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The title compound, catena-poly[[aqua(5-butyl-2-pyridinecarboxylato-κ2N,O)cadmium(II)]-μ-5-butyl-2-pyridinecarboxylato-κ3N,O:O′], [CdII(C6H4NO2)2(H2O)], is a polymeric structure containing six-coordinate CdII in a distorted octahedral arrangement. The CdII atom is bonded to two N,O-bidentate ligands and one water O atom. The sixth coordination site is filled by a bridging Cd—O bond from a neighboring ligand.
Supporting information
CCDC reference: 189878
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.016 Å
- R factor = 0.047
- wR factor = 0.188
- Data-to-parameter ratio = 19.4
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level C:
PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C20 - C21 = 1.42 Ang.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation &
Rigaku, 1999); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation & Rigaku, 1999); program(s) used to solve structure: SIR88 (Burla et al., 1999) and DIRDIF94 (Beurskens et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.
Crystal data top
[Cd(C6H4NO2)2(H2O)] | F(000) = 992.0 |
Mr = 486.84 | Dx = 1.506 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 25 reflections |
a = 15.610 (3) Å | θ = 12.0–14.1° |
b = 9.623 (4) Å | µ = 1.05 mm−1 |
c = 15.923 (3) Å | T = 296 K |
β = 116.17 (1)° | Plate, colorless |
V = 2146.7 (11) Å3 | 0.40 × 0.20 × 0.05 mm |
Z = 4 | |
Data collection top
Rigaku AFC-5R diffractometer | Rint = 0.065 |
ω–2θ scans | θmax = 27.5° |
Absorption correction: ψ scan (North et al., 1968) | h = 0→20 |
Tmin = 0.777, Tmax = 0.949 | k = 0→12 |
5402 measured reflections | l = −20→18 |
4939 independent reflections | 3 standard reflections every 150 reflections |
2200 reflections with I > 2σ(I) | intensity decay: 1.3% |
Refinement top
Refinement on F2 | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.047 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.188 | (Δ/σ)max < 0.001 |
S = 0.92 | Δρmax = 0.61 e Å−3 |
4939 reflections | Δρmin = −0.69 e Å−3 |
255 parameters | |
Special details top
Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The
weighted R-factor (wR) and goodness of fit (S) are based
on F2. R-factor (gt) are based on F. The threshold
expression of F2 > 2.0 σ(F2) is used only for calculating
R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.03595 (4) | 0.16675 (6) | 0.86049 (4) | 0.0457 (2) | |
O1 | 0.2285 (5) | 0.0718 (9) | 1.1430 (5) | 0.091 (3) | |
O2 | 0.1015 (5) | 0.0808 (7) | 1.0078 (5) | 0.069 (2) | |
O3 | −0.0617 (4) | 0.5839 (6) | 0.7625 (4) | 0.052 (1) | |
O4 | 0.0088 (5) | 0.3772 (6) | 0.7844 (4) | 0.058 (2) | |
O5 | −0.0898 (6) | 0.0173 (8) | 0.8059 (6) | 0.096 (3) | |
N1 | 0.2033 (5) | 0.2005 (7) | 0.9258 (5) | 0.047 (2) | |
N2 | −0.0559 (5) | 0.3071 (6) | 0.9087 (4) | 0.042 (1) | |
C2 | 0.2492 (6) | 0.1543 (9) | 1.0141 (6) | 0.053 (2) | |
C3 | 0.3471 (8) | 0.159 (1) | 1.0617 (7) | 0.079 (3) | |
C4 | 0.3993 (7) | 0.207 (1) | 1.0173 (7) | 0.085 (4) | |
C5 | 0.3536 (7) | 0.258 (1) | 0.9253 (7) | 0.062 (2) | |
C6 | 0.2539 (6) | 0.2506 (10) | 0.8836 (6) | 0.057 (2) | |
C7 | 0.1885 (8) | 0.099 (1) | 1.0596 (7) | 0.063 (3) | |
C8 | 0.4081 (9) | 0.312 (1) | 0.8729 (9) | 0.091 (4) | |
C9 | 0.4503 (9) | 0.194 (1) | 0.8365 (9) | 0.103 (4) | |
C10 | 0.3785 (9) | 0.112 (1) | 0.7622 (9) | 0.091 (4) | |
C11 | 0.426 (1) | 0.008 (2) | 0.722 (1) | 0.141 (6) | |
C12 | −0.0773 (5) | 0.4328 (7) | 0.8710 (5) | 0.037 (2) | |
C13 | −0.1289 (6) | 0.5261 (8) | 0.8970 (6) | 0.052 (2) | |
C14 | −0.1584 (6) | 0.4836 (9) | 0.9627 (6) | 0.053 (2) | |
C15 | −0.1378 (6) | 0.3556 (8) | 1.0014 (6) | 0.048 (2) | |
C16 | −0.0869 (6) | 0.2686 (9) | 0.9713 (6) | 0.050 (2) | |
C17 | −0.0408 (6) | 0.4672 (8) | 0.7999 (5) | 0.041 (2) | |
C18 | −0.1711 (7) | 0.305 (1) | 1.0724 (6) | 0.062 (3) | |
C19 | −0.2673 (8) | 0.246 (1) | 1.0299 (8) | 0.083 (3) | |
C20 | −0.2969 (9) | 0.187 (1) | 1.1040 (10) | 0.094 (4) | |
C21 | −0.307 (1) | 0.284 (2) | 1.166 (1) | 0.135 (6) | |
H3 | 0.3778 | 0.1293 | 1.1236 | 0.0951* | |
H4 | 0.4656 | 0.2065 | 1.0485 | 0.1026* | |
H5WA | −0.1041 | −0.0199 | 0.8464 | 0.0811* | |
H5WB | −0.0697 | −0.0186 | 0.7702 | 0.0811* | |
H6 | 0.2208 | 0.2823 | 0.8225 | 0.0689* | |
H8A | 0.3654 | 0.3680 | 0.8202 | 0.1093* | |
H8B | 0.4595 | 0.3719 | 0.9141 | 0.1093* | |
H9A | 0.4929 | 0.2346 | 0.8136 | 0.1237* | |
H9B | 0.4880 | 0.1334 | 0.8883 | 0.1237* | |
H10A | 0.3363 | 0.1727 | 0.7128 | 0.1088* | |
H10B | 0.3406 | 0.0614 | 0.7867 | 0.1088* | |
H11A | 0.4706 | 0.0566 | 0.7064 | 0.2118* | |
H11B | 0.3777 | −0.0342 | 0.6668 | 0.2118* | |
H11C | 0.4584 | −0.0621 | 0.7678 | 0.2118* | |
H13 | −0.1432 | 0.6145 | 0.8709 | 0.0620* | |
H14 | −0.1934 | 0.5445 | 0.9809 | 0.0637* | |
H16 | −0.0734 | 0.1791 | 0.9956 | 0.0599* | |
H18A | −0.1268 | 0.2358 | 1.1120 | 0.0743* | |
H18B | −0.1698 | 0.3829 | 1.1119 | 0.0743* | |
H19A | −0.2700 | 0.1726 | 0.9871 | 0.0999* | |
H19B | −0.3125 | 0.3175 | 0.9939 | 0.0999* | |
H20A | −0.3572 | 0.1382 | 1.0713 | 0.1129* | |
H20B | −0.2497 | 0.1182 | 1.1411 | 0.1129* | |
H21A | −0.2450 | 0.3153 | 1.2108 | 0.2032* | |
H21B | −0.3391 | 0.2410 | 1.1988 | 0.2032* | |
H21C | −0.3437 | 0.3624 | 1.1314 | 0.2032* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0591 (4) | 0.0331 (3) | 0.0582 (4) | 0.0025 (3) | 0.0381 (3) | 0.0009 (3) |
O1 | 0.097 (6) | 0.131 (7) | 0.049 (4) | −0.011 (5) | 0.035 (4) | 0.019 (4) |
O2 | 0.073 (5) | 0.067 (4) | 0.080 (5) | 0.013 (4) | 0.047 (4) | 0.022 (4) |
O3 | 0.069 (4) | 0.038 (3) | 0.064 (4) | 0.007 (3) | 0.043 (3) | 0.009 (3) |
O4 | 0.088 (4) | 0.039 (3) | 0.072 (4) | 0.011 (3) | 0.058 (4) | 0.007 (3) |
O5 | 0.133 (6) | 0.080 (5) | 0.138 (7) | −0.046 (5) | 0.117 (6) | −0.046 (5) |
N1 | 0.053 (4) | 0.043 (4) | 0.048 (4) | 0.003 (3) | 0.025 (3) | 0.000 (3) |
N2 | 0.049 (4) | 0.036 (4) | 0.045 (3) | 0.003 (3) | 0.026 (3) | 0.008 (3) |
C2 | 0.060 (5) | 0.053 (5) | 0.055 (5) | 0.003 (4) | 0.034 (4) | −0.003 (4) |
C3 | 0.074 (7) | 0.109 (9) | 0.059 (6) | 0.008 (7) | 0.034 (5) | 0.008 (6) |
C4 | 0.046 (5) | 0.14 (1) | 0.067 (7) | −0.003 (6) | 0.018 (5) | −0.004 (7) |
C5 | 0.063 (6) | 0.054 (5) | 0.081 (7) | −0.017 (5) | 0.041 (5) | −0.015 (5) |
C6 | 0.065 (6) | 0.061 (6) | 0.052 (5) | −0.006 (5) | 0.031 (5) | 0.001 (5) |
C7 | 0.074 (7) | 0.057 (6) | 0.074 (7) | 0.014 (5) | 0.047 (6) | 0.016 (5) |
C8 | 0.081 (7) | 0.11 (1) | 0.094 (8) | −0.019 (7) | 0.053 (7) | 0.005 (7) |
C9 | 0.088 (9) | 0.14 (1) | 0.101 (9) | 0.005 (9) | 0.061 (8) | 0.001 (9) |
C10 | 0.085 (8) | 0.097 (9) | 0.098 (9) | 0.007 (7) | 0.047 (8) | 0.004 (7) |
C11 | 0.15 (1) | 0.14 (1) | 0.12 (1) | 0.07 (1) | 0.05 (1) | 0.00 (1) |
C12 | 0.039 (4) | 0.031 (3) | 0.039 (4) | 0.002 (3) | 0.015 (3) | 0.001 (3) |
C13 | 0.064 (6) | 0.038 (4) | 0.062 (5) | 0.007 (4) | 0.036 (5) | 0.004 (4) |
C14 | 0.063 (5) | 0.049 (5) | 0.059 (5) | 0.004 (4) | 0.038 (5) | −0.001 (4) |
C15 | 0.054 (5) | 0.046 (5) | 0.050 (4) | −0.001 (4) | 0.029 (4) | 0.005 (4) |
C16 | 0.061 (5) | 0.042 (4) | 0.060 (5) | 0.002 (4) | 0.039 (4) | 0.002 (4) |
C17 | 0.051 (5) | 0.039 (4) | 0.039 (4) | −0.004 (4) | 0.026 (4) | 0.001 (3) |
C18 | 0.061 (5) | 0.080 (7) | 0.057 (5) | −0.002 (5) | 0.037 (5) | 0.006 (5) |
C19 | 0.095 (8) | 0.088 (8) | 0.078 (7) | −0.020 (7) | 0.048 (6) | 0.001 (7) |
C20 | 0.093 (8) | 0.091 (9) | 0.115 (10) | −0.008 (7) | 0.062 (8) | 0.021 (8) |
C21 | 0.16 (1) | 0.14 (1) | 0.16 (1) | −0.07 (1) | 0.12 (1) | −0.06 (1) |
Geometric parameters (Å, º) top
Cd1—O2 | 2.262 (7) | C9—H9A | 0.970 |
Cd1—O3i | 2.308 (7) | C9—H9B | 0.970 |
Cd1—O4 | 2.301 (6) | C10—C11 | 1.54 (2) |
Cd1—O5 | 2.274 (8) | C10—H10A | 0.970 |
Cd1—N1 | 2.370 (7) | C10—H10B | 0.970 |
Cd1—N2 | 2.333 (8) | C11—H11A | 0.960 |
O1—C7 | 1.22 (1) | C11—H11B | 0.960 |
O2—C7 | 1.25 (1) | C11—H11C | 0.960 |
O3—C17 | 1.245 (9) | C12—C13 | 1.39 (1) |
O4—C17 | 1.26 (1) | C12—C17 | 1.51 (1) |
O5—H5WA | 0.850 | C13—C14 | 1.38 (2) |
O5—H5WB | 0.835 | C13—H13 | 0.930 |
N1—C2 | 1.34 (1) | C14—C15 | 1.35 (1) |
N1—C6 | 1.33 (1) | C14—H14 | 0.930 |
N2—C12 | 1.326 (9) | C15—C16 | 1.38 (1) |
N2—C16 | 1.34 (1) | C15—C18 | 1.52 (2) |
C2—C3 | 1.37 (1) | C16—H16 | 0.930 |
C2—C7 | 1.52 (2) | C18—C19 | 1.46 (1) |
C3—C4 | 1.38 (2) | C18—H18A | 0.970 |
C3—H3 | 0.930 | C18—H18B | 0.970 |
C4—C5 | 1.40 (1) | C19—C20 | 1.55 (2) |
C4—H4 | 0.930 | C19—H19A | 0.970 |
C5—C6 | 1.40 (1) | C19—H19B | 0.970 |
C5—C8 | 1.52 (2) | C20—C21 | 1.43 (2) |
C6—H6 | 0.930 | C20—H20A | 0.970 |
C8—C9 | 1.55 (2) | C20—H20B | 0.970 |
C8—H8A | 0.970 | C21—H21A | 0.960 |
C8—H8B | 0.970 | C21—H21B | 0.960 |
C9—C10 | 1.46 (2) | C21—H21C | 0.960 |
| | | |
O1···O5ii | 2.76 (1) | O3···C6iii | 3.291 (10) |
O2···O5ii | 3.19 (1) | O3···C18iv | 3.582 (10) |
O2···C16ii | 3.40 (1) | O4···O5iii | 2.66 (1) |
O2···O2ii | 3.44 (2) | O5···C7ii | 3.33 (2) |
O3···N1iii | 3.047 (8) | N2···C13iv | 3.550 (9) |
O3···O5iii | 3.08 (1) | C12···C14iv | 3.551 (10) |
O3···O4iii | 3.123 (9) | C15···C17iv | 3.594 (10) |
| | | |
O2—Cd1—O3i | 125.8 (2) | H9A—C9—H9B | 107.7 |
O2—Cd1—O4 | 139.6 (2) | C9—C10—C11 | 110 (1) |
O2—Cd1—O5 | 94.9 (3) | C9—C10—H10A | 109.5 |
O2—Cd1—N1 | 71.8 (3) | C9—C10—H10B | 109.5 |
O2—Cd1—N2 | 86.2 (3) | C11—C10—H10A | 109.5 |
O3i—Cd1—O4 | 85.3 (2) | C11—C10—H10B | 109.5 |
O3i—Cd1—O5 | 84.3 (3) | H10A—C10—H10B | 108.1 |
O3i—Cd1—N1 | 81.3 (2) | C10—C11—H11A | 109.5 |
O3i—Cd1—N2 | 147.3 (2) | C10—C11—H11B | 109.5 |
O4—Cd1—O5 | 115.3 (2) | C10—C11—H11C | 109.5 |
O4—Cd1—N1 | 91.3 (2) | H11A—C11—H11B | 109.5 |
O4—Cd1—N2 | 70.5 (3) | H11A—C11—H11C | 109.5 |
O5—Cd1—N1 | 148.5 (3) | H11B—C11—H11C | 109.5 |
O5—Cd1—N2 | 86.5 (3) | N2—C12—C13 | 121.3 (9) |
N1—Cd1—N2 | 119.7 (2) | N2—C12—C17 | 115.8 (7) |
Cd1—O2—C7 | 119.8 (8) | C13—C12—C17 | 122.9 (7) |
Cd1iii—O3—C17 | 127.6 (6) | C12—C13—C14 | 117.9 (8) |
Cd1—O4—C17 | 119.3 (6) | C12—C13—H13 | 121.1 |
Cd1—O5—H5WA | 116.6 | C14—C13—H13 | 121.1 |
Cd1—O5—H5WB | 90.1 | C13—C14—C15 | 121.6 (9) |
H5WA—O5—H5WB | 130.2 | C13—C14—H14 | 119.2 |
Cd1—N1—C2 | 113.0 (6) | C15—C14—H14 | 119.2 |
Cd1—N1—C6 | 127.8 (5) | C14—C15—C16 | 117.0 (10) |
C2—N1—C6 | 119.1 (7) | C14—C15—C18 | 122.5 (9) |
Cd1—N2—C12 | 116.6 (6) | C16—C15—C18 | 120.4 (8) |
Cd1—N2—C16 | 124.2 (5) | N2—C16—C15 | 123.0 (8) |
C12—N2—C16 | 119.2 (8) | N2—C16—H16 | 118.5 |
N1—C2—C3 | 121 (1) | C15—C16—H16 | 118.5 |
N1—C2—C7 | 117.4 (8) | O3—C17—O4 | 125.6 (9) |
C3—C2—C7 | 121.5 (8) | O3—C17—C12 | 116.7 (8) |
C2—C3—C4 | 119.6 (9) | O4—C17—C12 | 117.7 (7) |
C2—C3—H3 | 120.2 | C15—C18—C19 | 113.5 (8) |
C4—C3—H3 | 120.2 | C15—C18—H18A | 108.9 |
C3—C4—C5 | 120.8 (9) | C15—C18—H18B | 108.9 |
C3—C4—H4 | 119.6 | C19—C18—H18A | 108.9 |
C5—C4—H4 | 119.6 | C19—C18—H18B | 108.9 |
C4—C5—C6 | 115 (1) | H18A—C18—H18B | 107.7 |
C4—C5—C8 | 122.8 (9) | C18—C19—C20 | 112.3 (9) |
C6—C5—C8 | 122.1 (9) | C18—C19—H19A | 109.1 |
N1—C6—C5 | 124.3 (8) | C18—C19—H19B | 109.1 |
N1—C6—H6 | 117.9 | C20—C19—H19A | 109.1 |
C5—C6—H6 | 117.9 | C20—C19—H19B | 109.1 |
O1—C7—O2 | 125 (1) | H19A—C19—H19B | 107.9 |
O1—C7—C2 | 117.8 (9) | C19—C20—C21 | 116 (1) |
O2—C7—C2 | 117.2 (9) | C19—C20—H20A | 108.2 |
C5—C8—C9 | 112 (1) | C19—C20—H20B | 108.2 |
C5—C8—H8A | 109.0 | C21—C20—H20A | 108.2 |
C5—C8—H8B | 109.0 | C21—C20—H20B | 108.2 |
C9—C8—H8A | 109.0 | H20A—C20—H20B | 107.3 |
C9—C8—H8B | 109.0 | C20—C21—H21A | 109.5 |
H8A—C8—H8B | 107.8 | C20—C21—H21B | 109.5 |
C8—C9—C10 | 113 (1) | C20—C21—H21C | 109.5 |
C8—C9—H9A | 108.8 | H21A—C21—H21B | 109.5 |
C8—C9—H9B | 108.8 | H21A—C21—H21C | 109.5 |
C10—C9—H9A | 108.8 | H21B—C21—H21C | 109.5 |
C10—C9—H9B | 108.8 | | |
| | | |
Cd1—O2—C7—O1 | 170.7 (9) | O5—Cd1—N2—C16 | 61.8 (6) |
Cd1—O2—C7—C2 | −11 (1) | N1—Cd1—O2—C7 | 6.7 (8) |
Cd1—O4—C17—O3 | −179.0 (5) | N1—Cd1—O4—C17 | −122.2 (5) |
Cd1—O4—C17—C12 | 2.0 (8) | N1—Cd1—N2—C12 | 79.7 (5) |
Cd1—N1—C2—C3 | 176.8 (8) | N1—Cd1—N2—C16 | −99.9 (6) |
Cd1—N1—C2—C7 | −4.1 (10) | N1—C2—C3—C4 | −2 (1) |
Cd1—N1—C6—C5 | −175.4 (7) | N1—C6—C5—C4 | 0 (1) |
Cd1—N2—C12—C13 | −177.9 (5) | N1—C6—C5—C8 | 177.9 (10) |
Cd1—N2—C12—C17 | 1.3 (7) | N2—Cd1—O2—C7 | −116.2 (8) |
Cd1—N2—C16—C15 | 177.3 (5) | N2—Cd1—O4—C17 | −1.0 (5) |
O1—C7—C2—N1 | −171.5 (9) | N2—Cd1—N1—C2 | 73.7 (6) |
O1—C7—C2—C3 | 7 (1) | N2—Cd1—N1—C6 | −110.5 (7) |
O2—Cd1—O4—C17 | −59.3 (7) | N2—C12—C13—C14 | 0 (1) |
O2—Cd1—N1—C2 | −0.7 (6) | N2—C16—C15—C14 | 1 (1) |
O2—Cd1—N1—C6 | 175.0 (8) | N2—C16—C15—C18 | 179.8 (7) |
O2—Cd1—N2—C12 | 146.2 (5) | C2—N1—C6—C5 | 0 (1) |
O2—Cd1—N2—C16 | −33.3 (5) | C2—C3—C4—C5 | 3 (1) |
O2—C7—C2—N1 | 10 (1) | C3—C2—N1—C6 | 0 (1) |
O2—C7—C2—C3 | −170.7 (10) | C3—C4—C5—C6 | −2 (1) |
O3—Cd1iii—O2iii—C7iii | 71.1 (8) | C3—C4—C5—C8 | −179 (1) |
O3—Cd1iii—O4iii—C17iii | 156.7 (5) | C4—C3—C2—C7 | 178 (1) |
O3—Cd1iii—N1iii—C2iii | −133.0 (6) | C4—C5—C8—C9 | 76 (1) |
O3—Cd1iii—N1iii—C6iii | 42.7 (7) | C5—C8—C9—C10 | 68 (1) |
O3—Cd1iii—N2iii—C12iii | −44.8 (7) | C6—N1—C2—C7 | 179.7 (8) |
O3—Cd1iii—N2iii—C16iii | 135.6 (5) | C6—C5—C8—C9 | −100 (1) |
O3—C17—C12—N2 | 178.7 (6) | C8—C9—C10—C11 | 173 (1) |
O3—C17—C12—C13 | −2.1 (9) | C12—N2—C16—C15 | −2 (1) |
O4—Cd1—O2—C7 | −62.7 (10) | C12—C13—C14—C15 | 0 (1) |
O4—Cd1—N1—C2 | 141.9 (6) | C13—C12—N2—C16 | 1.7 (9) |
O4—Cd1—N1—C6 | −42.3 (7) | C13—C14—C15—C16 | 0 (1) |
O4—Cd1—N2—C12 | −0.2 (4) | C13—C14—C15—C18 | −178.7 (7) |
O4—Cd1—N2—C16 | −179.8 (6) | C14—C13—C12—C17 | −179.8 (6) |
O4—C17—C12—N2 | −2.2 (9) | C14—C15—C18—C19 | 85 (1) |
O4—C17—C12—C13 | 177.0 (6) | C15—C18—C19—C20 | 176.1 (9) |
O5—Cd1—O2—C7 | 157.6 (8) | C16—N2—C12—C17 | −179.2 (6) |
O5—Cd1—O4—C17 | 75.2 (6) | C16—C15—C18—C19 | −92 (1) |
O5—Cd1—N1—C2 | −69.3 (9) | C18—C19—C20—C21 | 65 (1) |
O5—Cd1—N1—C6 | 106.5 (9) | C18—C19—C20—C21 | 65 (1) |
O5—Cd1—N2—C12 | −118.7 (5) | | |
Symmetry codes: (i) −x, y−1/2, −z+3/2; (ii) −x, −y, −z+2; (iii) −x, y+1/2, −z+3/2; (iv) −x, −y+1, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5WA···O1ii | 0.85 | 2.08 | 2.76 (1) | 137 |
O5—H5WB···O4i | 0.84 | 1.84 | 2.66 (1) | 167 |
Symmetry codes: (i) −x, y−1/2, −z+3/2; (ii) −x, −y, −z+2. |
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