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The title complex, [CoCl2(C17H15NO2)2], has twofold rotation symmetry, and the geometry at the Co centre is a slightly distorted tetrahedron composed of two N atoms from two trans-2-[2-(4-methoxyphenyl)­ethenyl]-5-methyl­benzoxazole ligands and two Cl anions. The two organic ligands are arranged in reverse directions to give a head-to-tail structure. The two benzoxazole planes of these two ligands are almost perpendicular to each other, with a dihedral angle of 86.4 (4)°, while the corresponding angle for the two methoxyphenyl planes is 74.5 (4)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803022177/om6178sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803022177/om6178Isup2.hkl
Contains datablock I

CCDC reference: 226649

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.050
  • wR factor = 0.121
  • Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.10 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.56 Ratio
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 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; 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.

trans-Dichlorobis{2-[2-(4-methoxylphenyl)ethenyl]-5-methyl-1,3-benzoxazole- κN}cobalt(II) top
Crystal data top
[CoCl2(C17H15NO2)2]F(000) = 1364
Mr = 660.43Dx = 1.360 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 899 reflections
a = 15.172 (4) Åθ = 2.3–21.8°
b = 12.218 (3) ŵ = 0.74 mm1
c = 18.153 (5) ÅT = 293 K
β = 106.603 (5)°Prism, blue
V = 3225.0 (16) Å30.22 × 0.18 × 0.14 mm
Z = 4
Data collection top
Make Model CCD area-detector
diffractometer
3308 independent reflections
Radiation source: fine-focus sealed tube1948 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
φ and ω scansθmax = 26.4°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 187
Tmin = 0.852, Tmax = 0.899k = 1515
9098 measured reflectionsl = 2222
Refinement top
Refinement on F22 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.050 w = 1/[σ2(Fo2) + (0.0515P)2 + 0.9349P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.121(Δ/σ)max < 0.001
S = 1.01Δρmax = 0.22 e Å3
3308 reflectionsΔρmin = 0.24 e Å3
196 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 > 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
Co10.50000.29968 (5)0.75000.0455 (2)
Cl10.56079 (6)0.20583 (7)0.85780 (5)0.0645 (3)
N10.59297 (16)0.4073 (2)0.72835 (14)0.0459 (6)
O10.64500 (16)0.54021 (19)0.66772 (13)0.0633 (6)
O20.1336 (2)0.6841 (3)0.35106 (19)0.1186 (12)
C10.6869 (2)0.4231 (3)0.76646 (18)0.0491 (8)
C20.7457 (2)0.3752 (3)0.83099 (19)0.0585 (9)
H20.72550.32010.85760.070*
C30.8361 (2)0.4123 (3)0.8548 (2)0.0703 (10)
C40.8641 (3)0.4949 (4)0.8135 (3)0.0871 (13)
H40.92480.51870.83050.105*
C50.8066 (3)0.5432 (4)0.7491 (2)0.0841 (13)
H50.82650.59760.72170.101*
C60.7175 (2)0.5049 (3)0.7282 (2)0.0625 (9)
C70.5722 (2)0.4779 (3)0.67187 (19)0.0503 (8)
C80.4852 (2)0.4965 (3)0.61802 (17)0.0530 (8)
H80.43680.45100.62010.064*
C90.4680 (2)0.5750 (3)0.56461 (18)0.0570 (9)
H90.51780.61840.56310.068*
C100.3817 (2)0.6006 (3)0.50908 (18)0.0563 (9)
C110.3007 (3)0.5430 (3)0.5021 (2)0.0761 (11)
H110.30100.48340.53410.091*
C120.2198 (3)0.5728 (4)0.4485 (2)0.0920 (14)
H120.16650.53270.44420.110*
C130.2178 (3)0.6626 (4)0.4011 (2)0.0826 (12)
C140.2969 (3)0.7186 (3)0.4068 (2)0.0771 (12)
H140.29660.77780.37440.092*
C150.3767 (3)0.6885 (3)0.4596 (2)0.0659 (10)
H150.42980.72830.46260.079*
C160.9035 (3)0.3634 (4)0.9250 (2)0.1047 (15)
H16A0.95590.33540.91140.157*
H16B0.87430.30500.94460.157*
H16C0.92320.41880.96380.157*
C170.1299 (4)0.7713 (5)0.2981 (3)0.152 (3)
H17A0.11780.83880.32050.228*
H17B0.08180.75740.25170.228*
H17C0.18770.77640.28670.228*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0451 (4)0.0455 (4)0.0499 (4)0.0000.0202 (3)0.000
Cl10.0721 (6)0.0615 (6)0.0637 (6)0.0100 (5)0.0253 (5)0.0155 (4)
N10.0454 (16)0.0485 (15)0.0461 (14)0.0011 (12)0.0171 (13)0.0008 (12)
O10.0607 (15)0.0651 (15)0.0645 (15)0.0139 (12)0.0184 (13)0.0126 (12)
O20.088 (2)0.167 (3)0.095 (2)0.045 (2)0.016 (2)0.031 (2)
C10.046 (2)0.053 (2)0.0506 (19)0.0042 (16)0.0179 (17)0.0028 (16)
C20.058 (2)0.063 (2)0.055 (2)0.0005 (18)0.0174 (19)0.0031 (17)
C30.053 (2)0.078 (3)0.073 (2)0.002 (2)0.006 (2)0.006 (2)
C40.055 (3)0.098 (3)0.102 (3)0.020 (2)0.011 (3)0.006 (3)
C50.063 (3)0.091 (3)0.094 (3)0.029 (2)0.016 (2)0.014 (3)
C60.053 (2)0.069 (2)0.063 (2)0.0086 (19)0.012 (2)0.0045 (19)
C70.049 (2)0.0506 (19)0.055 (2)0.0083 (16)0.0198 (18)0.0022 (16)
C80.055 (2)0.057 (2)0.049 (2)0.0019 (16)0.0192 (18)0.0055 (16)
C90.058 (2)0.058 (2)0.055 (2)0.0025 (17)0.0161 (19)0.0024 (17)
C100.063 (2)0.058 (2)0.051 (2)0.0017 (18)0.0212 (18)0.0017 (17)
C110.068 (3)0.092 (3)0.071 (3)0.001 (2)0.023 (2)0.023 (2)
C120.060 (3)0.129 (4)0.087 (3)0.003 (3)0.021 (2)0.015 (3)
C130.076 (3)0.109 (3)0.060 (3)0.029 (3)0.017 (2)0.014 (2)
C140.095 (3)0.072 (3)0.062 (3)0.019 (3)0.020 (2)0.011 (2)
C150.075 (3)0.064 (2)0.057 (2)0.006 (2)0.017 (2)0.0088 (19)
C160.066 (3)0.129 (4)0.097 (3)0.003 (3)0.011 (3)0.009 (3)
C170.138 (5)0.214 (7)0.098 (4)0.096 (5)0.024 (4)0.052 (4)
Geometric parameters (Å, º) top
Co1—N12.047 (2)C8—C91.335 (4)
Co1—N1i2.047 (2)C8—H80.9300
Co1—Cl1i2.2279 (10)C9—C101.440 (4)
Co1—Cl12.2279 (10)C9—H90.9300
N1—C71.308 (4)C10—C151.388 (4)
N1—C11.408 (4)C10—C111.391 (5)
O1—C71.361 (3)C11—C121.379 (5)
O1—C61.383 (4)C11—H110.9300
O2—C131.365 (5)C12—C131.389 (6)
O2—C171.424 (5)C12—H120.9300
C1—C61.372 (4)C13—C141.360 (6)
C1—C21.383 (4)C14—C151.362 (5)
C2—C31.391 (5)C14—H140.9300
C2—H20.9300C15—H150.9300
C3—C41.393 (5)C16—H16A0.9600
C3—C161.511 (5)C16—H16B0.9600
C4—C51.377 (5)C16—H16C0.9600
C4—H40.9300C17—H17A0.9600
C5—C61.378 (5)C17—H17B0.9600
C5—H50.9300C17—H17C0.9600
C7—C81.419 (4)
N1—Co1—N1i100.08 (14)C7—C8—H8117.8
N1—Co1—Cl1i107.27 (7)C8—C9—C10127.8 (3)
N1i—Co1—Cl1i111.36 (7)C8—C9—H9116.1
N1—Co1—Cl1111.36 (7)C10—C9—H9116.1
N1i—Co1—Cl1107.27 (7)C15—C10—C11116.6 (3)
Cl1i—Co1—Cl1118.04 (6)C15—C10—C9119.5 (3)
C7—N1—C1106.1 (3)C11—C10—C9123.9 (3)
C7—N1—Co1123.4 (2)C12—C11—C10121.1 (4)
C1—N1—Co1130.5 (2)C12—C11—H11119.5
C7—O1—C6104.8 (3)C10—C11—H11119.5
C13—O2—C17116.2 (4)C11—C12—C13120.2 (4)
C6—C1—C2120.5 (3)C11—C12—H12119.9
C6—C1—N1107.0 (3)C13—C12—H12119.9
C2—C1—N1132.5 (3)C14—C13—O2126.3 (4)
C1—C2—C3117.7 (3)C14—C13—C12119.2 (4)
C1—C2—H2121.1O2—C13—C12114.5 (4)
C3—C2—H2121.1C13—C14—C15120.3 (4)
C2—C3—C4119.6 (4)C13—C14—H14119.9
C2—C3—C16120.2 (4)C15—C14—H14119.9
C4—C3—C16120.2 (4)C14—C15—C10122.6 (4)
C5—C4—C3123.4 (4)C14—C15—H15118.7
C5—C4—H4118.3C10—C15—H15118.7
C3—C4—H4118.3C3—C16—H16A109.5
C4—C5—C6115.0 (4)C3—C16—H16B109.5
C4—C5—H5122.5H16A—C16—H16B109.5
C6—C5—H5122.5C3—C16—H16C109.5
C1—C6—C5123.8 (4)H16A—C16—H16C109.5
C1—C6—O1108.8 (3)H16B—C16—H16C109.5
C5—C6—O1127.5 (3)O2—C17—H17A109.5
N1—C7—O1113.3 (3)O2—C17—H17B109.5
N1—C7—C8127.9 (3)H17A—C17—H17B109.5
O1—C7—C8118.8 (3)O2—C17—H17C109.5
C9—C8—C7124.4 (3)H17A—C17—H17C109.5
C9—C8—H8117.8H17B—C17—H17C109.5
N1i—Co1—N1—C761.4 (2)C7—O1—C6—C5179.5 (4)
Cl1i—Co1—N1—C754.9 (2)C1—N1—C7—O10.7 (3)
Cl1—Co1—N1—C7174.5 (2)Co1—N1—C7—O1179.20 (19)
N1i—Co1—N1—C1118.8 (3)C1—N1—C7—C8178.0 (3)
Cl1i—Co1—N1—C1125.0 (2)Co1—N1—C7—C82.1 (5)
Cl1—Co1—N1—C15.6 (3)C6—O1—C7—N10.6 (4)
C7—N1—C1—C60.5 (3)C6—O1—C7—C8178.2 (3)
Co1—N1—C1—C6179.4 (2)N1—C7—C8—C9175.7 (3)
C7—N1—C1—C2177.7 (3)O1—C7—C8—C93.0 (5)
Co1—N1—C1—C22.4 (5)C7—C8—C9—C10178.7 (3)
C6—C1—C2—C30.5 (5)C8—C9—C10—C15177.7 (3)
N1—C1—C2—C3178.6 (3)C8—C9—C10—C111.3 (6)
C1—C2—C3—C40.1 (5)C15—C10—C11—C120.2 (6)
C1—C2—C3—C16179.8 (3)C9—C10—C11—C12178.8 (4)
C2—C3—C4—C50.1 (7)C10—C11—C12—C130.9 (7)
C16—C3—C4—C5180.0 (4)C17—O2—C13—C142.4 (7)
C3—C4—C5—C60.9 (7)C17—O2—C13—C12176.1 (4)
C2—C1—C6—C51.4 (6)C11—C12—C13—C141.8 (7)
N1—C1—C6—C5179.9 (4)C11—C12—C13—O2179.5 (4)
C2—C1—C6—O1178.3 (3)O2—C13—C14—C15179.9 (4)
N1—C1—C6—O10.2 (4)C12—C13—C14—C151.6 (6)
C4—C5—C6—C11.5 (6)C13—C14—C15—C100.4 (6)
C4—C5—C6—O1178.1 (4)C11—C10—C15—C140.4 (5)
C7—O1—C6—C10.2 (4)C9—C10—C15—C14178.6 (3)
Symmetry code: (i) x+1, y, z+3/2.
 

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