O10.0377 (12)0.0520 (13)0.0490 (13)0.0065 (10)0.0084 (10)0.0058 (10)
O20.0499 (13)0.0409 (12)0.0513 (14)0.0099 (10)0.0119 (11)0.0023 (10)
O30.125 (4)0.191 (5)0.152 (4)0.064 (3)0.046 (3)0.096 (4)
O40.116 (3)0.078 (2)0.141 (4)0.014 (2)0.041 (3)0.007 (2)
O50.142 (4)0.107 (3)0.136 (3)0.050 (3)0.079 (3)0.059 (3)
C10.0411 (17)0.0363 (16)0.0437 (18)0.0006 (13)0.0016 (13)0.0021 (13)
C20.0376 (17)0.062 (2)0.061 (2)0.0011 (15)0.0004 (16)0.0051 (18)
C30.0447 (19)0.063 (2)0.060 (2)0.0010 (16)0.0137 (17)0.0090 (18)
C40.053 (2)0.0462 (18)0.0421 (18)0.0057 (15)0.0043 (15)0.0012 (14)
C50.0428 (17)0.0443 (18)0.0439 (18)0.0014 (14)0.0041 (14)0.0032 (14)
C60.0383 (16)0.0372 (16)0.0438 (17)0.0010 (12)0.0025 (13)0.0016 (13)
C70.0355 (16)0.0425 (17)0.0432 (17)0.0018 (13)0.0078 (13)0.0020 (14)
C80.0341 (16)0.063 (2)0.0445 (18)0.0039 (15)0.0008 (14)0.0055 (15)
C90.0387 (17)0.0496 (18)0.0424 (17)0.0003 (14)0.0018 (13)0.0021 (14)
C100.0436 (19)0.065 (2)0.062 (2)0.0034 (17)0.0054 (17)0.0043 (19)
C110.056 (2)0.062 (2)0.078 (3)0.0072 (19)0.015 (2)0.016 (2)
C120.069 (3)0.055 (2)0.066 (2)0.0025 (19)0.006 (2)0.0186 (19)
C130.052 (2)0.051 (2)0.053 (2)0.0072 (16)0.0013 (16)0.0082 (16)
C140.0376 (16)0.0366 (16)0.0475 (18)0.0034 (13)0.0027 (14)0.0021 (13)
C150.0476 (19)0.0449 (19)0.062 (2)0.0043 (15)0.0004 (16)0.0034 (16)
C160.052 (2)0.0428 (19)0.071 (2)0.0023 (16)0.0142 (18)0.0097 (17)
C170.058 (2)0.0489 (19)0.0480 (19)0.0124 (17)0.0076 (16)0.0054 (16)
C180.051 (2)0.0469 (19)0.0479 (19)0.0048 (15)0.0008 (15)0.0009 (15)
C190.0364 (16)0.0406 (16)0.0449 (18)0.0028 (13)0.0024 (13)0.0024 (13)
C200.0366 (16)0.0454 (18)0.0453 (18)0.0000 (13)0.0093 (13)0.0029 (14)
C210.0358 (16)0.057 (2)0.0512 (19)0.0104 (15)0.0020 (14)0.0041 (16)
C220.0433 (18)0.0466 (18)0.0450 (18)0.0031 (14)0.0040 (14)0.0015 (14)
C230.053 (2)0.053 (2)0.071 (2)0.0089 (17)0.0061 (19)0.0028 (19)
C240.077 (3)0.050 (2)0.087 (3)0.009 (2)0.010 (2)0.014 (2)
C250.073 (3)0.058 (2)0.071 (3)0.006 (2)0.001 (2)0.021 (2)
C260.057 (2)0.053 (2)0.054 (2)0.0035 (17)0.0040 (17)0.0069 (17)
Geometric parameters (Å, º) top
Co1—O21.882 (2)C8—H8A0.9700
Co1—N31.893 (2)C8—H8B0.9700
Co1—N11.894 (2)C9—C101.371 (5)
Co1—O11.902 (2)C10—C111.366 (5)
Co1—N41.953 (3)C10—H100.9300
Co1—N21.954 (3)C11—C121.375 (6)
Br1—C41.902 (3)C11—H110.9300
Br2—C171.905 (4)C12—C131.373 (5)
N1—C71.278 (4)C12—H120.9300
N1—C81.462 (4)C13—H130.9300
N2—C131.343 (4)C14—C151.407 (4)
N2—C91.349 (4)C14—C191.425 (4)
N3—C201.277 (4)C15—C161.370 (5)
N3—C211.460 (4)C15—H150.9300
N4—C261.333 (4)C16—C171.384 (5)
N4—C221.351 (4)C16—H160.9300
N5—O31.192 (5)C17—C181.359 (5)
N5—O51.195 (5)C18—C191.402 (5)
N5—O41.210 (5)C18—H180.9300
O1—C11.306 (4)C19—C201.435 (4)
O2—C141.298 (4)C20—H200.9300
C1—C21.413 (4)C21—C221.489 (5)
C1—C61.417 (4)C21—H21A0.9700
C2—C31.360 (5)C21—H21B0.9700
C2—H20.9300C22—C231.381 (5)
C3—C41.394 (5)C23—C241.369 (6)
C3—H30.9300C23—H230.9300
C4—C51.360 (5)C24—C251.371 (6)
C5—C61.402 (4)C24—H240.9300
C5—H50.9300C25—C261.376 (5)
C6—C71.433 (4)C25—H250.9300
C7—H70.9300C26—H260.9300
C8—C91.488 (5)
O2—Co1—N392.38 (10)H8A—C8—H8B108.5
O2—Co1—N185.79 (10)N2—C9—C10121.3 (3)
N3—Co1—N1177.71 (11)N2—C9—C8114.7 (3)
O2—Co1—O191.65 (10)C10—C9—C8124.0 (3)
N3—Co1—O187.92 (10)C11—C10—C9120.2 (4)
N1—Co1—O193.51 (10)C11—C10—H10119.9
O2—Co1—N4175.72 (10)C9—C10—H10119.9
N3—Co1—N483.37 (11)C10—C11—C12118.4 (3)
N1—Co1—N498.45 (11)C10—C11—H11120.8
O1—Co1—N488.71 (10)C12—C11—H11120.8
O2—Co1—N290.62 (10)C13—C12—C11119.8 (4)
N3—Co1—N295.61 (11)C13—C12—H12120.1
N1—Co1—N283.04 (11)C11—C12—H12120.1
O1—Co1—N2175.73 (10)N2—C13—C12121.5 (3)
N4—Co1—N289.30 (11)N2—C13—H13119.2
C7—N1—C8119.7 (3)C12—C13—H13119.2
C7—N1—Co1126.9 (2)O2—C14—C15118.9 (3)
C8—N1—Co1113.09 (19)O2—C14—C19124.4 (3)
C13—N2—C9118.8 (3)C15—C14—C19116.7 (3)
C13—N2—Co1126.9 (2)C16—C15—C14121.6 (3)
C9—N2—Co1114.2 (2)C16—C15—H15119.2
C20—N3—C21120.5 (3)C14—C15—H15119.2
C20—N3—Co1126.3 (2)C15—C16—C17120.4 (3)
C21—N3—Co1113.2 (2)C15—C16—H16119.8
C26—N4—C22119.2 (3)C17—C16—H16119.8
C26—N4—Co1126.9 (2)C18—C17—C16120.8 (3)
C22—N4—Co1113.8 (2)C18—C17—Br2120.1 (3)
O3—N5—O5121.5 (5)C16—C17—Br2119.1 (3)
O3—N5—O4120.3 (5)C17—C18—C19119.9 (3)
O5—N5—O4118.1 (5)C17—C18—H18120.1
C1—O1—Co1123.34 (19)C19—C18—H18120.1
C14—O2—Co1122.27 (19)C18—C19—C14120.7 (3)
O1—C1—C2118.7 (3)C18—C19—C20118.4 (3)
O1—C1—C6125.0 (3)C14—C19—C20120.9 (3)
C2—C1—C6116.3 (3)N3—C20—C19123.6 (3)
C3—C2—C1122.3 (3)N3—C20—H20118.2
C3—C2—H2118.9C19—C20—H20118.2
C1—C2—H2118.9N3—C21—C22107.9 (3)
C2—C3—C4120.2 (3)N3—C21—H21A110.1
C2—C3—H3119.9C22—C21—H21A110.1
C4—C3—H3119.9N3—C21—H21B110.1
C5—C4—C3120.1 (3)C22—C21—H21B110.1
C5—C4—Br1119.3 (3)H21A—C21—H21B108.4
C3—C4—Br1120.6 (3)N4—C22—C23121.4 (3)
C4—C5—C6120.4 (3)N4—C22—C21115.2 (3)
C4—C5—H5119.8C23—C22—C21123.4 (3)
C6—C5—H5119.8C24—C23—C22118.9 (4)
C5—C6—C1120.7 (3)C24—C23—H23120.6
C5—C6—C7117.2 (3)C22—C23—H23120.6
C1—C6—C7122.0 (3)C23—C24—C25119.6 (4)
N1—C7—C6123.9 (3)C23—C24—H24120.2
N1—C7—H7118.1C25—C24—H24120.2
C6—C7—H7118.1C24—C25—C26119.3 (4)
N1—C8—C9107.5 (3)C24—C25—H25120.3
N1—C8—H8A110.2C26—C25—H25120.3
C9—C8—H8A110.2N4—C26—C25121.6 (4)
N1—C8—H8B110.2N4—C26—H26119.2
C9—C8—H8B110.2C25—C26—H26119.2
O2—Co1—N1—C7104.4 (3)C2—C1—C6—C7176.9 (3)
O1—Co1—N1—C713.0 (3)C8—N1—C7—C6176.1 (3)
N4—Co1—N1—C776.2 (3)Co1—N1—C7—C63.0 (5)
N2—Co1—N1—C7164.4 (3)C5—C6—C7—N1168.2 (3)
O2—Co1—N1—C869.0 (2)C1—C6—C7—N114.3 (5)
O1—Co1—N1—C8160.4 (2)C7—N1—C8—C9156.2 (3)
N4—Co1—N1—C8110.4 (2)Co1—N1—C8—C929.8 (3)
N2—Co1—N1—C822.2 (2)C13—N2—C9—C101.8 (5)
O2—Co1—N2—C13108.6 (3)Co1—N2—C9—C10173.3 (3)
N3—Co1—N2—C1316.1 (3)C13—N2—C9—C8178.7 (3)
N1—Co1—N2—C13165.7 (3)Co1—N2—C9—C86.1 (3)
N4—Co1—N2—C1367.2 (3)N1—C8—C9—N222.8 (4)
O2—Co1—N2—C976.8 (2)N1—C8—C9—C10156.7 (3)
N3—Co1—N2—C9169.2 (2)N2—C9—C10—C111.8 (6)
N1—Co1—N2—C98.9 (2)C8—C9—C10—C11178.9 (4)
N4—Co1—N2—C9107.5 (2)C9—C10—C11—C120.1 (6)
O2—Co1—N3—C2020.8 (3)C10—C11—C12—C131.8 (6)
O1—Co1—N3—C20112.4 (3)C9—N2—C13—C120.1 (5)
N4—Co1—N3—C20158.7 (3)Co1—N2—C13—C12174.4 (3)
N2—Co1—N3—C2070.0 (3)C11—C12—C13—N21.8 (6)
O2—Co1—N3—C21159.0 (2)Co1—O2—C14—C15152.3 (2)
O1—Co1—N3—C2167.4 (2)Co1—O2—C14—C1928.7 (4)
N4—Co1—N3—C2121.5 (2)O2—C14—C15—C16179.8 (3)
N2—Co1—N3—C21110.2 (2)C19—C14—C15—C161.1 (5)
N3—Co1—N4—C26166.9 (3)C14—C15—C16—C171.7 (5)
N1—Co1—N4—C2611.6 (3)C15—C16—C17—C180.5 (5)
O1—Co1—N4—C26105.0 (3)C15—C16—C17—Br2178.9 (3)
N2—Co1—N4—C2671.2 (3)C16—C17—C18—C191.3 (5)
N3—Co1—N4—C229.8 (2)Br2—C17—C18—C19179.3 (2)
N1—Co1—N4—C22171.6 (2)C17—C18—C19—C141.9 (5)
O1—Co1—N4—C2278.3 (2)C17—C18—C19—C20179.8 (3)
N2—Co1—N4—C22105.5 (2)O2—C14—C19—C18178.3 (3)
O2—Co1—O1—C1110.2 (2)C15—C14—C19—C180.7 (4)
N3—Co1—O1—C1157.5 (2)O2—C14—C19—C200.5 (5)
N1—Co1—O1—C124.3 (2)C15—C14—C19—C20178.5 (3)
N4—Co1—O1—C174.0 (2)C21—N3—C20—C19179.3 (3)
N3—Co1—O2—C1434.1 (2)Co1—N3—C20—C190.5 (5)
N1—Co1—O2—C14144.6 (2)C18—C19—C20—N3166.3 (3)
O1—Co1—O2—C14122.0 (2)C14—C19—C20—N315.9 (5)
N2—Co1—O2—C1461.6 (2)C20—N3—C21—C22152.2 (3)
Co1—O1—C1—C2161.0 (2)Co1—N3—C21—C2227.9 (3)
Co1—O1—C1—C620.9 (4)C26—N4—C22—C230.3 (5)
O1—C1—C2—C3178.8 (3)Co1—N4—C22—C23176.7 (3)
C6—C1—C2—C30.6 (5)C26—N4—C22—C21179.1 (3)
C1—C2—C3—C40.6 (6)Co1—N4—C22—C213.9 (4)
C2—C3—C4—C51.9 (5)N3—C21—C22—N420.2 (4)
C2—C3—C4—Br1179.1 (3)N3—C21—C22—C23160.5 (3)
C3—C4—C5—C61.9 (5)N4—C22—C23—C240.1 (6)
Br1—C4—C5—C6179.1 (2)C21—C22—C23—C24179.3 (4)
C4—C5—C6—C10.7 (5)C22—C23—C24—C250.6 (6)
C4—C5—C6—C7178.2 (3)C23—C24—C25—C261.0 (7)
O1—C1—C6—C5178.7 (3)C22—N4—C26—C250.1 (5)
C2—C1—C6—C50.6 (4)Co1—N4—C26—C25176.7 (3)
O1—C1—C6—C71.2 (5)C24—C25—C26—N40.7 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8B···O30.972.473.313 (6)146
C13—H13···N30.932.613.080 (4)112
C21—H21B···O5i0.972.433.197 (6)136
C25—H25···O4ii0.932.473.332 (5)153
C26—H26···O40.932.443.213 (5)141
Symmetry codes: (i) y+1, x1/2, z+1/2; (ii) x+3/2, y+1/2, z.
 

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