| Literature DB >> 21589347 |
Abstract
The Cd(II) atom in the title compound, [CdCl(2)(C(10)H(8)N(2))(2)] exists in a distorted octa-hedral geometry [N-Cd-N = 148.29 (17)°]; the Cl atoms are cis with respect to each other.Entities:
Year: 2010 PMID: 21589347 PMCID: PMC3011694 DOI: 10.1107/S1600536810049251
Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN: 1600-5368
| [CdCl2(C10H8N2)2] | |
| Monoclinic, | Mo |
| Hall symbol: -P 2ybc | Cell parameters from 18413 reflections |
| θ = 3.1–27.4° | |
| µ = 1.39 mm−1 | |
| β = 98.775 (1)° | Block, colorless |
| 0.18 × 0.15 × 0.12 mm | |
| Rigaku R-AXIS RAPID diffractometer | 4497 independent reflections |
| Radiation source: fine-focus sealed tube | 3047 reflections with |
| graphite | |
| Detector resolution: 10.000 pixels mm-1 | θmax = 27.4°, θmin = 3.1° |
| ω scans | |
| Absorption correction: multi-scan ( | |
| 31202 measured reflections |
| Refinement on | Secondary atom site location: difference Fourier map |
| Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
| H-atom parameters constrained | |
| (Δ/σ)max = 0.001 | |
| 4497 reflections | Δρmax = 1.61 e Å−3 |
| 245 parameters | Δρmin = −1.04 e Å−3 |
| 0 restraints | Extinction correction: |
| Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0073 (12) |
| Cd1 | 0.69488 (4) | 0.77175 (3) | 0.53520 (3) | 0.0434 (2) | |
| Cl1 | 0.4692 (2) | 0.77680 (12) | 0.41696 (13) | 0.0690 (5) | |
| Cl2 | 0.6158 (2) | 0.88210 (14) | 0.64297 (14) | 0.0766 (6) | |
| N1 | 0.9503 (6) | 0.7787 (3) | 0.6172 (3) | 0.0471 (12) | |
| N2 | 0.8703 (5) | 0.8562 (3) | 0.4634 (3) | 0.0445 (11) | |
| N3 | 0.7797 (6) | 0.6284 (4) | 0.4710 (3) | 0.0504 (12) | |
| N4 | 0.6420 (5) | 0.6347 (4) | 0.6118 (3) | 0.0492 (12) | |
| C1 | 0.9828 (8) | 0.7475 (5) | 0.6967 (4) | 0.0565 (16) | |
| H1 | 0.9028 | 0.7215 | 0.7213 | 0.068* | |
| C2 | 1.1294 (9) | 0.7513 (5) | 0.7455 (5) | 0.0645 (19) | |
| H2 | 1.1465 | 0.7301 | 0.8015 | 0.077* | |
| C3 | 1.2469 (9) | 0.7873 (5) | 0.7080 (5) | 0.068 (2) | |
| H3 | 1.3470 | 0.7892 | 0.7379 | 0.081* | |
| C4 | 1.2168 (7) | 0.8207 (5) | 0.6260 (5) | 0.0622 (17) | |
| H4 | 1.2961 | 0.8455 | 0.6001 | 0.075* | |
| C5 | 1.0667 (6) | 0.8170 (4) | 0.5820 (4) | 0.0463 (13) | |
| C6 | 1.0215 (6) | 0.8603 (4) | 0.4967 (4) | 0.0455 (13) | |
| C7 | 1.1268 (7) | 0.9075 (5) | 0.4553 (4) | 0.0576 (16) | |
| H7 | 1.2309 | 0.9093 | 0.4787 | 0.069* | |
| C8 | 1.0756 (8) | 0.9521 (5) | 0.3786 (4) | 0.0661 (19) | |
| H8 | 1.1450 | 0.9838 | 0.3500 | 0.079* | |
| C9 | 0.9192 (9) | 0.9489 (5) | 0.3451 (4) | 0.0652 (18) | |
| H9 | 0.8808 | 0.9789 | 0.2944 | 0.078* | |
| C10 | 0.8230 (8) | 0.8991 (5) | 0.3903 (4) | 0.0548 (15) | |
| H10 | 0.7185 | 0.8956 | 0.3678 | 0.066* | |
| C11 | 0.8480 (8) | 0.6289 (5) | 0.4022 (4) | 0.0635 (18) | |
| H11 | 0.8691 | 0.6861 | 0.3790 | 0.076* | |
| C12 | 0.8900 (9) | 0.5483 (7) | 0.3628 (5) | 0.080 (2) | |
| H12 | 0.9375 | 0.5513 | 0.3143 | 0.096* | |
| C13 | 0.8595 (9) | 0.4645 (6) | 0.3976 (5) | 0.079 (3) | |
| H13 | 0.8872 | 0.4092 | 0.3733 | 0.095* | |
| C14 | 0.7875 (8) | 0.4625 (5) | 0.4688 (5) | 0.066 (2) | |
| H14 | 0.7663 | 0.4060 | 0.4931 | 0.080* | |
| C15 | 0.7461 (7) | 0.5474 (4) | 0.5046 (4) | 0.0493 (14) | |
| C16 | 0.6667 (6) | 0.5509 (4) | 0.5800 (4) | 0.0470 (14) | |
| C17 | 0.6114 (8) | 0.4700 (5) | 0.6166 (5) | 0.0648 (18) | |
| H17 | 0.6267 | 0.4116 | 0.5939 | 0.078* | |
| C18 | 0.5352 (8) | 0.4779 (6) | 0.6858 (5) | 0.074 (2) | |
| H18 | 0.4980 | 0.4251 | 0.7100 | 0.089* | |
| C19 | 0.5145 (8) | 0.5644 (6) | 0.7189 (5) | 0.068 (2) | |
| H19 | 0.4647 | 0.5716 | 0.7662 | 0.081* | |
| C20 | 0.5707 (7) | 0.6415 (5) | 0.6792 (4) | 0.0584 (16) | |
| H20 | 0.5573 | 0.7004 | 0.7014 | 0.070* |
| Cd1 | 0.0380 (3) | 0.0474 (3) | 0.0449 (3) | −0.00430 (17) | 0.00717 (18) | −0.00333 (18) |
| Cl1 | 0.0532 (9) | 0.0678 (11) | 0.0776 (12) | 0.0016 (8) | −0.0165 (9) | −0.0071 (9) |
| Cl2 | 0.0647 (10) | 0.0750 (12) | 0.0984 (14) | −0.0204 (9) | 0.0392 (10) | −0.0371 (11) |
| N1 | 0.041 (3) | 0.056 (3) | 0.042 (3) | −0.001 (2) | −0.001 (2) | 0.001 (2) |
| N2 | 0.038 (2) | 0.050 (3) | 0.045 (3) | −0.008 (2) | 0.0037 (19) | 0.003 (2) |
| N3 | 0.051 (3) | 0.055 (3) | 0.045 (3) | 0.002 (2) | 0.008 (2) | −0.001 (2) |
| N4 | 0.047 (3) | 0.051 (3) | 0.050 (3) | −0.009 (2) | 0.006 (2) | 0.001 (2) |
| C1 | 0.044 (3) | 0.071 (4) | 0.053 (4) | −0.005 (3) | 0.000 (3) | −0.001 (3) |
| C2 | 0.072 (5) | 0.060 (4) | 0.055 (4) | 0.008 (3) | −0.011 (4) | −0.005 (3) |
| C3 | 0.055 (4) | 0.064 (4) | 0.078 (5) | 0.002 (3) | −0.013 (4) | −0.003 (4) |
| C4 | 0.038 (3) | 0.067 (4) | 0.080 (5) | −0.012 (3) | 0.001 (3) | −0.003 (4) |
| C5 | 0.036 (3) | 0.046 (3) | 0.057 (3) | 0.004 (2) | 0.005 (2) | −0.004 (3) |
| C6 | 0.043 (3) | 0.049 (3) | 0.047 (3) | 0.001 (2) | 0.015 (2) | −0.011 (3) |
| C7 | 0.050 (3) | 0.059 (4) | 0.067 (4) | −0.018 (3) | 0.020 (3) | −0.001 (3) |
| C8 | 0.075 (5) | 0.064 (4) | 0.066 (4) | −0.021 (4) | 0.032 (4) | −0.001 (3) |
| C9 | 0.083 (5) | 0.061 (4) | 0.053 (4) | −0.006 (4) | 0.014 (3) | 0.004 (3) |
| C10 | 0.058 (4) | 0.061 (4) | 0.044 (3) | −0.009 (3) | 0.006 (3) | 0.009 (3) |
| C11 | 0.071 (4) | 0.066 (4) | 0.059 (4) | 0.005 (4) | 0.024 (3) | −0.009 (3) |
| C12 | 0.078 (5) | 0.092 (7) | 0.070 (5) | 0.013 (5) | 0.016 (4) | −0.030 (5) |
| C13 | 0.072 (5) | 0.080 (6) | 0.083 (6) | 0.024 (4) | 0.003 (4) | −0.042 (5) |
| C14 | 0.066 (4) | 0.047 (4) | 0.080 (5) | 0.008 (3) | −0.007 (4) | −0.014 (3) |
| C15 | 0.045 (3) | 0.046 (3) | 0.054 (3) | 0.002 (3) | −0.003 (3) | −0.006 (3) |
| C16 | 0.039 (3) | 0.045 (3) | 0.052 (3) | −0.005 (2) | −0.007 (2) | 0.005 (3) |
| C17 | 0.062 (4) | 0.049 (4) | 0.079 (5) | −0.011 (3) | −0.002 (4) | 0.018 (3) |
| C18 | 0.057 (4) | 0.076 (5) | 0.085 (5) | −0.018 (4) | −0.001 (4) | 0.037 (5) |
| C19 | 0.054 (4) | 0.092 (6) | 0.054 (4) | −0.015 (4) | −0.002 (3) | 0.018 (4) |
| C20 | 0.054 (3) | 0.075 (5) | 0.049 (3) | −0.011 (3) | 0.017 (3) | 0.001 (3) |
| Cd1—N2 | 2.378 (5) | C7—C8 | 1.388 (9) |
| Cd1—N4 | 2.394 (5) | C7—H7 | 0.9300 |
| Cd1—N1 | 2.410 (5) | C8—C9 | 1.391 (10) |
| Cd1—N3 | 2.461 (5) | C8—H8 | 0.9300 |
| Cd1—Cl2 | 2.5049 (18) | C9—C10 | 1.385 (9) |
| Cd1—Cl1 | 2.5087 (18) | C9—H9 | 0.9300 |
| N1—C1 | 1.327 (8) | C10—H10 | 0.9300 |
| N1—C5 | 1.351 (8) | C11—C12 | 1.392 (10) |
| N2—C10 | 1.323 (7) | C11—H11 | 0.9300 |
| N2—C6 | 1.349 (7) | C12—C13 | 1.366 (13) |
| N3—C11 | 1.322 (8) | C12—H12 | 0.9300 |
| N3—C15 | 1.330 (8) | C13—C14 | 1.375 (10) |
| N4—C20 | 1.322 (8) | C13—H13 | 0.9300 |
| N4—C16 | 1.335 (8) | C14—C15 | 1.415 (9) |
| C1—C2 | 1.395 (10) | C14—H14 | 0.9300 |
| C1—H1 | 0.9300 | C15—C16 | 1.472 (10) |
| C2—C3 | 1.365 (11) | C16—C17 | 1.417 (9) |
| C2—H2 | 0.9300 | C17—C18 | 1.374 (11) |
| C3—C4 | 1.375 (10) | C17—H17 | 0.9300 |
| C3—H3 | 0.9300 | C18—C19 | 1.370 (12) |
| C4—C5 | 1.391 (8) | C18—H18 | 0.9300 |
| C4—H4 | 0.9300 | C19—C20 | 1.399 (10) |
| C5—C6 | 1.487 (8) | C19—H19 | 0.9300 |
| C6—C7 | 1.387 (8) | C20—H20 | 0.9300 |
| N2—Cd1—N4 | 148.29 (17) | C7—C6—C5 | 122.2 (5) |
| N2—Cd1—N1 | 67.98 (16) | C6—C7—C8 | 119.5 (6) |
| N4—Cd1—N1 | 89.69 (16) | C6—C7—H7 | 120.2 |
| N2—Cd1—N3 | 88.30 (17) | C8—C7—H7 | 120.2 |
| N4—Cd1—N3 | 67.48 (19) | C7—C8—C9 | 119.1 (6) |
| N1—Cd1—N3 | 86.83 (16) | C7—C8—H8 | 120.5 |
| N2—Cd1—Cl2 | 105.71 (13) | C9—C8—H8 | 120.5 |
| N4—Cd1—Cl2 | 94.47 (13) | C10—C9—C8 | 117.4 (6) |
| N1—Cd1—Cl2 | 86.28 (13) | C10—C9—H9 | 121.3 |
| N3—Cd1—Cl2 | 160.70 (13) | C8—C9—H9 | 121.3 |
| N2—Cd1—Cl1 | 96.80 (12) | N2—C10—C9 | 124.1 (6) |
| N4—Cd1—Cl1 | 102.28 (12) | N2—C10—H10 | 117.9 |
| N1—Cd1—Cl1 | 164.08 (14) | C9—C10—H10 | 117.9 |
| N3—Cd1—Cl1 | 88.10 (12) | N3—C11—C12 | 123.4 (8) |
| Cl2—Cd1—Cl1 | 102.99 (7) | N3—C11—H11 | 118.3 |
| C1—N1—C5 | 117.7 (5) | C12—C11—H11 | 118.3 |
| C1—N1—Cd1 | 123.1 (4) | C13—C12—C11 | 118.0 (7) |
| C5—N1—Cd1 | 119.2 (4) | C13—C12—H12 | 121.0 |
| C10—N2—C6 | 118.7 (5) | C11—C12—H12 | 121.0 |
| C10—N2—Cd1 | 121.3 (4) | C12—C13—C14 | 119.5 (7) |
| C6—N2—Cd1 | 120.0 (4) | C12—C13—H13 | 120.3 |
| C11—N3—C15 | 119.5 (6) | C14—C13—H13 | 120.3 |
| C11—N3—Cd1 | 122.7 (5) | C13—C14—C15 | 119.4 (7) |
| C15—N3—Cd1 | 117.7 (4) | C13—C14—H14 | 120.3 |
| C20—N4—C16 | 119.7 (6) | C15—C14—H14 | 120.3 |
| C20—N4—Cd1 | 120.2 (5) | N3—C15—C14 | 120.3 (6) |
| C16—N4—Cd1 | 119.6 (4) | N3—C15—C16 | 117.2 (5) |
| N1—C1—C2 | 124.1 (7) | C14—C15—C16 | 122.5 (6) |
| N1—C1—H1 | 118.0 | N4—C16—C17 | 119.9 (6) |
| C2—C1—H1 | 118.0 | N4—C16—C15 | 117.4 (5) |
| C3—C2—C1 | 117.5 (7) | C17—C16—C15 | 122.6 (6) |
| C3—C2—H2 | 121.2 | C18—C17—C16 | 119.9 (7) |
| C1—C2—H2 | 121.2 | C18—C17—H17 | 120.1 |
| C2—C3—C4 | 119.8 (7) | C16—C17—H17 | 120.1 |
| C2—C3—H3 | 120.1 | C19—C18—C17 | 119.3 (7) |
| C4—C3—H3 | 120.1 | C19—C18—H18 | 120.3 |
| C3—C4—C5 | 119.4 (6) | C17—C18—H18 | 120.3 |
| C3—C4—H4 | 120.3 | C18—C19—C20 | 117.9 (7) |
| C5—C4—H4 | 120.3 | C18—C19—H19 | 121.0 |
| N1—C5—C4 | 121.5 (6) | C20—C19—H19 | 121.0 |
| N1—C5—C6 | 115.8 (5) | N4—C20—C19 | 123.2 (7) |
| C4—C5—C6 | 122.7 (6) | N4—C20—H20 | 118.4 |
| N2—C6—C7 | 121.2 (6) | C19—C20—H20 | 118.4 |
| N2—C6—C5 | 116.5 (5) | ||
| N2—Cd1—N1—C1 | 173.2 (5) | Cd1—N1—C5—C4 | −178.5 (5) |
| N4—Cd1—N1—C1 | −29.9 (5) | C1—N1—C5—C6 | −173.5 (5) |
| N3—Cd1—N1—C1 | −97.4 (5) | Cd1—N1—C5—C6 | 5.6 (7) |
| Cl2—Cd1—N1—C1 | 64.6 (5) | C3—C4—C5—N1 | −2.1 (10) |
| Cl1—Cd1—N1—C1 | −169.0 (4) | C3—C4—C5—C6 | 173.6 (6) |
| N2—Cd1—N1—C5 | −5.8 (4) | C10—N2—C6—C7 | −0.7 (9) |
| N4—Cd1—N1—C5 | 151.1 (4) | Cd1—N2—C6—C7 | 178.7 (5) |
| N3—Cd1—N1—C5 | 83.6 (4) | C10—N2—C6—C5 | 175.5 (5) |
| Cl2—Cd1—N1—C5 | −114.4 (4) | Cd1—N2—C6—C5 | −5.0 (7) |
| Cl1—Cd1—N1—C5 | 12.0 (8) | N1—C5—C6—N2 | −0.4 (8) |
| N4—Cd1—N2—C10 | 136.8 (5) | C4—C5—C6—N2 | −176.3 (6) |
| N1—Cd1—N2—C10 | −175.0 (5) | N1—C5—C6—C7 | 175.8 (6) |
| N3—Cd1—N2—C10 | 97.8 (5) | C4—C5—C6—C7 | −0.1 (10) |
| Cl2—Cd1—N2—C10 | −95.7 (5) | N2—C6—C7—C8 | 0.6 (10) |
| Cl1—Cd1—N2—C10 | 9.9 (5) | C5—C6—C7—C8 | −175.4 (6) |
| N4—Cd1—N2—C6 | −42.7 (6) | C6—C7—C8—C9 | 0.3 (11) |
| N1—Cd1—N2—C6 | 5.6 (4) | C7—C8—C9—C10 | −1.2 (11) |
| N3—Cd1—N2—C6 | −81.7 (4) | C6—N2—C10—C9 | −0.2 (10) |
| Cl2—Cd1—N2—C6 | 84.9 (4) | Cd1—N2—C10—C9 | −179.6 (5) |
| Cl1—Cd1—N2—C6 | −169.5 (4) | C8—C9—C10—N2 | 1.1 (11) |
| N2—Cd1—N3—C11 | −20.4 (5) | C15—N3—C11—C12 | −1.1 (11) |
| N4—Cd1—N3—C11 | −179.4 (5) | Cd1—N3—C11—C12 | −176.8 (6) |
| N1—Cd1—N3—C11 | −88.4 (5) | N3—C11—C12—C13 | −0.4 (12) |
| Cl2—Cd1—N3—C11 | −157.7 (4) | C11—C12—C13—C14 | 0.8 (12) |
| Cl1—Cd1—N3—C11 | 76.5 (5) | C12—C13—C14—C15 | 0.1 (11) |
| N2—Cd1—N3—C15 | 163.8 (4) | C11—N3—C15—C14 | 2.0 (9) |
| N4—Cd1—N3—C15 | 4.8 (4) | Cd1—N3—C15—C14 | 178.0 (4) |
| N1—Cd1—N3—C15 | 95.7 (4) | C11—N3—C15—C16 | −178.6 (5) |
| Cl2—Cd1—N3—C15 | 26.5 (7) | Cd1—N3—C15—C16 | −2.6 (7) |
| Cl1—Cd1—N3—C15 | −99.4 (4) | C13—C14—C15—N3 | −1.6 (10) |
| N2—Cd1—N4—C20 | 138.8 (4) | C13—C14—C15—C16 | 179.0 (6) |
| N1—Cd1—N4—C20 | 95.0 (5) | C20—N4—C16—C17 | 2.3 (9) |
| N3—Cd1—N4—C20 | −178.3 (5) | Cd1—N4—C16—C17 | −169.2 (4) |
| Cl2—Cd1—N4—C20 | 8.7 (5) | C20—N4—C16—C15 | 179.8 (5) |
| Cl1—Cd1—N4—C20 | −95.6 (4) | Cd1—N4—C16—C15 | 8.3 (7) |
| N2—Cd1—N4—C16 | −49.8 (6) | N3—C15—C16—N4 | −3.6 (8) |
| N1—Cd1—N4—C16 | −93.6 (4) | C14—C15—C16—N4 | 175.8 (5) |
| N3—Cd1—N4—C16 | −6.9 (4) | N3—C15—C16—C17 | 173.8 (5) |
| Cl2—Cd1—N4—C16 | −179.8 (4) | C14—C15—C16—C17 | −6.8 (10) |
| Cl1—Cd1—N4—C16 | 75.9 (4) | N4—C16—C17—C18 | −1.2 (9) |
| C5—N1—C1—C2 | −0.5 (10) | C15—C16—C17—C18 | −178.6 (6) |
| Cd1—N1—C1—C2 | −179.6 (5) | C16—C17—C18—C19 | −0.4 (10) |
| N1—C1—C2—C3 | −1.7 (11) | C17—C18—C19—C20 | 1.0 (10) |
| C1—C2—C3—C4 | 2.1 (11) | C16—N4—C20—C19 | −1.8 (10) |
| C2—C3—C4—C5 | −0.3 (11) | Cd1—N4—C20—C19 | 169.6 (5) |
| C1—N1—C5—C4 | 2.5 (9) | C18—C19—C20—N4 | 0.1 (11) |