Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The title complex, [CoCl2(C15H11NO)2], crystallizes in the monoclinic system in space group P21/c. The Co atom is four-coordinated by two Cl anions and two N atoms of two trans-2-styryl­benzoxazole ligands. The coordination sphere displays a slightly distorted tetrahedral geometry. The coordination angles lie in the range 100.5 (2)–113.7 (2)°. The dihedral angles between the benzoxazolyl and phenyl planes are 6.7 (5) and 25.0 (8)° for the two ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802012059/cv6125sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802012059/cv6125Isup2.hkl
Contains datablock I

CCDC reference: 193711

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.052
  • wR factor = 0.216
  • Data-to-parameter ratio = 13.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

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

Dichlorobis(trans-2-styrylbenzoxazole-N,N')cobalt(II) top
Crystal data top
[CoCl2(C15H11NO)2]F(000) = 1172
Mr = 572.33Dx = 1.443 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2651 reflections
a = 14.607 (18) Åθ = 2.3–24.5°
b = 11.679 (15) ŵ = 0.89 mm1
c = 16.20 (2) ÅT = 293 K
β = 107.57 (2)°Prism, blue
V = 2635 (6) Å30.30 × 0.25 × 0.20 mm
Z = 4
Data collection top
Bruker CCD area-detector
diffractometer
4581 independent reflections
Radiation source: fine-focus sealed tube2522 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
φ and ω scansθmax = 25.0°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 1417
Tmin = 0.777, Tmax = 0.843k = 1313
9394 measured reflectionsl = 198
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.052 w = 1/[σ2(Fo2) + (0.1325P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.216(Δ/σ)max < 0.001
S = 0.96Δρmax = 0.60 e Å3
4581 reflectionsΔρmin = 0.82 e Å3
334 parameters
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 > 2σ(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
Co10.29544 (6)0.87404 (7)0.05471 (5)0.0389 (3)
Cl10.36994 (13)1.00308 (14)0.00113 (11)0.0535 (5)
Cl20.17146 (13)0.94681 (14)0.08891 (11)0.0586 (5)
N10.2603 (4)0.7416 (4)0.0300 (3)0.0442 (13)
N20.3861 (4)0.7933 (4)0.1603 (3)0.0447 (13)
O10.1836 (4)0.6028 (4)0.1199 (3)0.0559 (12)
O20.4319 (3)0.6686 (3)0.2701 (3)0.0506 (11)
C10.2798 (5)0.5985 (6)0.1153 (4)0.0517 (17)
C20.3232 (6)0.5240 (6)0.1571 (5)0.067 (2)
H2A0.28920.46790.19480.080*
C30.4212 (6)0.5385 (7)0.1393 (5)0.072 (2)
H3A0.45470.48920.16490.087*
C40.4710 (6)0.6236 (6)0.0847 (5)0.066 (2)
H4A0.53680.63020.07480.080*
C50.4257 (6)0.6988 (6)0.0447 (5)0.061 (2)
H5A0.45900.75740.00920.073*
C60.3289 (5)0.6833 (5)0.0596 (4)0.0446 (16)
C70.1787 (5)0.6891 (5)0.0659 (4)0.0475 (17)
C80.0885 (5)0.7117 (5)0.0521 (4)0.0462 (16)
H8A0.08220.77900.02350.055*
C90.0131 (6)0.6429 (5)0.0775 (4)0.0543 (18)
H9A0.01760.57980.11110.065*
C100.0766 (5)0.6588 (5)0.0565 (4)0.0461 (16)
C110.1415 (6)0.5685 (6)0.0703 (5)0.0606 (19)
H11A0.12960.50180.09670.073*
C120.2236 (6)0.5771 (7)0.0451 (5)0.068 (2)
H12A0.26570.51550.05310.082*
C130.2428 (6)0.6755 (7)0.0086 (5)0.069 (2)
H13A0.29780.68090.00870.082*
C140.1805 (5)0.7676 (7)0.0028 (4)0.0608 (19)
H14A0.19390.83530.02710.073*
C150.1002 (5)0.7583 (6)0.0217 (4)0.0563 (18)
H15A0.05940.82110.01480.068*
C160.5136 (5)0.7120 (5)0.2565 (4)0.0415 (15)
C170.6083 (5)0.6860 (6)0.3012 (4)0.0529 (17)
H17A0.62500.63420.34700.063*
C180.6751 (5)0.7426 (6)0.2727 (4)0.0571 (18)
H18A0.73990.72790.29950.069*
C190.6498 (5)0.8201 (6)0.2060 (4)0.0564 (18)
H19A0.69800.85680.18960.068*
C200.5546 (5)0.8458 (6)0.1621 (4)0.0479 (16)
H20A0.53760.89840.11700.058*
C210.4878 (5)0.7887 (5)0.1897 (4)0.0393 (14)
C220.3584 (5)0.7222 (5)0.2112 (4)0.0434 (15)
C230.2615 (5)0.6989 (5)0.2085 (4)0.0478 (16)
H23A0.21280.73290.16450.057*
C240.2361 (5)0.6324 (5)0.2639 (4)0.0467 (16)
H24A0.28510.59450.30510.056*
C250.1393 (5)0.6129 (5)0.2668 (4)0.0460 (16)
C260.1223 (5)0.5360 (6)0.3247 (4)0.0557 (18)
H26A0.17360.49630.36180.067*
C270.0309 (7)0.5164 (7)0.3289 (5)0.071 (2)
H27A0.02060.46260.36750.086*
C280.0435 (6)0.5754 (7)0.2770 (5)0.073 (2)
H28A0.10500.56380.28080.087*
C290.0289 (6)0.6517 (8)0.2190 (5)0.082 (3)
H29A0.08100.69060.18230.098*
C300.0618 (6)0.6721 (7)0.2138 (5)0.070 (2)
H30A0.07100.72570.17460.084*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0385 (6)0.0420 (5)0.0392 (5)0.0009 (4)0.0165 (4)0.0013 (4)
Cl10.0526 (12)0.0549 (9)0.0591 (10)0.0039 (8)0.0261 (8)0.0109 (8)
Cl20.0560 (13)0.0591 (10)0.0726 (11)0.0065 (9)0.0371 (10)0.0026 (9)
N10.048 (4)0.040 (3)0.051 (3)0.001 (3)0.024 (3)0.001 (2)
N20.056 (4)0.041 (3)0.039 (3)0.008 (3)0.018 (3)0.003 (2)
O10.053 (4)0.052 (3)0.061 (3)0.004 (2)0.016 (2)0.018 (2)
O20.051 (3)0.052 (3)0.045 (2)0.005 (2)0.011 (2)0.011 (2)
C10.048 (5)0.058 (4)0.046 (4)0.003 (4)0.009 (3)0.000 (3)
C20.069 (6)0.061 (5)0.072 (5)0.000 (4)0.024 (4)0.026 (4)
C30.066 (7)0.075 (5)0.079 (5)0.016 (5)0.027 (5)0.015 (4)
C40.054 (5)0.077 (5)0.075 (5)0.004 (4)0.031 (4)0.007 (4)
C50.064 (6)0.059 (4)0.066 (5)0.001 (4)0.031 (4)0.005 (4)
C60.054 (5)0.043 (3)0.037 (3)0.004 (3)0.014 (3)0.002 (3)
C70.056 (5)0.039 (3)0.049 (4)0.004 (3)0.020 (3)0.002 (3)
C80.041 (5)0.046 (4)0.048 (4)0.001 (3)0.008 (3)0.005 (3)
C90.058 (5)0.047 (4)0.058 (4)0.000 (4)0.016 (4)0.003 (3)
C100.039 (4)0.048 (4)0.040 (3)0.004 (3)0.005 (3)0.003 (3)
C110.064 (6)0.046 (4)0.068 (4)0.004 (4)0.014 (4)0.000 (3)
C120.057 (6)0.075 (5)0.068 (5)0.011 (4)0.012 (4)0.019 (4)
C130.051 (6)0.093 (6)0.060 (5)0.006 (5)0.013 (4)0.009 (4)
C140.044 (5)0.077 (5)0.055 (4)0.012 (4)0.005 (4)0.005 (4)
C150.050 (5)0.058 (4)0.055 (4)0.003 (4)0.007 (4)0.001 (3)
C160.040 (4)0.044 (3)0.041 (3)0.002 (3)0.013 (3)0.004 (3)
C170.050 (5)0.056 (4)0.045 (4)0.005 (4)0.002 (3)0.001 (3)
C180.044 (5)0.063 (4)0.061 (4)0.003 (4)0.009 (3)0.012 (4)
C190.045 (5)0.064 (4)0.061 (4)0.009 (4)0.017 (4)0.000 (4)
C200.033 (4)0.062 (4)0.044 (3)0.006 (3)0.004 (3)0.007 (3)
C210.033 (4)0.045 (3)0.041 (3)0.000 (3)0.012 (3)0.000 (3)
C220.047 (5)0.046 (3)0.037 (3)0.006 (3)0.011 (3)0.001 (3)
C230.034 (4)0.062 (4)0.044 (3)0.009 (3)0.008 (3)0.007 (3)
C240.056 (5)0.043 (3)0.041 (3)0.006 (3)0.013 (3)0.001 (3)
C250.046 (5)0.051 (4)0.043 (3)0.011 (3)0.016 (3)0.001 (3)
C260.055 (5)0.059 (4)0.050 (4)0.008 (4)0.013 (3)0.014 (3)
C270.078 (7)0.079 (5)0.067 (5)0.022 (5)0.036 (5)0.014 (4)
C280.057 (6)0.102 (6)0.062 (5)0.020 (5)0.022 (4)0.006 (5)
C290.038 (5)0.138 (8)0.062 (5)0.006 (5)0.002 (4)0.026 (5)
C300.058 (6)0.090 (6)0.066 (5)0.002 (5)0.025 (4)0.032 (4)
Geometric parameters (Å, º) top
Co1—N12.028 (5)C12—H12A0.9300
Co1—N22.050 (5)C13—C141.384 (10)
Co1—Cl12.206 (2)C13—H13A0.9300
Co1—Cl22.217 (3)C14—C151.352 (9)
N1—C71.311 (8)C14—H14A0.9300
N1—C61.410 (8)C15—H15A0.9300
N2—C221.317 (7)C16—C211.367 (8)
N2—C211.417 (8)C16—C171.388 (9)
O1—C71.351 (7)C17—C181.369 (9)
O1—C11.386 (8)C17—H17A0.9300
O2—C221.355 (7)C18—C191.372 (9)
O2—C161.373 (7)C18—H18A0.9300
C1—C21.369 (9)C19—C201.389 (9)
C1—C61.385 (9)C19—H19A0.9300
C2—C31.382 (11)C20—C211.363 (8)
C2—H2A0.9300C20—H20A0.9300
C3—C41.382 (10)C22—C231.429 (9)
C3—H3A0.9300C23—C241.323 (8)
C4—C51.374 (9)C23—H23A0.9300
C4—H4A0.9300C24—C251.445 (9)
C5—C61.372 (10)C24—H24A0.9300
C5—H5A0.9300C25—C261.374 (8)
C7—C81.426 (9)C25—C301.383 (10)
C8—C91.325 (9)C26—C271.377 (10)
C8—H8A0.9300C26—H26A0.9300
C9—C101.461 (10)C27—C281.345 (11)
C9—H9A0.9300C27—H27A0.9300
C10—C151.380 (9)C28—C291.357 (10)
C10—C111.390 (9)C28—H28A0.9300
C11—C121.381 (10)C29—C301.373 (10)
C11—H11A0.9300C29—H29A0.9300
C12—C131.360 (10)C30—H30A0.9300
N1—Co1—N2100.5 (2)C14—C13—H13A120.0
N1—Co1—Cl1107.38 (16)C15—C14—C13119.5 (7)
N2—Co1—Cl1112.44 (17)C15—C14—H14A120.2
N1—Co1—Cl2113.74 (17)C13—C14—H14A120.2
N2—Co1—Cl2109.81 (16)C14—C15—C10122.2 (7)
Cl1—Co1—Cl2112.45 (10)C14—C15—H15A118.9
C7—N1—C6105.6 (5)C10—C15—H15A118.9
C7—N1—Co1131.8 (4)C21—C16—O2108.9 (6)
C6—N1—Co1122.5 (4)C21—C16—C17123.3 (6)
C22—N2—C21104.8 (5)O2—C16—C17127.8 (6)
C22—N2—Co1124.7 (5)C18—C17—C16114.7 (6)
C21—N2—Co1130.2 (4)C18—C17—H17A122.6
C7—O1—C1104.1 (5)C16—C17—H17A122.6
C22—O2—C16105.0 (5)C17—C18—C19122.3 (7)
C2—C1—C6123.4 (7)C17—C18—H18A118.9
C2—C1—O1127.5 (6)C19—C18—H18A118.9
C6—C1—O1109.0 (6)C18—C19—C20122.4 (6)
C1—C2—C3115.0 (7)C18—C19—H19A118.8
C1—C2—H2A122.5C20—C19—H19A118.8
C3—C2—H2A122.5C21—C20—C19115.6 (6)
C2—C3—C4122.2 (7)C21—C20—H20A122.2
C2—C3—H3A118.9C19—C20—H20A122.2
C4—C3—H3A118.9C20—C21—C16121.8 (6)
C5—C4—C3121.8 (8)C20—C21—N2130.8 (6)
C5—C4—H4A119.1C16—C21—N2107.5 (5)
C3—C4—H4A119.1N2—C22—O2113.8 (6)
C6—C5—C4116.7 (7)N2—C22—C23126.1 (6)
C6—C5—H5A121.6O2—C22—C23120.1 (5)
C4—C5—H5A121.6C24—C23—C22124.7 (6)
C5—C6—C1120.8 (6)C24—C23—H23A117.6
C5—C6—N1132.6 (6)C22—C23—H23A117.6
C1—C6—N1106.6 (6)C23—C24—C25126.3 (6)
N1—C7—O1114.6 (6)C23—C24—H24A116.9
N1—C7—C8127.1 (6)C25—C24—H24A116.9
O1—C7—C8118.2 (6)C26—C25—C30117.9 (6)
C9—C8—C7124.0 (6)C26—C25—C24120.3 (6)
C9—C8—H8A118.0C30—C25—C24121.8 (6)
C7—C8—H8A118.0C25—C26—C27121.3 (7)
C8—C9—C10124.8 (6)C25—C26—H26A119.3
C8—C9—H9A117.6C27—C26—H26A119.3
C10—C9—H9A117.6C28—C27—C26119.8 (7)
C15—C10—C11117.5 (7)C28—C27—H27A120.1
C15—C10—C9123.6 (6)C26—C27—H27A120.1
C11—C10—C9118.8 (6)C27—C28—C29120.2 (8)
C12—C11—C10120.5 (7)C27—C28—H28A119.9
C12—C11—H11A119.7C29—C28—H28A119.9
C10—C11—H11A119.7C28—C29—C30120.8 (8)
C13—C12—C11120.1 (8)C28—C29—H29A119.6
C13—C12—H12A120.0C30—C29—H29A119.6
C11—C12—H12A120.0C29—C30—C25120.0 (7)
C12—C13—C14120.1 (8)C29—C30—H30A120.0
C12—C13—H13A120.0C25—C30—H30A120.0
N2—Co1—N1—C7114.7 (5)C10—C11—C12—C131.8 (11)
Cl1—Co1—N1—C7127.7 (5)C11—C12—C13—C140.5 (11)
Cl2—Co1—N1—C72.6 (6)C12—C13—C14—C150.7 (11)
N2—Co1—N1—C662.5 (4)C13—C14—C15—C101.3 (10)
Cl1—Co1—N1—C655.2 (4)C11—C10—C15—C143.4 (10)
Cl2—Co1—N1—C6179.7 (4)C9—C10—C15—C14175.1 (6)
N1—Co1—N2—C2274.0 (5)C22—O2—C16—C210.8 (6)
Cl1—Co1—N2—C22172.2 (4)C22—O2—C16—C17178.9 (6)
Cl2—Co1—N2—C2246.1 (5)C21—C16—C17—C180.6 (9)
N1—Co1—N2—C2198.2 (5)O2—C16—C17—C18179.6 (6)
Cl1—Co1—N2—C2115.7 (5)C16—C17—C18—C191.0 (9)
Cl2—Co1—N2—C21141.7 (4)C17—C18—C19—C200.7 (10)
C7—O1—C1—C2178.9 (7)C18—C19—C20—C210.0 (10)
C7—O1—C1—C60.8 (6)C19—C20—C21—C160.4 (9)
C6—C1—C2—C30.6 (11)C19—C20—C21—N2179.9 (6)
O1—C1—C2—C3179.0 (6)O2—C16—C21—C20179.7 (5)
C1—C2—C3—C41.4 (12)C17—C16—C21—C200.1 (9)
C2—C3—C4—C50.2 (12)O2—C16—C21—N20.1 (6)
C3—C4—C5—C61.8 (11)C17—C16—C21—N2179.9 (5)
C4—C5—C6—C12.6 (10)C22—N2—C21—C20178.8 (6)
C4—C5—C6—N1179.6 (6)Co1—N2—C21—C207.9 (9)
C2—C1—C6—C51.4 (10)C22—N2—C21—C161.0 (6)
O1—C1—C6—C5178.9 (6)Co1—N2—C21—C16172.3 (4)
C2—C1—C6—N1179.7 (6)C21—N2—C22—O21.6 (6)
O1—C1—C6—N10.5 (6)Co1—N2—C22—O2172.2 (4)
C7—N1—C6—C5179.7 (7)C21—N2—C22—C23178.5 (6)
Co1—N1—C6—C52.5 (9)Co1—N2—C22—C237.7 (8)
C7—N1—C6—C11.7 (6)C16—O2—C22—N21.6 (6)
Co1—N1—C6—C1179.4 (4)C16—O2—C22—C23178.6 (5)
C6—N1—C7—O12.4 (7)N2—C22—C23—C24175.5 (6)
Co1—N1—C7—O1179.8 (4)O2—C22—C23—C244.6 (10)
C6—N1—C7—C8176.0 (6)C22—C23—C24—C25175.6 (6)
Co1—N1—C7—C81.5 (9)C23—C24—C25—C26176.0 (6)
C1—O1—C7—N12.0 (7)C23—C24—C25—C305.7 (10)
C1—O1—C7—C8176.5 (5)C30—C25—C26—C271.3 (10)
N1—C7—C8—C9167.0 (6)C24—C25—C26—C27179.7 (6)
O1—C7—C8—C911.2 (9)C25—C26—C27—C281.6 (11)
C7—C8—C9—C10173.6 (6)C26—C27—C28—C291.8 (12)
C8—C9—C10—C1512.6 (10)C27—C28—C29—C301.7 (13)
C8—C9—C10—C11165.9 (6)C28—C29—C30—C251.3 (13)
C15—C10—C11—C123.6 (10)C26—C25—C30—C291.1 (11)
C9—C10—C11—C12175.0 (6)C24—C25—C30—C29179.5 (7)
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

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