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metal-organic compounds
In the title compound, [Co(C18H37N4O3)](ClO4)Cl·H2O, the CoIII ion has a distorted octahedral geometry, with four N atoms and two O atoms constituting the coordination sphere. The crystal structure is stabilized by a three-dimensional network of hydrogen bonds.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010000398X/gd1092sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S010827010000398X/gd1092Isup2.hkl |
CCDC reference: 146043
Computing details top
Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: NRCVAX (Gabe et al., 1989); software used to prepare material for publication: SHELXL97.
(12-hydroxymethyl-5,5,7,12,14-pentamethyl-1,4,8,11-
tetraazacyclotetradecane-N-acetato-N,N',N'',N''',O,O')cobalt(III) Chloride Perchlorate Monohydrate top
Crystal data top
[Co(C18H37N4O3)]Cl(ClO4)·H2O | F(000) = 1200 |
Mr = 569.36 | Dx = 1.521 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 10.789 (3) Å | Cell parameters from 25 reflections |
b = 8.918 (2) Å | θ = 6.0–15.8° |
c = 25.847 (4) Å | µ = 0.96 mm−1 |
β = 91.79 (2)° | T = 293 K |
V = 2485.6 (8) Å3 | Pillar, purple |
Z = 4 | 0.25 × 0.22 × 0.16 mm |
Data collection top
Enraf Nonius CAD4 diffractometer | 2981 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.047 |
Graphite monochromator | θmax = 25.0°, θmin = 1.6° |
ω/2θ scans | h = −12→12 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→10 |
Tmin = 0.795, Tmax = 0.858 | l = 0→30 |
4613 measured reflections | 3 standard reflections every 100 reflections |
4361 independent reflections | intensity decay: 1% |
Refinement top
Refinement on F2 | Primary atom site location: heavy atom method |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.109 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0518P)2] where P = (Fo2 + 2Fc2)/3 |
4361 reflections | (Δ/σ)max = 0.001 |
339 parameters | Δρmax = 0.51 e Å−3 |
0 restraints | Δρmin = −0.33 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co1 | 0.35162 (4) | 0.23138 (5) | 0.12338 (2) | 0.0222 (1) | |
O1 | 0.2239 (2) | 0.2980 (3) | 0.16836 (9) | 0.0303 (6) | |
H1O1 | 0.2424 | 0.3845 | 0.1911 | 0.056* | |
O2 | 0.4656 (2) | 0.1600 (3) | 0.07639 (9) | 0.0306 (6) | |
O3 | 0.5471 (3) | 0.2080 (3) | 0.00021 (10) | 0.0471 (7) | |
N1 | 0.3308 (3) | 0.4106 (3) | 0.07671 (10) | 0.0234 (6) | |
N2 | 0.4849 (3) | 0.3481 (3) | 0.16052 (11) | 0.0284 (7) | |
H1N2 | 0.4420 | 0.4022 | 0.1839 | 0.034* | |
N3 | 0.3764 (3) | 0.0471 (3) | 0.16416 (11) | 0.0288 (7) | |
H1N3 | 0.3262 | 0.0553 | 0.1917 | 0.035* | |
N4 | 0.2097 (3) | 0.1266 (3) | 0.09025 (11) | 0.0286 (7) | |
H1N4 | 0.2250 | 0.1150 | 0.0561 | 0.034* | |
C1 | 0.4126 (3) | 0.5314 (4) | 0.09899 (14) | 0.0294 (8) | |
H1A | 0.4356 | 0.5998 | 0.0717 | 0.035* | |
H1B | 0.3678 | 0.5879 | 0.1245 | 0.035* | |
C2 | 0.5265 (3) | 0.4651 (4) | 0.12382 (14) | 0.0320 (9) | |
H2A | 0.5782 | 0.4208 | 0.0978 | 0.038* | |
H2B | 0.5741 | 0.5417 | 0.1422 | 0.038* | |
C3 | 0.5905 (3) | 0.2829 (5) | 0.19331 (15) | 0.0374 (9) | |
C4 | 0.5435 (4) | 0.1441 (5) | 0.22045 (15) | 0.0411 (10) | |
H4A | 0.6085 | 0.1090 | 0.2443 | 0.049* | |
H4B | 0.4737 | 0.1732 | 0.2410 | 0.049* | |
C5 | 0.5034 (4) | 0.0142 (4) | 0.18619 (15) | 0.0369 (10) | |
H5 | 0.5606 | 0.0065 | 0.1576 | 0.044* | |
C6 | 0.3244 (4) | −0.0756 (4) | 0.13172 (16) | 0.0414 (10) | |
H6A | 0.3190 | −0.1674 | 0.1517 | 0.050* | |
H6B | 0.3761 | −0.0939 | 0.1024 | 0.050* | |
C7 | 0.1973 (4) | −0.0249 (4) | 0.11370 (17) | 0.0436 (11) | |
H7A | 0.1627 | −0.0946 | 0.0883 | 0.052* | |
H7B | 0.1425 | −0.0207 | 0.1427 | 0.052* | |
C8 | 0.0965 (3) | 0.2221 (4) | 0.09477 (13) | 0.0315 (8) | |
C9 | 0.1050 (3) | 0.3546 (4) | 0.05843 (14) | 0.0347 (9) | |
H9A | 0.1207 | 0.3161 | 0.0242 | 0.042* | |
H9B | 0.0244 | 0.4030 | 0.0566 | 0.042* | |
C10 | 0.2010 (3) | 0.4735 (4) | 0.07092 (14) | 0.0293 (8) | |
H10 | 0.1804 | 0.5165 | 0.1045 | 0.035* | |
C11 | 0.3765 (3) | 0.3579 (4) | 0.02593 (13) | 0.0312 (9) | |
H11A | 0.4131 | 0.4414 | 0.0078 | 0.037* | |
H11B | 0.3072 | 0.3206 | 0.0048 | 0.037* | |
C12 | 0.4719 (3) | 0.2347 (4) | 0.03347 (14) | 0.0326 (8) | |
C13 | 0.7006 (4) | 0.2449 (5) | 0.15996 (18) | 0.0517 (12) | |
H13A | 0.7602 | 0.1877 | 0.1800 | 0.062* | |
H13B | 0.7384 | 0.3358 | 0.1484 | 0.062* | |
H13C | 0.6724 | 0.1871 | 0.1305 | 0.062* | |
C14 | 0.6276 (5) | 0.4000 (5) | 0.23429 (18) | 0.0596 (13) | |
H14A | 0.6886 | 0.3580 | 0.2579 | 0.071* | |
H14B | 0.5558 | 0.4289 | 0.2529 | 0.071* | |
H14C | 0.6615 | 0.4864 | 0.2177 | 0.071* | |
C15 | 0.5061 (4) | −0.1328 (5) | 0.21600 (18) | 0.0541 (12) | |
H15A | 0.5892 | −0.1531 | 0.2283 | 0.065* | |
H15B | 0.4781 | −0.2127 | 0.1936 | 0.065* | |
H15C | 0.4526 | −0.1256 | 0.2449 | 0.065* | |
C16 | 0.0964 (3) | 0.2710 (4) | 0.15172 (13) | 0.0327 (9) | |
H16A | 0.0477 | 0.3616 | 0.1553 | 0.039* | |
H16B | 0.0605 | 0.1930 | 0.1727 | 0.039* | |
C17 | −0.0235 (4) | 0.1366 (5) | 0.08067 (17) | 0.0483 (11) | |
H17A | −0.0935 | 0.2010 | 0.0854 | 0.058* | |
H17B | −0.0299 | 0.0503 | 0.1026 | 0.058* | |
H17C | −0.0221 | 0.1052 | 0.0452 | 0.058* | |
C18 | 0.1914 (4) | 0.6007 (5) | 0.03109 (16) | 0.0454 (11) | |
H18A | 0.2571 | 0.6714 | 0.0377 | 0.055* | |
H18B | 0.1129 | 0.6503 | 0.0338 | 0.055* | |
H18C | 0.1981 | 0.5601 | −0.0031 | 0.055* | |
Cl1 | 0.85040 (14) | 0.69656 (15) | 0.11615 (5) | 0.0613 (3) | |
O4 | 0.8849 (14) | 0.7726 (12) | 0.0704 (4) | 0.118 (4) | 0.50 |
O5 | 0.8391 (16) | 0.5471 (13) | 0.1018 (8) | 0.157 (8) | 0.50 |
O6 | 0.7661 (13) | 0.755 (2) | 0.1428 (7) | 0.169 (8) | 0.50 |
O7 | 0.9689 (14) | 0.687 (2) | 0.1413 (5) | 0.165 (8) | 0.50 |
O41 | 0.9513 (17) | 0.762 (2) | 0.1237 (11) | 0.267 (14) | 0.50 |
O51 | 0.759 (2) | 0.804 (3) | 0.1065 (8) | 0.235 (13) | 0.50 |
O61 | 0.8067 (15) | 0.6334 (18) | 0.1619 (4) | 0.148 (7) | 0.50 |
O71 | 0.811 (2) | 0.610 (3) | 0.0775 (5) | 0.203 (11) | 0.50 |
Cl2 | 0.29129 (12) | 0.55192 (14) | 0.23104 (5) | 0.0644 (4) | |
OW1 | 0.7332 (3) | −0.0163 (4) | 0.00986 (10) | 0.0567 (9) | |
H1OW | 0.6749 | 0.0400 | 0.0187 | 0.054* | |
H2OW | 0.7663 | −0.0400 | 0.0402 | 0.054* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0237 (2) | 0.0215 (2) | 0.0216 (2) | −0.0025 (2) | 0.00278 (17) | −0.0002 (2) |
O1 | 0.0295 (14) | 0.0346 (15) | 0.0268 (13) | −0.0030 (11) | 0.0035 (11) | −0.0093 (11) |
O2 | 0.0370 (15) | 0.0278 (14) | 0.0275 (13) | 0.0041 (12) | 0.0089 (11) | −0.0012 (11) |
O3 | 0.0540 (18) | 0.0488 (18) | 0.0400 (15) | 0.0087 (15) | 0.0241 (14) | 0.0053 (14) |
N1 | 0.0241 (16) | 0.0262 (16) | 0.0201 (14) | −0.0007 (13) | 0.0030 (12) | −0.0006 (12) |
N2 | 0.0247 (16) | 0.0332 (17) | 0.0272 (16) | −0.0031 (14) | 0.0004 (13) | −0.0019 (14) |
N3 | 0.0319 (18) | 0.0255 (16) | 0.0293 (16) | 0.0003 (14) | 0.0053 (13) | 0.0035 (13) |
N4 | 0.0305 (18) | 0.0279 (16) | 0.0273 (16) | −0.0058 (14) | −0.0006 (13) | −0.0060 (13) |
C1 | 0.033 (2) | 0.0223 (19) | 0.033 (2) | −0.0061 (16) | 0.0045 (16) | 0.0035 (16) |
C2 | 0.029 (2) | 0.031 (2) | 0.036 (2) | −0.0078 (17) | 0.0025 (17) | 0.0050 (17) |
C3 | 0.026 (2) | 0.044 (2) | 0.042 (2) | −0.0027 (18) | −0.0124 (17) | 0.0073 (19) |
C4 | 0.036 (2) | 0.052 (3) | 0.035 (2) | −0.001 (2) | −0.0066 (18) | 0.014 (2) |
C5 | 0.029 (2) | 0.040 (2) | 0.042 (2) | 0.0045 (18) | 0.0067 (18) | 0.0137 (19) |
C6 | 0.051 (3) | 0.0212 (19) | 0.052 (3) | −0.0064 (19) | 0.002 (2) | −0.0005 (18) |
C7 | 0.047 (3) | 0.029 (2) | 0.054 (3) | −0.012 (2) | 0.000 (2) | −0.0024 (19) |
C8 | 0.025 (2) | 0.036 (2) | 0.0338 (19) | −0.0050 (17) | −0.0003 (15) | −0.0042 (17) |
C9 | 0.028 (2) | 0.043 (2) | 0.033 (2) | 0.0012 (18) | −0.0029 (16) | 0.0005 (18) |
C10 | 0.029 (2) | 0.029 (2) | 0.0298 (19) | 0.0030 (17) | −0.0008 (16) | 0.0015 (16) |
C11 | 0.037 (2) | 0.034 (2) | 0.0225 (18) | −0.0013 (18) | 0.0065 (16) | 0.0037 (16) |
C12 | 0.033 (2) | 0.033 (2) | 0.0328 (19) | −0.0058 (18) | 0.0069 (16) | −0.0031 (18) |
C13 | 0.027 (2) | 0.060 (3) | 0.068 (3) | −0.001 (2) | 0.006 (2) | 0.015 (2) |
C14 | 0.057 (3) | 0.062 (3) | 0.059 (3) | −0.014 (3) | −0.022 (2) | 0.003 (2) |
C15 | 0.040 (3) | 0.048 (3) | 0.074 (3) | 0.009 (2) | −0.002 (2) | 0.024 (2) |
C16 | 0.0254 (19) | 0.040 (2) | 0.0337 (19) | −0.0045 (18) | 0.0062 (15) | −0.0047 (18) |
C17 | 0.034 (2) | 0.054 (3) | 0.056 (3) | −0.014 (2) | −0.007 (2) | −0.003 (2) |
C18 | 0.045 (3) | 0.042 (3) | 0.049 (3) | 0.008 (2) | 0.000 (2) | 0.010 (2) |
Cl1 | 0.0699 (9) | 0.0605 (8) | 0.0533 (8) | −0.0107 (8) | 0.0003 (7) | 0.0059 (6) |
O4 | 0.196 (12) | 0.091 (7) | 0.066 (6) | −0.035 (8) | −0.001 (7) | 0.024 (5) |
O5 | 0.167 (15) | 0.045 (6) | 0.27 (2) | −0.038 (7) | 0.100 (15) | −0.019 (9) |
O6 | 0.119 (10) | 0.23 (2) | 0.161 (16) | 0.049 (14) | 0.033 (12) | −0.119 (15) |
O7 | 0.112 (10) | 0.30 (2) | 0.083 (7) | 0.052 (13) | −0.048 (7) | 0.003 (10) |
O41 | 0.128 (14) | 0.23 (2) | 0.44 (4) | −0.138 (15) | −0.035 (16) | 0.16 (2) |
O51 | 0.26 (2) | 0.26 (2) | 0.188 (17) | 0.167 (17) | 0.106 (17) | 0.141 (17) |
O61 | 0.200 (15) | 0.200 (14) | 0.043 (5) | −0.137 (12) | −0.025 (7) | 0.037 (7) |
O71 | 0.225 (18) | 0.31 (3) | 0.070 (8) | 0.02 (2) | −0.043 (10) | −0.097 (13) |
Cl2 | 0.0647 (8) | 0.0656 (8) | 0.0648 (7) | −0.0246 (7) | 0.0313 (6) | −0.0378 (6) |
OW1 | 0.061 (2) | 0.065 (2) | 0.0430 (17) | 0.0169 (17) | −0.0037 (15) | −0.0203 (16) |
Geometric parameters (Å, º) top
Co1—O2 | 1.867 (2) | C7—H7B | 0.97 |
Co1—O1 | 1.925 (2) | C8—C9 | 1.514 (5) |
Co1—N3 | 1.966 (3) | C8—C16 | 1.535 (5) |
Co1—N4 | 1.967 (3) | C8—C17 | 1.537 (5) |
Co1—N2 | 1.997 (3) | C9—C10 | 1.509 (5) |
Co1—N1 | 2.011 (3) | C9—H9A | 0.97 |
O1—C16 | 1.449 (4) | C9—H9B | 0.97 |
O1—H1O1 | 0.99 | C10—C18 | 1.534 (5) |
O2—C12 | 1.297 (4) | C10—H10 | 0.98 |
O3—C12 | 1.223 (4) | C11—C12 | 1.514 (5) |
N1—C11 | 1.492 (4) | C11—H11A | 0.97 |
N1—C1 | 1.496 (4) | C11—H11B | 0.97 |
N1—C10 | 1.512 (4) | C13—H13A | 0.96 |
N2—C2 | 1.489 (4) | C13—H13B | 0.96 |
N2—C3 | 1.515 (4) | C13—H13C | 0.96 |
N2—H1N2 | 0.91 | C14—H14A | 0.96 |
N3—C6 | 1.479 (5) | C14—H14B | 0.96 |
N3—C5 | 1.496 (5) | C14—H14C | 0.96 |
N3—H1N3 | 0.91 | C15—H15A | 0.96 |
N4—C7 | 1.489 (5) | C15—H15B | 0.96 |
N4—C8 | 1.497 (5) | C15—H15C | 0.96 |
N4—H1N4 | 0.91 | C16—H16A | 0.97 |
C1—C2 | 1.492 (5) | C16—H16B | 0.97 |
C1—H1A | 0.97 | C17—H17A | 0.96 |
C1—H1B | 0.97 | C17—H17B | 0.96 |
C2—H2A | 0.97 | C17—H17C | 0.96 |
C2—H2B | 0.97 | C18—H18A | 0.96 |
C3—C4 | 1.517 (5) | C18—H18B | 0.96 |
C3—C13 | 1.527 (5) | C18—H18C | 0.96 |
C3—C14 | 1.532 (6) | Cl1—O41 | 1.246 (15) |
C4—C5 | 1.514 (6) | Cl1—O6 | 1.271 (11) |
C4—H4A | 0.97 | Cl1—O71 | 1.318 (14) |
C4—H4B | 0.97 | Cl1—O5 | 1.388 (12) |
C5—C15 | 1.521 (5) | Cl1—O51 | 1.388 (16) |
C5—H5 | 0.98 | Cl1—O61 | 1.404 (9) |
C6—C7 | 1.503 (6) | Cl1—O7 | 1.418 (13) |
C6—H6A | 0.97 | Cl1—O4 | 1.422 (8) |
C6—H6B | 0.97 | OW1—H1OW | 0.84 |
C7—H7A | 0.97 | OW1—H2OW | 0.88 |
O2—Co1—O1 | 175.4 (1) | C6—C7—H7A | 110.1 |
O2—Co1—N3 | 89.0 (1) | N4—C7—H7B | 110.1 |
O1—Co1—N3 | 91.3 (1) | C6—C7—H7B | 110.1 |
O2—Co1—N4 | 94.3 (1) | H7A—C7—H7B | 108.4 |
O1—Co1—N4 | 81.2 (1) | N4—C8—C9 | 109.3 (3) |
N3—Co1—N4 | 85.8 (1) | N4—C8—C16 | 105.2 (3) |
O2—Co1—N2 | 90.6 (1) | C9—C8—C16 | 112.0 (3) |
O1—Co1—N2 | 93.8 (1) | N4—C8—C17 | 112.5 (3) |
N3—Co1—N2 | 95.4 (1) | C9—C8—C17 | 107.9 (3) |
N4—Co1—N2 | 174.9 (1) | C16—C8—C17 | 110.0 (3) |
O2—Co1—N1 | 86.8 (1) | C10—C9—C8 | 118.0 (3) |
O1—Co1—N1 | 92.8 (1) | C10—C9—H9A | 107.8 |
N3—Co1—N1 | 175.4 (1) | C8—C9—H9A | 107.8 |
N4—Co1—N1 | 92.6 (1) | C10—C9—H9B | 107.8 |
N2—Co1—N1 | 86.5 (1) | C8—C9—H9B | 107.8 |
C16—O1—Co1 | 117.4 (2) | H9A—C9—H9B | 107.1 |
C16—O1—H1O1 | 118.7 | C9—C10—N1 | 112.8 (3) |
Co1—O1—H1O1 | 117.8 | C9—C10—C18 | 110.2 (3) |
C12—O2—Co1 | 115.7 (2) | N1—C10—C18 | 112.6 (3) |
C11—N1—C1 | 111.0 (3) | C9—C10—H10 | 107.0 |
C11—N1—C10 | 111.1 (3) | N1—C10—H10 | 107.0 |
C1—N1—C10 | 107.7 (3) | C18—C10—H10 | 107.0 |
C11—N1—Co1 | 104.1 (2) | N1—C11—C12 | 110.9 (3) |
C1—N1—Co1 | 106.8 (2) | N1—C11—H11A | 109.5 |
C10—N1—Co1 | 116.1 (2) | C12—C11—H11A | 109.5 |
C2—N2—C3 | 112.9 (3) | N1—C11—H11B | 109.5 |
C2—N2—Co1 | 106.6 (2) | C12—C11—H11B | 109.5 |
C3—N2—Co1 | 125.9 (2) | H11A—C11—H11B | 108.0 |
C2—N2—H1N2 | 102.8 | O3—C12—O2 | 123.7 (4) |
C3—N2—H1N2 | 102.8 | O3—C12—C11 | 120.9 (3) |
Co1—N2—H1N2 | 102.8 | O2—C12—C11 | 115.4 (3) |
C6—N3—C5 | 113.4 (3) | C3—C13—H13A | 109.5 |
C6—N3—Co1 | 105.8 (2) | C3—C13—H13B | 109.5 |
C5—N3—Co1 | 118.4 (2) | H13A—C13—H13B | 109.5 |
C6—N3—H1N3 | 106.1 | C3—C13—H13C | 109.5 |
C5—N3—H1N3 | 106.1 | H13A—C13—H13C | 109.5 |
Co1—N3—H1N3 | 106.1 | H13B—C13—H13C | 109.5 |
C7—N4—C8 | 113.6 (3) | C3—C14—H14A | 109.5 |
C7—N4—Co1 | 109.4 (2) | C3—C14—H14B | 109.5 |
C8—N4—Co1 | 108.8 (2) | H14A—C14—H14B | 109.5 |
C7—N4—H1N4 | 108.3 | C3—C14—H14C | 109.5 |
C8—N4—H1N4 | 108.3 | H14A—C14—H14C | 109.5 |
Co1—N4—H1N4 | 108.3 | H14B—C14—H14C | 109.5 |
C2—C1—N1 | 110.3 (3) | C5—C15—H15A | 109.5 |
C2—C1—H1A | 109.6 | C5—C15—H15B | 109.5 |
N1—C1—H1A | 109.6 | H15A—C15—H15B | 109.5 |
C2—C1—H1B | 109.6 | C5—C15—H15C | 109.5 |
N1—C1—H1B | 109.6 | H15A—C15—H15C | 109.5 |
H1A—C1—H1B | 108.1 | H15B—C15—H15C | 109.5 |
N2—C2—C1 | 106.9 (3) | O1—C16—C8 | 107.6 (3) |
N2—C2—H2A | 110.3 | O1—C16—H16A | 110.2 |
C1—C2—H2A | 110.3 | C8—C16—H16A | 110.2 |
N2—C2—H2B | 110.3 | O1—C16—H16B | 110.2 |
C1—C2—H2B | 110.3 | C8—C16—H16B | 110.2 |
H2A—C2—H2B | 108.6 | H16A—C16—H16B | 108.5 |
N2—C3—C4 | 108.4 (3) | C8—C17—H17A | 109.5 |
N2—C3—C13 | 110.7 (3) | C8—C17—H17B | 109.5 |
C4—C3—C13 | 110.9 (4) | H17A—C17—H17B | 109.5 |
N2—C3—C14 | 107.5 (3) | C8—C17—H17C | 109.5 |
C4—C3—C14 | 108.7 (3) | H17A—C17—H17C | 109.5 |
C13—C3—C14 | 110.6 (3) | H17B—C17—H17C | 109.5 |
C5—C4—C3 | 116.6 (3) | C10—C18—H18A | 109.5 |
C5—C4—H4A | 108.1 | C10—C18—H18B | 109.5 |
C3—C4—H4A | 108.1 | H18A—C18—H18B | 109.5 |
C5—C4—H4B | 108.1 | C10—C18—H18C | 109.5 |
C3—C4—H4B | 108.1 | H18A—C18—H18C | 109.5 |
H4A—C4—H4B | 107.3 | H18B—C18—H18C | 109.5 |
N3—C5—C4 | 108.3 (3) | O6—Cl1—O5 | 118.9 (12) |
N3—C5—C15 | 111.4 (3) | O6—Cl1—O7 | 115.3 (10) |
C4—C5—C15 | 111.3 (3) | O5—Cl1—O7 | 97.6 (11) |
N3—C5—H5 | 108.6 | O6—Cl1—O4 | 117.6 (13) |
C4—C5—H5 | 108.6 | O5—Cl1—O4 | 105.0 (8) |
C15—C5—H5 | 108.6 | O7—Cl1—O4 | 98.9 (8) |
N3—C6—C7 | 106.2 (3) | O41—Cl1—O71 | 130.4 (17) |
N3—C6—H6A | 110.5 | O41—Cl1—O51 | 108.4 (16) |
C7—C6—H6A | 110.5 | O71—Cl1—O51 | 93.4 (14) |
N3—C6—H6B | 110.5 | O41—Cl1—O61 | 111.8 (13) |
C7—C6—H6B | 110.5 | O71—Cl1—O61 | 107.2 (11) |
H6A—C6—H6B | 108.7 | O51—Cl1—O61 | 100.0 (9) |
N4—C7—C6 | 107.9 (3) | H1OW—OW1—H2OW | 100.8 |
N4—C7—H7A | 110.1 | ||
Co1—N1—C1—C2 | 33.5 (3) | Co1—N4—C8—C9 | 72.5 (3) |
N1—C1—C2—N2 | −52.5 (4) | N4—C8—C9—C10 | −69.3 (4) |
C1—C2—N2—Co1 | 44 (3) | C8—C9—C10—N1 | 55.6 (4) |
C2—N2—Co1—N1 | −21.2 (2) | C9—C10—N1—Co1 | −49.5 (3) |
N2—Co1—N1—C1 | −6.3 (2) | C10—N1—Co1—N4 | 48.6 (2) |
Co1—N2—C3—C4 | −34.5 (4) | N1—Co1—N4—C8 | −58.4 (2) |
N2—C3—C4—C5 | 64.1 (4) | Co1—N1—C11—C12 | −27.5 (3) |
C3—C4—C5—N3 | −79.0 (4) | N1—C11—C12—O2 | 24.0 (4) |
C4—C5—N3—Co1 | 57.9 (3) | C11—C12—O2—Co1 | −6.1 (4) |
C5—N3—Co1—N2 | −29.5 (3) | C12—O2—Co1—N1 | −8.8 (2) |
N3—Co1—N2—C3 | 18.8 (3) | O2—Co1—N1—C11 | 20.3 (2) |
Co1—N3—C6—C7 | −49.4 (3) | Co1—N4—C8—C16 | −47.9 (3) |
N3—C6—C7—N4 | 51.9 (4) | N4—C8—C16—O1 | 37.4 (4) |
C6—C7—N4—Co1 | −29.2 (4) | C8—C16—O1—Co1 | −11.8 (4) |
C7—N4—Co1—N3 | 1.3 (2) | C16—O1—Co1—N4 | −12.3 (2) |
N4—Co1—N3—C6 | 27.0 (2) | O1—Co1—N4—C8 | 34.0 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1O1···CL2 | 0.99 | 1.88 | 2.865 (2) | 174.7 |
N2—H1N2···CL2 | 0.91 | 2.46 | 3.350 (3) | 167 |
N3—H1N3···CL2i | 0.91 | 2.40 | 3.304 (3) | 173 |
N4—H1N4···OW1ii | 0.91 | 1.98 | 2.854 (4) | 160 |
OW1—H1OW···O3 | 0.84 | 2.08 | 2.840 (4) | 149.5 |
OW1—H2OW···O4iii | 0.88 | 2.23 | 2.918 (12) | 135.0 |
OW1—H2OW···O51iii | 0.88 | 2.21 | 2.975 (14) | 145.2 |
Symmetry codes: (i) −x+1/2, y−1/2, −z+1/2; (ii) −x+1, −y, −z; (iii) x, y−1, z. |
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