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metal-organic compounds
In the title compound, (C2H8N)2[Ti(C7H4O3)3], the TiIV atom is chelated by three salicylate ligands in a mer-octahedral geometry. The cations and complex anions are linked by hydrogen bonds into a layer structure.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680502475X/ob6556sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680502475X/ob6556Isup2.hkl |
CCDC reference: 283970
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.004 Å
- R factor = 0.055
- wR factor = 0.186
- Data-to-parameter ratio = 16.9
checkCIF/PLATON results
No syntax errors found
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.784 0.926 Tmin(prime) and Tmax expected: 0.870 0.925 RR(prime) = 0.900 Please check that your absorption correction is appropriate. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.90 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.41 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 3 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, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Crystal data top
(C2H8N)2[Ti(C7H4O3)3] | F(000) = 1144 |
Mr = 548.39 | Dx = 1.426 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 3721 reflections |
a = 11.589 (1) Å | θ = 2.2–25.2° |
b = 14.270 (1) Å | µ = 0.39 mm−1 |
c = 15.463 (1) Å | T = 295 K |
β = 92.259 (1)° | Block, red |
V = 2555.1 (3) Å3 | 0.35 × 0.22 × 0.20 mm |
Z = 4 |
Data collection top
Bruker APEX area-detector diffractometer | 5654 independent reflections |
Radiation source: fine-focus sealed tube | 4430 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
φ and ω scans | θmax = 27.5°, θmin = 1.9° |
Absorption correction: multi-scan SADABS (Sheldrick, 1996) | h = −13→15 |
Tmin = 0.784, Tmax = 0.926 | k = −18→13 |
14492 measured reflections | l = −19→20 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.186 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.1131P)2 + 0.5921P] where P = (Fo2 + 2Fc2)/3 |
5654 reflections | (Δ/σ)max = 0.001 |
334 parameters | Δρmax = 0.65 e Å−3 |
0 restraints | Δρmin = −0.27 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Ti1 | 0.60858 (4) | 0.25981 (3) | 0.62969 (3) | 0.0346 (2) | |
O1 | 0.7426 (2) | 0.1916 (1) | 0.6588 (1) | 0.0422 (5) | |
O2 | 0.7127 (2) | 0.3599 (1) | 0.5919 (1) | 0.0417 (5) | |
O3 | 0.8649 (2) | 0.4493 (2) | 0.5843 (2) | 0.0655 (7) | |
O4 | 0.5971 (2) | 0.3123 (1) | 0.7423 (1) | 0.0434 (5) | |
O5 | 0.4688 (2) | 0.3451 (1) | 0.6003 (1) | 0.0395 (4) | |
O6 | 0.3017 (2) | 0.4143 (1) | 0.6145 (1) | 0.0456 (5) | |
O7 | 0.5880 (2) | 0.2168 (1) | 0.5145 (1) | 0.0415 (5) | |
O8 | 0.4988 (2) | 0.1623 (1) | 0.6607 (1) | 0.0418 (5) | |
O9 | 0.3362 (2) | 0.0828 (2) | 0.6519 (1) | 0.0575 (6) | |
N1 | 0.6948 (2) | 0.5871 (2) | 0.5648 (2) | 0.0460 (6) | |
N2 | 0.1845 (2) | 0.5769 (2) | 0.6740 (2) | 0.0507 (6) | |
C1 | 0.8541 (2) | 0.2040 (2) | 0.6468 (2) | 0.034 (1) | |
C2 | 0.9310 (2) | 0.1294 (2) | 0.6612 (2) | 0.042 (1) | |
C3 | 1.0469 (3) | 0.1398 (2) | 0.6503 (2) | 0.050 (1) | |
C4 | 1.0908 (3) | 0.2247 (3) | 0.6248 (2) | 0.056 (1) | |
C5 | 1.0170 (2) | 0.2985 (2) | 0.6088 (2) | 0.050 (1) | |
C6 | 0.8988 (2) | 0.2900 (2) | 0.6185 (2) | 0.035 (1) | |
C7 | 0.8226 (2) | 0.3716 (2) | 0.5976 (2) | 0.036 (1) | |
C8 | 0.5074 (2) | 0.3420 (2) | 0.7847 (2) | 0.037 (1) | |
C9 | 0.5179 (3) | 0.3494 (2) | 0.8751 (2) | 0.048 (1) | |
C10 | 0.4245 (3) | 0.3727 (2) | 0.9226 (2) | 0.055 (1) | |
C11 | 0.3170 (3) | 0.3900 (2) | 0.8824 (2) | 0.051 (1) | |
C12 | 0.3075 (3) | 0.3893 (2) | 0.7942 (2) | 0.043 (1) | |
C13 | 0.4010 (2) | 0.3668 (2) | 0.7436 (2) | 0.034 (1) | |
C14 | 0.3890 (2) | 0.3752 (2) | 0.6478 (2) | 0.033 (1) | |
C15 | 0.5051 (2) | 0.1654 (2) | 0.4749 (2) | 0.035 (1) | |
C16 | 0.5050 (3) | 0.1574 (2) | 0.3843 (2) | 0.047 (1) | |
C17 | 0.4226 (3) | 0.1032 (3) | 0.3412 (2) | 0.058 (1) | |
C18 | 0.3372 (3) | 0.0591 (3) | 0.3858 (2) | 0.067 (1) | |
C19 | 0.3358 (3) | 0.0673 (2) | 0.4740 (2) | 0.058 (1) | |
C20 | 0.4200 (2) | 0.1197 (2) | 0.5204 (2) | 0.039 (1) | |
C21 | 0.4164 (2) | 0.1212 (2) | 0.6164 (2) | 0.039 (1) | |
C22 | 0.7549 (3) | 0.6720 (3) | 0.5974 (3) | 0.073 (1) | |
C23 | 0.5802 (3) | 0.5721 (3) | 0.5997 (2) | 0.071 (1) | |
C24 | 0.2662 (3) | 0.6466 (3) | 0.6468 (2) | 0.070 (1) | |
C25 | 0.0679 (3) | 0.5863 (3) | 0.6350 (3) | 0.076 (1) | |
H1a | 0.7392 | 0.5369 | 0.5778 | 0.055* | |
H1b | 0.6871 | 0.5908 | 0.5068 | 0.055* | |
H2a | 0.2118 | 0.5198 | 0.6609 | 0.061* | |
H2b | 0.1802 | 0.5799 | 0.7319 | 0.061* | |
H2 | 0.9028 | 0.0716 | 0.6784 | 0.050* | |
H3 | 1.0963 | 0.0893 | 0.6602 | 0.061* | |
H4 | 1.1698 | 0.2319 | 0.6184 | 0.067* | |
H5 | 1.0469 | 0.3555 | 0.5911 | 0.060* | |
H9 | 0.5890 | 0.3385 | 0.9032 | 0.058* | |
H10 | 0.4332 | 0.3768 | 0.9825 | 0.066* | |
H11 | 0.2530 | 0.4019 | 0.9151 | 0.061* | |
H12 | 0.2369 | 0.4041 | 0.7670 | 0.051* | |
H16 | 0.5605 | 0.1887 | 0.3534 | 0.056* | |
H17 | 0.4245 | 0.0964 | 0.2814 | 0.070* | |
H18 | 0.2809 | 0.0239 | 0.3561 | 0.080* | |
H19 | 0.2780 | 0.0375 | 0.5038 | 0.070* | |
H22a | 0.8289 | 0.6766 | 0.5719 | 0.109* | |
H22b | 0.7654 | 0.6682 | 0.6592 | 0.109* | |
H22c | 0.7096 | 0.7263 | 0.5823 | 0.109* | |
H23a | 0.5470 | 0.5158 | 0.5756 | 0.106* | |
H23b | 0.5312 | 0.6244 | 0.5848 | 0.106* | |
H23c | 0.5875 | 0.5664 | 0.6616 | 0.106* | |
H24a | 0.3401 | 0.6351 | 0.6749 | 0.105* | |
H24b | 0.2395 | 0.7079 | 0.6622 | 0.105* | |
H24c | 0.2730 | 0.6432 | 0.5852 | 0.105* | |
H25a | 0.0196 | 0.5375 | 0.6563 | 0.114* | |
H25b | 0.0709 | 0.5814 | 0.5732 | 0.114* | |
H25c | 0.0367 | 0.6462 | 0.6499 | 0.114* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0286 (3) | 0.0393 (3) | 0.0362 (3) | 0.0001 (2) | 0.0036 (2) | 0.0000 (2) |
O1 | 0.034 (1) | 0.043 (1) | 0.050 (1) | 0.004 (1) | 0.009 (1) | 0.008 (1) |
O2 | 0.031 (1) | 0.039 (1) | 0.055 (1) | −0.001 (1) | −0.003 (1) | 0.007 (1) |
O3 | 0.043 (1) | 0.038 (1) | 0.115 (2) | −0.006 (1) | −0.003 (1) | 0.005 (1) |
O4 | 0.036 (1) | 0.057 (1) | 0.036 (1) | 0.006 (1) | −0.003 (1) | −0.007 (1) |
O5 | 0.037 (1) | 0.050 (1) | 0.032 (1) | 0.004 (1) | 0.003 (1) | 0.002 (1) |
O6 | 0.041 (1) | 0.057 (1) | 0.039 (1) | 0.014 (1) | −0.002 (1) | 0.003 (1) |
O7 | 0.037 (1) | 0.051 (1) | 0.038 (1) | −0.009 (1) | 0.011 (1) | −0.006 (1) |
O8 | 0.041 (1) | 0.046 (1) | 0.039 (1) | −0.007 (1) | 0.003 (1) | 0.004 (1) |
O9 | 0.048 (1) | 0.076 (2) | 0.049 (1) | −0.021 (1) | 0.012 (1) | 0.009 (1) |
N1 | 0.057 (2) | 0.040 (1) | 0.040 (1) | 0.010 (1) | −0.007 (1) | −0.001 (1) |
N2 | 0.056 (2) | 0.050 (2) | 0.046 (1) | 0.005 (1) | 0.003 (1) | −0.007 (1) |
C1 | 0.032 (1) | 0.041 (1) | 0.030 (1) | 0.004 (1) | −0.002 (1) | −0.004 (1) |
C2 | 0.046 (2) | 0.042 (2) | 0.037 (1) | 0.007 (1) | −0.006 (1) | −0.001 (1) |
C3 | 0.041 (2) | 0.057 (2) | 0.053 (2) | 0.016 (1) | −0.009 (1) | −0.003 (1) |
C4 | 0.029 (2) | 0.069 (2) | 0.070 (2) | 0.006 (1) | −0.001 (1) | −0.004 (2) |
C5 | 0.035 (2) | 0.052 (2) | 0.062 (2) | −0.004 (1) | 0.002 (1) | −0.002 (2) |
C6 | 0.031 (1) | 0.041 (1) | 0.033 (1) | 0.001 (1) | 0.003 (1) | −0.005 (1) |
C7 | 0.035 (1) | 0.038 (1) | 0.036 (1) | −0.001 (1) | 0.003 (1) | −0.004 (1) |
C8 | 0.044 (2) | 0.030 (1) | 0.037 (1) | 0.000 (1) | −0.003 (1) | −0.001 (1) |
C9 | 0.058 (2) | 0.048 (2) | 0.038 (2) | 0.007 (1) | −0.008 (1) | −0.001 (1) |
C10 | 0.083 (2) | 0.047 (2) | 0.035 (2) | 0.006 (2) | 0.002 (2) | −0.002 (1) |
C11 | 0.062 (2) | 0.045 (2) | 0.046 (2) | 0.005 (1) | 0.022 (1) | −0.001 (1) |
C12 | 0.046 (2) | 0.037 (1) | 0.045 (2) | 0.005 (1) | 0.006 (1) | 0.003 (1) |
C13 | 0.040 (1) | 0.027 (1) | 0.033 (1) | −0.001 (1) | 0.002 (1) | 0.001 (1) |
C14 | 0.034 (1) | 0.031 (1) | 0.033 (1) | −0.003 (1) | 0.003 (1) | 0.001 (1) |
C15 | 0.035 (1) | 0.032 (1) | 0.039 (1) | 0.004 (1) | 0.004 (1) | 0.001 (1) |
C16 | 0.050 (2) | 0.054 (2) | 0.037 (1) | 0.000 (1) | 0.012 (1) | 0.001 (1) |
C17 | 0.068 (2) | 0.069 (2) | 0.038 (2) | −0.007 (2) | −0.005 (2) | −0.006 (2) |
C18 | 0.075 (2) | 0.075 (2) | 0.049 (2) | −0.027 (2) | −0.011 (2) | 0.000 (2) |
C19 | 0.056 (2) | 0.063 (2) | 0.055 (2) | −0.024 (2) | −0.004 (2) | 0.014 (2) |
C20 | 0.039 (2) | 0.037 (1) | 0.039 (1) | 0.001 (1) | 0.003 (1) | 0.006 (1) |
C21 | 0.038 (2) | 0.036 (1) | 0.042 (2) | 0.002 (1) | 0.005 (1) | 0.005 (1) |
C22 | 0.063 (2) | 0.057 (2) | 0.097 (3) | −0.002 (2) | −0.014 (2) | −0.015 (2) |
C23 | 0.078 (3) | 0.068 (2) | 0.066 (2) | −0.009 (2) | 0.008 (2) | 0.0029 (2) |
C24 | 0.071 (3) | 0.064 (2) | 0.073 (2) | −0.016 (2) | −0.001 (2) | 0.0024 (2) |
C25 | 0.052 (2) | 0.096 (3) | 0.079 (3) | 0.001 (2) | −0.012 (2) | −0.024 (2) |
Geometric parameters (Å, º) top
Ti1—O1 | 1.872 (2) | C15—C16 | 1.406 (4) |
Ti1—O2 | 1.973 (2) | C16—C17 | 1.380 (4) |
Ti1—O5 | 2.063 (2) | C17—C18 | 1.380 (5) |
Ti1—O4 | 1.906 (2) | C18—C19 | 1.370 (5) |
Ti1—O7 | 1.891 (2) | C19—C20 | 1.404 (4) |
Ti1—O8 | 1.958 (2) | C20—C21 | 1.486 (4) |
O1—C1 | 1.324 (3) | N1—H1b | 0.90 |
O2—C7 | 1.284 (3) | N1—H1a | 0.90 |
O3—C7 | 1.233 (3) | N2—H2b | 0.90 |
O4—C8 | 1.319 (3) | N2—H2a | 0.90 |
O5—C14 | 1.278 (3) | C2—H2 | 0.93 |
O6—C14 | 1.248 (3) | C3—H3 | 0.93 |
O7—C15 | 1.337 (3) | C4—H4 | 0.93 |
O8—C21 | 1.293 (3) | C5—H5 | 0.93 |
O9—C21 | 1.228 (3) | C9—H9 | 0.93 |
N1—C23 | 1.469 (4) | C10—H10 | 0.93 |
N1—C22 | 1.475 (4) | C11—H11 | 0.93 |
N2—C24 | 1.447 (4) | C12—H12 | 0.93 |
N2—C25 | 1.464 (4) | C16—H16 | 0.93 |
C1—C2 | 1.401 (4) | C17—H17 | 0.93 |
C1—C6 | 1.409 (4) | C18—H18 | 0.93 |
C2—C3 | 1.368 (4) | C19—H19 | 0.93 |
C3—C4 | 1.377 (5) | C22—H22a | 0.96 |
C4—C5 | 1.373 (4) | C22—H22b | 0.96 |
C5—C6 | 1.390 (4) | C22—H22c | 0.96 |
C6—C7 | 1.489 (4) | C23—H23a | 0.96 |
C8—C9 | 1.403 (4) | C23—H23b | 0.96 |
C8—C13 | 1.410 (4) | C23—H23c | 0.96 |
C9—C10 | 1.372 (4) | C24—H24a | 0.96 |
C10—C11 | 1.392 (5) | C24—H24b | 0.96 |
C11—C12 | 1.364 (4) | C24—H24c | 0.96 |
C12—C13 | 1.399 (4) | C25—H25a | 0.96 |
C13—C14 | 1.487 (3) | C25—H25b | 0.96 |
C15—C20 | 1.395 (4) | C25—H25c | 0.96 |
O1—Ti1—O2 | 86.35 (8) | O9—C21—C20 | 119.5 (2) |
O1—Ti1—O4 | 94.11 (8) | O8—C21—C20 | 119.1 (2) |
O1—Ti1—O5 | 175.11 (8) | C23—N1—H1b | 108.6 |
O1—Ti1—O8 | 96.46 (8) | C22—N1—H1b | 108.6 |
O1—Ti1—O7 | 97.50 (9) | C23—N1—H1a | 108.6 |
O2—Ti1—O4 | 92.97 (9) | C22—N1—H1a | 108.6 |
O2—Ti1—O5 | 89.51 (8) | H1b—N1—H1a | 107.6 |
O2—Ti1—O7 | 90.66 (8) | C24—N2—H2b | 108.5 |
O2—Ti1—O8 | 176.31 (8) | C25—N2—H2b | 108.5 |
O4—Ti1—O5 | 83.49 (8) | C24—N2—H2a | 108.5 |
O4—Ti1—O7 | 168.03 (8) | C25—N2—H2a | 108.5 |
O4—Ti1—O8 | 89.23 (9) | H2b—N2—H2a | 107.5 |
O5—Ti1—O7 | 85.14 (8) | C3—C2—H2 | 119.3 |
O5—Ti1—O8 | 87.79 (8) | C1—C2—H2 | 119.3 |
O7—Ti1—O8 | 86.60 (8) | C2—C3—H3 | 119.8 |
C1—O1—Ti1 | 134.6 (2) | C4—C3—H3 | 119.8 |
C7—O2—Ti1 | 133.7 (2) | C5—C4—H4 | 120.3 |
C8—O4—Ti1 | 131.6 (2) | C3—C4—H4 | 120.3 |
C14—O5—Ti1 | 130.6 (2) | C4—C5—H5 | 119.2 |
C15—O7—Ti1 | 132.1 (2) | C6—C5—H5 | 119.2 |
C21—O8—Ti1 | 131.7 (2) | C10—C9—H9 | 119.6 |
C23—N1—C22 | 114.6 (3) | C8—C9—H9 | 119.6 |
C24—N2—C25 | 114.9 (3) | C9—C10—H10 | 119.5 |
O1—C1—C2 | 119.7 (3) | C11—C10—H10 | 119.5 |
O1—C1—C6 | 122.2 (2) | C12—C11—H11 | 120.7 |
C2—C1—C6 | 118.1 (2) | C10—C11—H11 | 120.7 |
C3—C2—C1 | 121.3 (3) | C11—C12—H12 | 119.1 |
C2—C3—C4 | 120.4 (3) | C13—C12—H12 | 119.1 |
C5—C4—C3 | 119.4 (3) | C17—C16—H16 | 120.0 |
C4—C5—C6 | 121.6 (3) | C15—C16—H16 | 120.0 |
C5—C6—C1 | 119.0 (3) | C16—C17—H17 | 119.6 |
C5—C6—C7 | 119.2 (3) | C18—C17—H17 | 119.6 |
C1—C6—C7 | 121.8 (2) | C19—C18—H18 | 120.2 |
O3—C7—O2 | 120.4 (2) | C17—C18—H18 | 120.2 |
O3—C7—C6 | 120.2 (2) | C18—C19—H19 | 119.4 |
O2—C7—C6 | 119.5 (2) | C20—C19—H19 | 119.4 |
O4—C8—C9 | 118.7 (2) | N1—C22—H22a | 109.5 |
O4—C8—C13 | 123.3 (2) | N1—C22—H22b | 109.5 |
C9—C8—C13 | 118.0 (3) | H22a—C22—H22b | 109.5 |
C10—C9—C8 | 120.8 (3) | N1—C22—H22c | 109.5 |
C9—C10—C11 | 121.0 (3) | H22a—C22—H22c | 109.5 |
C12—C11—C10 | 118.7 (3) | H22b—C22—H22c | 109.5 |
C11—C12—C13 | 121.8 (3) | N1—C23—H23a | 109.5 |
C12—C13—C8 | 119.3 (2) | N1—C23—H23b | 109.5 |
C12—C13—C14 | 119.6 (2) | H23a—C23—H23b | 109.5 |
C8—C13—C14 | 121.0 (2) | N1—C23—H23c | 109.5 |
O6—C14—O5 | 120.3 (2) | H23a—C23—H23c | 109.5 |
O6—C14—C13 | 119.4 (2) | H23b—C23—H23c | 109.5 |
O5—C14—C13 | 120.3 (2) | N2—C24—H24a | 109.5 |
O7—C15—C20 | 122.4 (2) | N2—C24—H24b | 109.5 |
O7—C15—C16 | 118.2 (2) | H24a—C24—H24b | 109.5 |
C20—C15—C16 | 119.4 (2) | N2—C24—H24c | 109.5 |
C17—C16—C15 | 120.0 (3) | H24a—C24—H24c | 109.5 |
C16—C17—C18 | 120.7 (3) | H24b—C24—H24c | 109.5 |
C19—C18—C17 | 119.7 (3) | N2—C25—H25a | 109.5 |
C18—C19—C20 | 121.2 (3) | N2—C25—H25b | 109.5 |
C15—C20—C19 | 118.9 (3) | H25a—C25—H25b | 109.5 |
C15—C20—C21 | 123.0 (2) | N2—C25—H25c | 109.5 |
C19—C20—C21 | 118.1 (3) | H25a—C25—H25c | 109.5 |
O9—C21—O8 | 121.4 (2) | H25b—C25—H25c | 109.5 |
O7—Ti1—O1—C1 | 82.4 (2) | C1—C6—C7—O3 | 170.2 (3) |
O4—Ti1—O1—C1 | −100.5 (2) | C5—C6—C7—O2 | 168.1 (2) |
O8—Ti1—O1—C1 | 169.8 (2) | C1—C6—C7—O2 | −11.0 (4) |
O2—Ti1—O1—C1 | −7.8 (2) | Ti1—O4—C8—C9 | 159.9 (2) |
O1—Ti1—O2—C7 | −7.4 (2) | Ti1—O4—C8—C13 | −20.2 (4) |
O7—Ti1—O2—C7 | −104.9 (2) | O4—C8—C9—C10 | −174.7 (3) |
O4—Ti1—O2—C7 | 86.5 (2) | C13—C8—C9—C10 | 5.3 (4) |
O5—Ti1—O2—C7 | 170.0 (2) | C8—C9—C10—C11 | −0.4 (5) |
O1—Ti1—O4—C8 | −152.6 (2) | C9—C10—C11—C12 | −4.0 (5) |
O7—Ti1—O4—C8 | 13.4 (6) | C10—C11—C12—C13 | 3.4 (5) |
O8—Ti1—O4—C8 | −56.2 (2) | C11—C12—C13—C8 | 1.6 (4) |
O2—Ti1—O4—C8 | 120.9 (2) | C11—C12—C13—C14 | −174.6 (3) |
O5—Ti1—O4—C8 | 31.7 (2) | O4—C8—C13—C12 | 174.2 (2) |
O7—Ti1—O5—C14 | 147.7 (2) | C9—C8—C13—C12 | −5.8 (4) |
O4—Ti1—O5—C14 | −28.6 (2) | O4—C8—C13—C14 | −9.7 (4) |
O8—Ti1—O5—C14 | 60.9 (2) | C9—C8—C13—C14 | 170.2 (2) |
O2—Ti1—O5—C14 | −121.6 (2) | Ti1—O5—C14—O6 | −168.6 (2) |
O1—Ti1—O7—C15 | 115.1 (2) | Ti1—O5—C14—C13 | 13.4 (4) |
O4—Ti1—O7—C15 | −50.8 (6) | C12—C13—C14—O6 | 9.8 (4) |
O8—Ti1—O7—C15 | 19.0 (2) | C8—C13—C14—O6 | −166.3 (2) |
O2—Ti1—O7—C15 | −158.5 (2) | C12—C13—C14—O5 | −172.2 (2) |
O5—Ti1—O7—C15 | −69.1 (2) | C8—C13—C14—O5 | 11.7 (4) |
O1—Ti1—O8—C21 | −123.1 (2) | Ti1—O7—C15—C20 | −10.3 (4) |
O7—Ti1—O8—C21 | −25.9 (2) | Ti1—O7—C15—C16 | 170.0 (2) |
O4—Ti1—O8—C21 | 142.8 (2) | O7—C15—C16—C17 | 178.4 (3) |
O5—Ti1—O8—C21 | 59.3 (2) | C20—C15—C16—C17 | −1.2 (4) |
Ti1—O1—C1—C2 | −166.7 (2) | C15—C16—C17—C18 | 2.2 (5) |
Ti1—O1—C1—C6 | 12.4 (4) | C16—C17—C18—C19 | −1.5 (6) |
O1—C1—C2—C3 | −179.3 (2) | C17—C18—C19—C20 | −0.2 (6) |
C6—C1—C2—C3 | 1.6 (4) | O7—C15—C20—C19 | 179.9 (3) |
C1—C2—C3—C4 | 0.0 (4) | C16—C15—C20—C19 | −0.5 (4) |
C2—C3—C4—C5 | −1.1 (5) | O7—C15—C20—C21 | −2.2 (4) |
C3—C4—C5—C6 | 0.6 (5) | C16—C15—C20—C21 | 177.4 (2) |
C4—C5—C6—C1 | 1.1 (4) | C18—C19—C20—C15 | 1.2 (5) |
C4—C5—C6—C7 | −178.0 (3) | C18—C19—C20—C21 | −176.8 (3) |
O1—C1—C6—C5 | 178.8 (2) | Ti1—O8—C21—O9 | −158.0 (2) |
C2—C1—C6—C5 | −2.1 (4) | Ti1—O8—C21—C20 | 22.6 (4) |
O1—C1—C6—C7 | −2.1 (4) | C15—C20—C21—O9 | 176.8 (3) |
C2—C1—C6—C7 | 176.9 (2) | C19—C20—C21—O9 | −5.3 (4) |
Ti1—O2—C7—O3 | −165.1 (2) | C15—C20—C21—O8 | −3.8 (4) |
Ti1—O2—C7—C6 | 16.1 (4) | C19—C20—C21—O8 | 174.1 (3) |
C5—C6—C7—O3 | −10.7 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1a···O3 | 0.90 | 1.92 | 2.793 (3) | 163 |
N1—H1b···O6i | 0.90 | 1.89 | 2.775 (3) | 169 |
N2—H2a···O6 | 0.90 | 1.98 | 2.859 (3) | 165 |
N2—H2b···O9ii | 0.90 | 1.81 | 2.714 (3) | 177 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1/2, y+1/2, −z+3/2. |
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