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metal-organic compounds
In the title complex, [Co(C15H11N2O2)2(C6H12N4)2(H2O)2]·0.5H2O, the CoII ion lies on an inversion centre and is coordinated in a distorted octahedral geometry. There are intra- and intermolecular N—HO, O—HO and O—HN hydrogen bonds, forming a two-dimensional network in the crystal structure.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806042024/bh2050sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806042024/bh2050Isup2.hkl |
CCDC reference: 618986
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.005 Å
- Disorder in solvent or counterion
- R factor = 0.043
- wR factor = 0.108
- Data-to-parameter ratio = 12.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT415_ALERT_2_C Short Inter D-H..H-X H14 .. H24 .. 2.11 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H23 .. H24 .. 2.13 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1997); software used to prepare material for publication: SHELXTL.
trans-Diaquabis(5,5-diphenylhydantoinato-κN3)bis(hexamethylenetetraamine- κN)cobalt(II) hemihydrate top
Crystal data top
[Co(C15H11N2O2)2(C6H12N4)2(H2O)2]·0.5H2O | Z = 1 |
Mr = 886.88 | F(000) = 466 |
Triclinic, P1 | Dx = 1.454 Mg m−3 |
Hall symbol: -P 1 | Melting point: 640 K |
a = 8.947 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.183 (4) Å | Cell parameters from 2021 reflections |
c = 11.620 (4) Å | θ = 2.3–25.1° |
α = 79.516 (4)° | µ = 0.49 mm−1 |
β = 76.753 (5)° | T = 298 K |
γ = 88.532 (4)° | Block, orange |
V = 1013.2 (6) Å3 | 0.21 × 0.18 × 0.15 mm |
Data collection top
Bruker SMART CCD area-detector diffractometer | 3523 independent reflections |
Radiation source: fine-focus sealed tube | 2657 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
φ and ω scans | θmax = 25.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −10→10 |
Tmin = 0.904, Tmax = 0.930 | k = −12→12 |
5327 measured reflections | l = −7→13 |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.108 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0383P)2 + 0.8777P] where P = (Fo2 + 2Fc2)/3 |
3523 reflections | (Δ/σ)max < 0.001 |
286 parameters | Δρmax = 0.41 e Å−3 |
3 restraints | Δρmin = −0.43 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co1 | 0.5000 | 0.5000 | 0.5000 | 0.03026 (18) | |
N1 | 0.5853 (3) | 0.8751 (2) | 0.5992 (2) | 0.0317 (6) | |
H1 | 0.5892 | 0.9609 | 0.5826 | 0.038* | |
N2 | 0.5571 (3) | 0.6635 (2) | 0.57365 (19) | 0.0265 (5) | |
N3 | 0.3032 (3) | 0.4325 (2) | 0.6735 (2) | 0.0329 (6) | |
N4 | 0.1209 (3) | 0.5099 (3) | 0.8408 (3) | 0.0461 (7) | |
N5 | 0.2242 (3) | 0.2866 (3) | 0.8714 (2) | 0.0488 (7) | |
N6 | 0.0394 (3) | 0.3388 (3) | 0.7455 (3) | 0.0572 (8) | |
O1 | 0.4711 (2) | 0.84162 (18) | 0.44968 (17) | 0.0346 (5) | |
O2 | 0.6668 (2) | 0.55291 (18) | 0.72441 (18) | 0.0366 (5) | |
O3 | 0.3329 (2) | 0.61456 (19) | 0.43152 (18) | 0.0379 (5) | |
H22 | 0.3782 | 0.6846 | 0.3873 | 0.045* | |
H23 | 0.2655 | 0.5890 | 0.3991 | 0.045* | |
O4 | 0.1754 (16) | 0.8335 (14) | 0.3190 (14) | 0.136 (6) | 0.25 |
H24 | 0.1402 | 0.7693 | 0.3760 | 0.163* | 0.25 |
H25 | 0.0998 | 0.8457 | 0.2856 | 0.163* | 0.25 |
C1 | 0.5328 (3) | 0.7982 (3) | 0.5344 (2) | 0.0269 (6) | |
C2 | 0.6227 (3) | 0.6551 (3) | 0.6684 (3) | 0.0283 (6) | |
C3 | 0.6352 (3) | 0.7961 (3) | 0.7010 (3) | 0.0295 (6) | |
C4 | 0.5219 (3) | 0.8077 (3) | 0.8196 (3) | 0.0312 (7) | |
C5 | 0.4534 (4) | 0.9289 (3) | 0.8347 (3) | 0.0454 (8) | |
H5 | 0.4740 | 1.0014 | 0.7717 | 0.055* | |
C6 | 0.3552 (4) | 0.9438 (4) | 0.9418 (3) | 0.0562 (10) | |
H6 | 0.3101 | 1.0258 | 0.9502 | 0.067* | |
C7 | 0.3240 (4) | 0.8379 (4) | 1.0359 (3) | 0.0571 (10) | |
H7 | 0.2584 | 0.8482 | 1.1083 | 0.068* | |
C8 | 0.3897 (4) | 0.7171 (4) | 1.0229 (3) | 0.0500 (9) | |
H8 | 0.3676 | 0.6449 | 1.0861 | 0.060* | |
C9 | 0.4889 (4) | 0.7022 (3) | 0.9159 (3) | 0.0424 (8) | |
H9 | 0.5342 | 0.6200 | 0.9084 | 0.051* | |
C10 | 0.8017 (3) | 0.8273 (3) | 0.7011 (3) | 0.0330 (7) | |
C11 | 0.8452 (4) | 0.8461 (3) | 0.8037 (3) | 0.0494 (9) | |
H11 | 0.7722 | 0.8396 | 0.8758 | 0.059* | |
C12 | 0.9972 (5) | 0.8745 (4) | 0.7994 (4) | 0.0647 (11) | |
H12 | 1.0250 | 0.8883 | 0.8687 | 0.078* | |
C13 | 1.1065 (4) | 0.8826 (4) | 0.6951 (4) | 0.0621 (11) | |
H13 | 1.2082 | 0.9021 | 0.6930 | 0.075* | |
C14 | 1.0652 (4) | 0.8616 (4) | 0.5937 (4) | 0.0613 (10) | |
H14 | 1.1392 | 0.8654 | 0.5224 | 0.074* | |
C15 | 0.9136 (4) | 0.8347 (4) | 0.5970 (3) | 0.0522 (9) | |
H15 | 0.8868 | 0.8214 | 0.5273 | 0.063* | |
C16 | 0.2467 (4) | 0.5464 (3) | 0.7356 (3) | 0.0406 (8) | |
H16A | 0.3313 | 0.5824 | 0.7602 | 0.049* | |
H16B | 0.2128 | 0.6163 | 0.6791 | 0.049* | |
C17 | 0.3484 (4) | 0.3273 (3) | 0.7654 (3) | 0.0426 (8) | |
H17A | 0.3823 | 0.2498 | 0.7294 | 0.051* | |
H17B | 0.4345 | 0.3603 | 0.7904 | 0.051* | |
C18 | 0.1674 (4) | 0.3791 (4) | 0.6415 (3) | 0.0514 (9) | |
H18A | 0.1325 | 0.4469 | 0.5838 | 0.062* | |
H18B | 0.1985 | 0.3026 | 0.6032 | 0.062* | |
C19 | 0.1731 (4) | 0.4042 (3) | 0.9250 (3) | 0.0495 (9) | |
H19A | 0.0898 | 0.3782 | 0.9950 | 0.059* | |
H19B | 0.2571 | 0.4384 | 0.9515 | 0.059* | |
C20 | 0.0958 (5) | 0.2376 (4) | 0.8323 (3) | 0.0588 (10) | |
H20A | 0.0125 | 0.2097 | 0.9019 | 0.071* | |
H20B | 0.1279 | 0.1600 | 0.7958 | 0.071* | |
C21 | −0.0058 (4) | 0.4567 (4) | 0.8024 (4) | 0.0579 (10) | |
H21A | −0.0410 | 0.5257 | 0.7458 | 0.069* | |
H21B | −0.0906 | 0.4320 | 0.8716 | 0.069* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0370 (3) | 0.0221 (3) | 0.0348 (3) | 0.0036 (2) | −0.0136 (3) | −0.0069 (2) |
N1 | 0.0483 (15) | 0.0171 (11) | 0.0340 (14) | 0.0009 (10) | −0.0188 (12) | −0.0038 (10) |
N2 | 0.0338 (13) | 0.0198 (11) | 0.0273 (13) | 0.0031 (10) | −0.0097 (11) | −0.0051 (10) |
N3 | 0.0332 (14) | 0.0302 (13) | 0.0357 (14) | 0.0017 (10) | −0.0075 (11) | −0.0077 (11) |
N4 | 0.0393 (16) | 0.0449 (16) | 0.0505 (17) | 0.0038 (13) | 0.0010 (13) | −0.0144 (14) |
N5 | 0.0527 (18) | 0.0458 (17) | 0.0403 (16) | 0.0038 (14) | 0.0015 (14) | −0.0038 (13) |
N6 | 0.0420 (17) | 0.073 (2) | 0.0556 (19) | −0.0165 (16) | −0.0038 (15) | −0.0172 (17) |
O1 | 0.0523 (13) | 0.0222 (10) | 0.0339 (11) | 0.0075 (9) | −0.0195 (10) | −0.0058 (9) |
O2 | 0.0500 (13) | 0.0225 (10) | 0.0418 (12) | 0.0055 (9) | −0.0225 (10) | −0.0029 (9) |
O3 | 0.0410 (12) | 0.0306 (11) | 0.0442 (13) | 0.0004 (9) | −0.0175 (10) | −0.0027 (9) |
O4 | 0.136 (14) | 0.121 (13) | 0.159 (16) | −0.004 (11) | −0.063 (12) | −0.013 (12) |
C1 | 0.0304 (15) | 0.0237 (14) | 0.0256 (15) | 0.0022 (12) | −0.0046 (12) | −0.0050 (12) |
C2 | 0.0294 (15) | 0.0225 (14) | 0.0330 (16) | 0.0012 (12) | −0.0083 (13) | −0.0033 (12) |
C3 | 0.0365 (16) | 0.0217 (14) | 0.0328 (16) | 0.0011 (12) | −0.0139 (13) | −0.0045 (12) |
C4 | 0.0327 (16) | 0.0339 (16) | 0.0315 (16) | −0.0006 (13) | −0.0144 (13) | −0.0086 (13) |
C5 | 0.056 (2) | 0.0395 (18) | 0.0425 (19) | 0.0102 (16) | −0.0131 (17) | −0.0118 (15) |
C6 | 0.058 (2) | 0.059 (2) | 0.056 (2) | 0.0220 (19) | −0.0129 (19) | −0.025 (2) |
C7 | 0.044 (2) | 0.083 (3) | 0.046 (2) | 0.001 (2) | −0.0047 (17) | −0.023 (2) |
C8 | 0.051 (2) | 0.059 (2) | 0.0371 (19) | −0.0106 (18) | −0.0071 (16) | −0.0034 (17) |
C9 | 0.048 (2) | 0.0394 (18) | 0.0396 (19) | 0.0002 (15) | −0.0115 (16) | −0.0062 (15) |
C10 | 0.0380 (17) | 0.0217 (14) | 0.0408 (18) | −0.0012 (12) | −0.0136 (14) | −0.0036 (13) |
C11 | 0.047 (2) | 0.054 (2) | 0.050 (2) | −0.0078 (17) | −0.0185 (17) | −0.0077 (17) |
C12 | 0.060 (3) | 0.072 (3) | 0.073 (3) | −0.011 (2) | −0.036 (2) | −0.011 (2) |
C13 | 0.041 (2) | 0.050 (2) | 0.099 (3) | −0.0056 (17) | −0.026 (2) | −0.009 (2) |
C14 | 0.042 (2) | 0.062 (3) | 0.075 (3) | −0.0025 (18) | −0.001 (2) | −0.015 (2) |
C15 | 0.046 (2) | 0.060 (2) | 0.053 (2) | −0.0035 (17) | −0.0098 (18) | −0.0188 (18) |
C16 | 0.0396 (18) | 0.0330 (17) | 0.0460 (19) | 0.0031 (14) | −0.0021 (15) | −0.0090 (15) |
C17 | 0.0438 (19) | 0.0385 (18) | 0.0397 (19) | 0.0080 (15) | −0.0005 (15) | −0.0049 (15) |
C18 | 0.045 (2) | 0.067 (2) | 0.044 (2) | −0.0131 (18) | −0.0097 (16) | −0.0150 (18) |
C19 | 0.048 (2) | 0.056 (2) | 0.0395 (19) | −0.0004 (17) | 0.0007 (16) | −0.0105 (17) |
C20 | 0.068 (3) | 0.044 (2) | 0.055 (2) | −0.0166 (19) | 0.011 (2) | −0.0122 (18) |
C21 | 0.0347 (19) | 0.072 (3) | 0.061 (2) | 0.0063 (18) | −0.0026 (17) | −0.008 (2) |
Geometric parameters (Å, º) top
Co1—O3 | 2.0849 (19) | C4—C9 | 1.386 (4) |
Co1—O3i | 2.0849 (19) | C5—C6 | 1.379 (5) |
Co1—N2 | 2.128 (2) | C5—H5 | 0.9300 |
Co1—N2i | 2.128 (2) | C6—C7 | 1.372 (5) |
Co1—N3i | 2.359 (2) | C6—H6 | 0.9300 |
Co1—N3 | 2.359 (2) | C7—C8 | 1.368 (5) |
N1—C1 | 1.341 (3) | C7—H7 | 0.9300 |
N1—C3 | 1.457 (3) | C8—C9 | 1.383 (5) |
N1—H1 | 0.8600 | C8—H8 | 0.9300 |
N2—C2 | 1.351 (3) | C9—H9 | 0.9300 |
N2—C1 | 1.392 (3) | C10—C15 | 1.374 (4) |
N3—C17 | 1.487 (4) | C10—C11 | 1.381 (4) |
N3—C18 | 1.491 (4) | C11—C12 | 1.386 (5) |
N3—C16 | 1.493 (4) | C11—H11 | 0.9300 |
N4—C16 | 1.457 (4) | C12—C13 | 1.362 (6) |
N4—C21 | 1.458 (4) | C12—H12 | 0.9300 |
N4—C19 | 1.461 (4) | C13—C14 | 1.366 (5) |
N5—C20 | 1.458 (5) | C13—H13 | 0.9300 |
N5—C17 | 1.461 (4) | C14—C15 | 1.381 (5) |
N5—C19 | 1.464 (4) | C14—H14 | 0.9300 |
N6—C18 | 1.466 (4) | C15—H15 | 0.9300 |
N6—C20 | 1.471 (5) | C16—H16A | 0.9700 |
N6—C21 | 1.478 (5) | C16—H16B | 0.9700 |
O1—C1 | 1.244 (3) | C17—H17A | 0.9700 |
O2—C2 | 1.230 (3) | C17—H17B | 0.9700 |
O3—H22 | 0.8500 | C18—H18A | 0.9700 |
O3—H23 | 0.8500 | C18—H18B | 0.9700 |
O4—H24 | 0.8500 | C19—H19A | 0.9700 |
O4—H24 | 0.8500 | C19—H19B | 0.9700 |
O4—H25 | 0.8500 | C20—H20A | 0.9700 |
C2—C3 | 1.563 (4) | C20—H20B | 0.9700 |
C3—C10 | 1.531 (4) | C21—H21A | 0.9700 |
C3—C4 | 1.534 (4) | C21—H21B | 0.9700 |
C4—C5 | 1.386 (4) | ||
O3—Co1—O3i | 180.00 (10) | C8—C7—H7 | 120.1 |
O3—Co1—N2 | 89.95 (8) | C6—C7—H7 | 120.1 |
O3i—Co1—N2 | 90.05 (8) | C7—C8—C9 | 120.2 (3) |
O3—Co1—N2i | 90.05 (8) | C7—C8—H8 | 119.9 |
O3i—Co1—N2i | 89.95 (8) | C9—C8—H8 | 119.9 |
N2—Co1—N2i | 180.0 | C8—C9—C4 | 121.0 (3) |
O3—Co1—N3i | 94.17 (8) | C8—C9—H9 | 119.5 |
O3i—Co1—N3i | 85.83 (8) | C4—C9—H9 | 119.5 |
N2—Co1—N3i | 89.90 (8) | C15—C10—C11 | 118.0 (3) |
N2i—Co1—N3i | 90.10 (8) | C15—C10—C3 | 119.7 (3) |
O3—Co1—N3 | 85.83 (8) | C11—C10—C3 | 122.2 (3) |
O3i—Co1—N3 | 94.17 (8) | C10—C11—C12 | 120.2 (3) |
N2—Co1—N3 | 90.10 (8) | C10—C11—H11 | 119.9 |
N2i—Co1—N3 | 89.90 (8) | C12—C11—H11 | 119.9 |
N3i—Co1—N3 | 180.000 (1) | C13—C12—C11 | 121.0 (4) |
C1—N1—C3 | 112.1 (2) | C13—C12—H12 | 119.5 |
C1—N1—H1 | 124.0 | C11—C12—H12 | 119.5 |
C3—N1—H1 | 124.0 | C12—C13—C14 | 119.3 (3) |
C2—N2—C1 | 107.4 (2) | C12—C13—H13 | 120.3 |
C2—N2—Co1 | 125.96 (17) | C14—C13—H13 | 120.3 |
C1—N2—Co1 | 126.68 (17) | C13—C14—C15 | 120.0 (4) |
C17—N3—C18 | 106.9 (2) | C13—C14—H14 | 120.0 |
C17—N3—C16 | 106.3 (2) | C15—C14—H14 | 120.0 |
C18—N3—C16 | 106.2 (2) | C10—C15—C14 | 121.5 (3) |
C17—N3—Co1 | 114.39 (17) | C10—C15—H15 | 119.3 |
C18—N3—Co1 | 110.74 (18) | C14—C15—H15 | 119.3 |
C16—N3—Co1 | 111.93 (17) | N4—C16—N3 | 113.7 (2) |
C16—N4—C21 | 108.3 (3) | N4—C16—H16A | 108.8 |
C16—N4—C19 | 108.3 (2) | N3—C16—H16A | 108.8 |
C21—N4—C19 | 108.3 (3) | N4—C16—H16B | 108.8 |
C20—N5—C17 | 108.2 (3) | N3—C16—H16B | 108.8 |
C20—N5—C19 | 107.9 (3) | H16A—C16—H16B | 107.7 |
C17—N5—C19 | 108.6 (3) | N5—C17—N3 | 113.2 (2) |
C18—N6—C20 | 107.9 (3) | N5—C17—H17A | 108.9 |
C18—N6—C21 | 108.0 (3) | N3—C17—H17A | 108.9 |
C20—N6—C21 | 107.9 (3) | N5—C17—H17B | 108.9 |
Co1—O3—H22 | 106.7 | N3—C17—H17B | 108.9 |
Co1—O3—H23 | 127.8 | H17A—C17—H17B | 107.7 |
H22—O3—H23 | 109.3 | N6—C18—N3 | 113.3 (3) |
H24—O4—H25 | 100.2 | N6—C18—H18A | 108.9 |
O1—C1—N1 | 124.4 (2) | N3—C18—H18A | 108.9 |
O1—C1—N2 | 124.4 (2) | N6—C18—H18B | 108.9 |
N1—C1—N2 | 111.2 (2) | N3—C18—H18B | 108.9 |
O2—C2—N2 | 126.5 (2) | H18A—C18—H18B | 107.7 |
O2—C2—C3 | 122.9 (2) | N4—C19—N5 | 112.3 (3) |
N2—C2—C3 | 110.6 (2) | N4—C19—H19A | 109.2 |
N1—C3—C10 | 112.6 (2) | N5—C19—H19A | 109.2 |
N1—C3—C4 | 110.8 (2) | N4—C19—H19B | 109.2 |
C10—C3—C4 | 113.2 (2) | N5—C19—H19B | 109.2 |
N1—C3—C2 | 98.1 (2) | H19A—C19—H19B | 107.9 |
C10—C3—C2 | 110.3 (2) | N5—C20—N6 | 112.6 (3) |
C4—C3—C2 | 110.9 (2) | N5—C20—H20A | 109.1 |
C5—C4—C9 | 117.7 (3) | N6—C20—H20A | 109.1 |
C5—C4—C3 | 119.8 (3) | N5—C20—H20B | 109.1 |
C9—C4—C3 | 122.5 (3) | N6—C20—H20B | 109.1 |
C6—C5—C4 | 121.1 (3) | H20A—C20—H20B | 107.8 |
C6—C5—H5 | 119.4 | N4—C21—N6 | 112.0 (3) |
C4—C5—H5 | 119.4 | N4—C21—H21A | 109.2 |
C7—C6—C5 | 120.2 (3) | N6—C21—H21A | 109.2 |
C7—C6—H6 | 119.9 | N4—C21—H21B | 109.2 |
C5—C6—H6 | 119.9 | N6—C21—H21B | 109.2 |
C8—C7—C6 | 119.7 (3) | H21A—C21—H21B | 107.9 |
O3—Co1—N2—C2 | 155.4 (2) | C4—C5—C6—C7 | 0.2 (5) |
O3i—Co1—N2—C2 | −24.6 (2) | C5—C6—C7—C8 | −0.5 (6) |
N3i—Co1—N2—C2 | −110.4 (2) | C6—C7—C8—C9 | 0.9 (5) |
N3—Co1—N2—C2 | 69.6 (2) | C7—C8—C9—C4 | −1.0 (5) |
O3—Co1—N2—C1 | −23.9 (2) | C5—C4—C9—C8 | 0.7 (5) |
O3i—Co1—N2—C1 | 156.1 (2) | C3—C4—C9—C8 | 178.0 (3) |
N3i—Co1—N2—C1 | 70.2 (2) | N1—C3—C10—C15 | −46.5 (4) |
N3—Co1—N2—C1 | −109.8 (2) | C4—C3—C10—C15 | −173.2 (3) |
O3—Co1—N3—C17 | 174.2 (2) | C2—C3—C10—C15 | 61.9 (3) |
O3i—Co1—N3—C17 | −5.8 (2) | N1—C3—C10—C11 | 134.7 (3) |
N2—Co1—N3—C17 | −95.9 (2) | C4—C3—C10—C11 | 8.1 (4) |
N2i—Co1—N3—C17 | 84.1 (2) | C2—C3—C10—C11 | −116.9 (3) |
O3—Co1—N3—C18 | 53.4 (2) | C15—C10—C11—C12 | 1.4 (5) |
O3i—Co1—N3—C18 | −126.6 (2) | C3—C10—C11—C12 | −179.8 (3) |
N2—Co1—N3—C18 | 143.3 (2) | C10—C11—C12—C13 | −1.0 (6) |
N2i—Co1—N3—C18 | −36.7 (2) | C11—C12—C13—C14 | −0.3 (6) |
O3—Co1—N3—C16 | −64.92 (19) | C12—C13—C14—C15 | 1.0 (6) |
O3i—Co1—N3—C16 | 115.08 (19) | C11—C10—C15—C14 | −0.7 (5) |
N2—Co1—N3—C16 | 25.02 (19) | C3—C10—C15—C14 | −179.5 (3) |
N2i—Co1—N3—C16 | −154.98 (19) | C13—C14—C15—C10 | −0.5 (6) |
C3—N1—C1—O1 | 173.3 (3) | C21—N4—C16—N3 | −58.9 (3) |
C3—N1—C1—N2 | −7.1 (3) | C19—N4—C16—N3 | 58.3 (3) |
C2—N2—C1—O1 | −178.5 (3) | C17—N3—C16—N4 | −56.7 (3) |
Co1—N2—C1—O1 | 0.9 (4) | C18—N3—C16—N4 | 56.8 (3) |
C2—N2—C1—N1 | 1.9 (3) | Co1—N3—C16—N4 | 177.8 (2) |
Co1—N2—C1—N1 | −178.66 (18) | C20—N5—C17—N3 | 58.6 (3) |
C1—N2—C2—O2 | −177.0 (3) | C19—N5—C17—N3 | −58.4 (4) |
Co1—N2—C2—O2 | 3.6 (4) | C18—N3—C17—N5 | −56.6 (3) |
C1—N2—C2—C3 | 3.6 (3) | C16—N3—C17—N5 | 56.5 (3) |
Co1—N2—C2—C3 | −175.82 (17) | Co1—N3—C17—N5 | −179.5 (2) |
C1—N1—C3—C10 | 124.3 (3) | C20—N6—C18—N3 | −57.8 (4) |
C1—N1—C3—C4 | −107.9 (3) | C21—N6—C18—N3 | 58.6 (4) |
C1—N1—C3—C2 | 8.3 (3) | C17—N3—C18—N6 | 56.4 (4) |
O2—C2—C3—N1 | 173.5 (3) | C16—N3—C18—N6 | −56.7 (4) |
N2—C2—C3—N1 | −7.1 (3) | Co1—N3—C18—N6 | −178.4 (2) |
O2—C2—C3—C10 | 55.7 (4) | C16—N4—C19—N5 | −58.1 (3) |
N2—C2—C3—C10 | −124.9 (3) | C21—N4—C19—N5 | 59.1 (4) |
O2—C2—C3—C4 | −70.5 (3) | C20—N5—C19—N4 | −58.8 (4) |
N2—C2—C3—C4 | 108.9 (3) | C17—N5—C19—N4 | 58.3 (4) |
N1—C3—C4—C5 | −37.7 (3) | C17—N5—C20—N6 | −59.1 (4) |
C10—C3—C4—C5 | 89.8 (3) | C19—N5—C20—N6 | 58.3 (4) |
C2—C3—C4—C5 | −145.6 (3) | C18—N6—C20—N5 | 58.7 (4) |
N1—C3—C4—C9 | 144.9 (3) | C21—N6—C20—N5 | −57.7 (4) |
C10—C3—C4—C9 | −87.5 (3) | C16—N4—C21—N6 | 58.9 (4) |
C2—C3—C4—C9 | 37.1 (4) | C19—N4—C21—N6 | −58.3 (4) |
C9—C4—C5—C6 | −0.3 (5) | C18—N6—C21—N4 | −58.9 (4) |
C3—C4—C5—C6 | −177.7 (3) | C20—N6—C21—N4 | 57.5 (4) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H22···O1 | 0.85 | 2.13 | 2.714 (3) | 125 |
O4—H24···O3 | 0.85 | 2.42 | 2.879 (12) | 114 |
N1—H1···O1ii | 0.86 | 2.06 | 2.892 (3) | 163 |
O4—H25···N6iii | 0.85 | 2.40 | 2.940 (14) | 122 |
Symmetry codes: (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1. |
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