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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
CCDC reference: 226649
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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 = 660.43 | Dx = 1.360 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 899 reflections |
a = 15.172 (4) Å | θ = 2.3–21.8° |
b = 12.218 (3) Å | µ = 0.74 mm−1 |
c = 18.153 (5) Å | T = 293 K |
β = 106.603 (5)° | Prism, blue |
V = 3225.0 (16) Å3 | 0.22 × 0.18 × 0.14 mm |
Z = 4 | |
Data collection top
Make Model CCD area-detector diffractometer | 3308 independent reflections |
Radiation source: fine-focus sealed tube | 1948 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.048 |
φ and ω scans | θmax = 26.4°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | h = −18→7 |
Tmin = 0.852, Tmax = 0.899 | k = −15→15 |
9098 measured reflections | l = −22→22 |
Refinement top
Refinement on F2 | 2 restraints |
Least-squares matrix: full | H-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 = 1.01 | Δρmax = 0.22 e Å−3 |
3308 reflections | Δρmin = −0.24 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Co1 | 0.5000 | 0.29968 (5) | 0.7500 | 0.0455 (2) | |
Cl1 | 0.56079 (6) | 0.20583 (7) | 0.85780 (5) | 0.0645 (3) | |
N1 | 0.59297 (16) | 0.4073 (2) | 0.72835 (14) | 0.0459 (6) | |
O1 | 0.64500 (16) | 0.54021 (19) | 0.66772 (13) | 0.0633 (6) | |
O2 | 0.1336 (2) | 0.6841 (3) | 0.35106 (19) | 0.1186 (12) | |
C1 | 0.6869 (2) | 0.4231 (3) | 0.76646 (18) | 0.0491 (8) | |
C2 | 0.7457 (2) | 0.3752 (3) | 0.83099 (19) | 0.0585 (9) | |
H2 | 0.7255 | 0.3201 | 0.8576 | 0.070* | |
C3 | 0.8361 (2) | 0.4123 (3) | 0.8548 (2) | 0.0703 (10) | |
C4 | 0.8641 (3) | 0.4949 (4) | 0.8135 (3) | 0.0871 (13) | |
H4 | 0.9248 | 0.5187 | 0.8305 | 0.105* | |
C5 | 0.8066 (3) | 0.5432 (4) | 0.7491 (2) | 0.0841 (13) | |
H5 | 0.8265 | 0.5976 | 0.7217 | 0.101* | |
C6 | 0.7175 (2) | 0.5049 (3) | 0.7282 (2) | 0.0625 (9) | |
C7 | 0.5722 (2) | 0.4779 (3) | 0.67187 (19) | 0.0503 (8) | |
C8 | 0.4852 (2) | 0.4965 (3) | 0.61802 (17) | 0.0530 (8) | |
H8 | 0.4368 | 0.4510 | 0.6201 | 0.064* | |
C9 | 0.4680 (2) | 0.5750 (3) | 0.56461 (18) | 0.0570 (9) | |
H9 | 0.5178 | 0.6184 | 0.5631 | 0.068* | |
C10 | 0.3817 (2) | 0.6006 (3) | 0.50908 (18) | 0.0563 (9) | |
C11 | 0.3007 (3) | 0.5430 (3) | 0.5021 (2) | 0.0761 (11) | |
H11 | 0.3010 | 0.4834 | 0.5341 | 0.091* | |
C12 | 0.2198 (3) | 0.5728 (4) | 0.4485 (2) | 0.0920 (14) | |
H12 | 0.1665 | 0.5327 | 0.4442 | 0.110* | |
C13 | 0.2178 (3) | 0.6626 (4) | 0.4011 (2) | 0.0826 (12) | |
C14 | 0.2969 (3) | 0.7186 (3) | 0.4068 (2) | 0.0771 (12) | |
H14 | 0.2966 | 0.7778 | 0.3744 | 0.092* | |
C15 | 0.3767 (3) | 0.6885 (3) | 0.4596 (2) | 0.0659 (10) | |
H15 | 0.4298 | 0.7283 | 0.4626 | 0.079* | |
C16 | 0.9035 (3) | 0.3634 (4) | 0.9250 (2) | 0.1047 (15) | |
H16A | 0.9559 | 0.3354 | 0.9114 | 0.157* | |
H16B | 0.8743 | 0.3050 | 0.9446 | 0.157* | |
H16C | 0.9232 | 0.4188 | 0.9638 | 0.157* | |
C17 | 0.1299 (4) | 0.7713 (5) | 0.2981 (3) | 0.152 (3) | |
H17A | 0.1178 | 0.8388 | 0.3205 | 0.228* | |
H17B | 0.0818 | 0.7574 | 0.2517 | 0.228* | |
H17C | 0.1877 | 0.7764 | 0.2867 | 0.228* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0451 (4) | 0.0455 (4) | 0.0499 (4) | 0.000 | 0.0202 (3) | 0.000 |
Cl1 | 0.0721 (6) | 0.0615 (6) | 0.0637 (6) | 0.0100 (5) | 0.0253 (5) | 0.0155 (4) |
N1 | 0.0454 (16) | 0.0485 (15) | 0.0461 (14) | −0.0011 (12) | 0.0171 (13) | 0.0008 (12) |
O1 | 0.0607 (15) | 0.0651 (15) | 0.0645 (15) | −0.0139 (12) | 0.0184 (13) | 0.0126 (12) |
O2 | 0.088 (2) | 0.167 (3) | 0.095 (2) | 0.045 (2) | 0.016 (2) | 0.031 (2) |
C1 | 0.046 (2) | 0.053 (2) | 0.0506 (19) | −0.0042 (16) | 0.0179 (17) | −0.0028 (16) |
C2 | 0.058 (2) | 0.063 (2) | 0.055 (2) | −0.0005 (18) | 0.0174 (19) | 0.0031 (17) |
C3 | 0.053 (2) | 0.078 (3) | 0.073 (2) | −0.002 (2) | 0.006 (2) | −0.006 (2) |
C4 | 0.055 (3) | 0.098 (3) | 0.102 (3) | −0.020 (2) | 0.011 (3) | −0.006 (3) |
C5 | 0.063 (3) | 0.091 (3) | 0.094 (3) | −0.029 (2) | 0.016 (2) | 0.014 (3) |
C6 | 0.053 (2) | 0.069 (2) | 0.063 (2) | −0.0086 (19) | 0.012 (2) | 0.0045 (19) |
C7 | 0.049 (2) | 0.0506 (19) | 0.055 (2) | −0.0083 (16) | 0.0198 (18) | −0.0022 (16) |
C8 | 0.055 (2) | 0.057 (2) | 0.049 (2) | −0.0019 (16) | 0.0192 (18) | 0.0055 (16) |
C9 | 0.058 (2) | 0.058 (2) | 0.055 (2) | −0.0025 (17) | 0.0161 (19) | 0.0024 (17) |
C10 | 0.063 (2) | 0.058 (2) | 0.051 (2) | 0.0017 (18) | 0.0212 (18) | 0.0017 (17) |
C11 | 0.068 (3) | 0.092 (3) | 0.071 (3) | 0.001 (2) | 0.023 (2) | 0.023 (2) |
C12 | 0.060 (3) | 0.129 (4) | 0.087 (3) | −0.003 (3) | 0.021 (2) | 0.015 (3) |
C13 | 0.076 (3) | 0.109 (3) | 0.060 (3) | 0.029 (3) | 0.017 (2) | 0.014 (2) |
C14 | 0.095 (3) | 0.072 (3) | 0.062 (3) | 0.019 (3) | 0.020 (2) | 0.011 (2) |
C15 | 0.075 (3) | 0.064 (2) | 0.057 (2) | 0.006 (2) | 0.017 (2) | 0.0088 (19) |
C16 | 0.066 (3) | 0.129 (4) | 0.097 (3) | 0.003 (3) | −0.011 (3) | 0.009 (3) |
C17 | 0.138 (5) | 0.214 (7) | 0.098 (4) | 0.096 (5) | 0.024 (4) | 0.052 (4) |
Geometric parameters (Å, º) top
Co1—N1 | 2.047 (2) | C8—C9 | 1.335 (4) |
Co1—N1i | 2.047 (2) | C8—H8 | 0.9300 |
Co1—Cl1i | 2.2279 (10) | C9—C10 | 1.440 (4) |
Co1—Cl1 | 2.2279 (10) | C9—H9 | 0.9300 |
N1—C7 | 1.308 (4) | C10—C15 | 1.388 (4) |
N1—C1 | 1.408 (4) | C10—C11 | 1.391 (5) |
O1—C7 | 1.361 (3) | C11—C12 | 1.379 (5) |
O1—C6 | 1.383 (4) | C11—H11 | 0.9300 |
O2—C13 | 1.365 (5) | C12—C13 | 1.389 (6) |
O2—C17 | 1.424 (5) | C12—H12 | 0.9300 |
C1—C6 | 1.372 (4) | C13—C14 | 1.360 (6) |
C1—C2 | 1.383 (4) | C14—C15 | 1.362 (5) |
C2—C3 | 1.391 (5) | C14—H14 | 0.9300 |
C2—H2 | 0.9300 | C15—H15 | 0.9300 |
C3—C4 | 1.393 (5) | C16—H16A | 0.9600 |
C3—C16 | 1.511 (5) | C16—H16B | 0.9600 |
C4—C5 | 1.377 (5) | C16—H16C | 0.9600 |
C4—H4 | 0.9300 | C17—H17A | 0.9600 |
C5—C6 | 1.378 (5) | C17—H17B | 0.9600 |
C5—H5 | 0.9300 | C17—H17C | 0.9600 |
C7—C8 | 1.419 (4) | | |
| | | |
N1—Co1—N1i | 100.08 (14) | C7—C8—H8 | 117.8 |
N1—Co1—Cl1i | 107.27 (7) | C8—C9—C10 | 127.8 (3) |
N1i—Co1—Cl1i | 111.36 (7) | C8—C9—H9 | 116.1 |
N1—Co1—Cl1 | 111.36 (7) | C10—C9—H9 | 116.1 |
N1i—Co1—Cl1 | 107.27 (7) | C15—C10—C11 | 116.6 (3) |
Cl1i—Co1—Cl1 | 118.04 (6) | C15—C10—C9 | 119.5 (3) |
C7—N1—C1 | 106.1 (3) | C11—C10—C9 | 123.9 (3) |
C7—N1—Co1 | 123.4 (2) | C12—C11—C10 | 121.1 (4) |
C1—N1—Co1 | 130.5 (2) | C12—C11—H11 | 119.5 |
C7—O1—C6 | 104.8 (3) | C10—C11—H11 | 119.5 |
C13—O2—C17 | 116.2 (4) | C11—C12—C13 | 120.2 (4) |
C6—C1—C2 | 120.5 (3) | C11—C12—H12 | 119.9 |
C6—C1—N1 | 107.0 (3) | C13—C12—H12 | 119.9 |
C2—C1—N1 | 132.5 (3) | C14—C13—O2 | 126.3 (4) |
C1—C2—C3 | 117.7 (3) | C14—C13—C12 | 119.2 (4) |
C1—C2—H2 | 121.1 | O2—C13—C12 | 114.5 (4) |
C3—C2—H2 | 121.1 | C13—C14—C15 | 120.3 (4) |
C2—C3—C4 | 119.6 (4) | C13—C14—H14 | 119.9 |
C2—C3—C16 | 120.2 (4) | C15—C14—H14 | 119.9 |
C4—C3—C16 | 120.2 (4) | C14—C15—C10 | 122.6 (4) |
C5—C4—C3 | 123.4 (4) | C14—C15—H15 | 118.7 |
C5—C4—H4 | 118.3 | C10—C15—H15 | 118.7 |
C3—C4—H4 | 118.3 | C3—C16—H16A | 109.5 |
C4—C5—C6 | 115.0 (4) | C3—C16—H16B | 109.5 |
C4—C5—H5 | 122.5 | H16A—C16—H16B | 109.5 |
C6—C5—H5 | 122.5 | C3—C16—H16C | 109.5 |
C1—C6—C5 | 123.8 (4) | H16A—C16—H16C | 109.5 |
C1—C6—O1 | 108.8 (3) | H16B—C16—H16C | 109.5 |
C5—C6—O1 | 127.5 (3) | O2—C17—H17A | 109.5 |
N1—C7—O1 | 113.3 (3) | O2—C17—H17B | 109.5 |
N1—C7—C8 | 127.9 (3) | H17A—C17—H17B | 109.5 |
O1—C7—C8 | 118.8 (3) | O2—C17—H17C | 109.5 |
C9—C8—C7 | 124.4 (3) | H17A—C17—H17C | 109.5 |
C9—C8—H8 | 117.8 | H17B—C17—H17C | 109.5 |
| | | |
N1i—Co1—N1—C7 | −61.4 (2) | C7—O1—C6—C5 | −179.5 (4) |
Cl1i—Co1—N1—C7 | 54.9 (2) | C1—N1—C7—O1 | 0.7 (3) |
Cl1—Co1—N1—C7 | −174.5 (2) | Co1—N1—C7—O1 | −179.20 (19) |
N1i—Co1—N1—C1 | 118.8 (3) | C1—N1—C7—C8 | −178.0 (3) |
Cl1i—Co1—N1—C1 | −125.0 (2) | Co1—N1—C7—C8 | 2.1 (5) |
Cl1—Co1—N1—C1 | 5.6 (3) | C6—O1—C7—N1 | −0.6 (4) |
C7—N1—C1—C6 | −0.5 (3) | C6—O1—C7—C8 | 178.2 (3) |
Co1—N1—C1—C6 | 179.4 (2) | N1—C7—C8—C9 | 175.7 (3) |
C7—N1—C1—C2 | 177.7 (3) | O1—C7—C8—C9 | −3.0 (5) |
Co1—N1—C1—C2 | −2.4 (5) | C7—C8—C9—C10 | −178.7 (3) |
C6—C1—C2—C3 | −0.5 (5) | C8—C9—C10—C15 | 177.7 (3) |
N1—C1—C2—C3 | −178.6 (3) | C8—C9—C10—C11 | −1.3 (6) |
C1—C2—C3—C4 | −0.1 (5) | C15—C10—C11—C12 | −0.2 (6) |
C1—C2—C3—C16 | 179.8 (3) | C9—C10—C11—C12 | 178.8 (4) |
C2—C3—C4—C5 | −0.1 (7) | C10—C11—C12—C13 | −0.9 (7) |
C16—C3—C4—C5 | 180.0 (4) | C17—O2—C13—C14 | 2.4 (7) |
C3—C4—C5—C6 | 0.9 (7) | C17—O2—C13—C12 | −176.1 (4) |
C2—C1—C6—C5 | 1.4 (6) | C11—C12—C13—C14 | 1.8 (7) |
N1—C1—C6—C5 | 179.9 (4) | C11—C12—C13—O2 | −179.5 (4) |
C2—C1—C6—O1 | −178.3 (3) | O2—C13—C14—C15 | 179.9 (4) |
N1—C1—C6—O1 | 0.2 (4) | C12—C13—C14—C15 | −1.6 (6) |
C4—C5—C6—C1 | −1.5 (6) | C13—C14—C15—C10 | 0.4 (6) |
C4—C5—C6—O1 | 178.1 (4) | C11—C10—C15—C14 | 0.4 (5) |
C7—O1—C6—C1 | 0.2 (4) | C9—C10—C15—C14 | −178.6 (3) |
Symmetry code: (i) −x+1, y, −z+3/2. |
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