Buy article online - an online subscription or single-article purchase is required to access this article.
metal-organic compounds
The title complex, [Co(CH3)2(C8H7O3)(C3H9P)2], crystallizes with two molecules in the asymmetric unit. The CoIII centre has a distorted octahedral geometry in both molecules.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048860/bh2057sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048860/bh2057Isup2.hkl |
CCDC reference: 629429
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.008 Å
- R factor = 0.042
- wR factor = 0.109
- Data-to-parameter ratio = 17.5
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for P1 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for P4
Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.13 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.93 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.01 From the CIF: _reflns_number_total 7286 Count of symmetry unique reflns 4121 Completeness (_total/calc) 176.80% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3165 Fraction of Friedel pairs measured 0.768 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
Crystal data top
[Co(CH3)2(C8H7O3)(C3H9P)2] | F(000) = 1664 |
Mr = 392.28 | Dx = 1.259 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 4681 reflections |
a = 9.0948 (9) Å | θ = 2.3–24.3° |
b = 12.9794 (13) Å | µ = 0.99 mm−1 |
c = 35.070 (3) Å | T = 294 K |
V = 4139.8 (7) Å3 | Block, red |
Z = 8 | 0.30 × 0.24 × 0.15 mm |
Data collection top
Bruker APEX-II CCD area-detector diffractometer | 7286 independent reflections |
Radiation source: fine-focus sealed tube | 5070 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.048 |
φ and ω scans | θmax = 25.0°, θmin = 1.2° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −10→9 |
Tmin = 0.755, Tmax = 0.866 | k = −14→15 |
19456 measured reflections | l = −41→37 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.042 | H-atom parameters constrained |
wR(F2) = 0.109 | w = 1/[σ2(Fo2) + (0.0518P)2 + 1.3024P] where P = (Fo2 + 2Fc2)/3 |
S = 0.97 | (Δ/σ)max = 0.028 |
7286 reflections | Δρmax = 0.40 e Å−3 |
416 parameters | Δρmin = −0.37 e Å−3 |
0 restraints | Absolute structure: Flack (1983), 3165 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.50 (2) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Co1 | 0.63298 (7) | 0.61577 (5) | 0.094726 (17) | 0.04034 (17) | |
Co2 | 0.98007 (7) | 0.11692 (5) | 0.097483 (17) | 0.04283 (18) | |
P1 | 0.44395 (16) | 0.58151 (12) | 0.13225 (4) | 0.0541 (4) | |
P2 | 0.80976 (16) | 0.65393 (11) | 0.05339 (4) | 0.0515 (4) | |
P3 | 0.80649 (17) | 0.15344 (11) | 0.05505 (4) | 0.0537 (4) | |
P4 | 1.16590 (17) | 0.08149 (13) | 0.13615 (4) | 0.0591 (4) | |
O1 | 0.7195 (4) | 0.4763 (2) | 0.10473 (10) | 0.0532 (9) | |
O2 | 0.7479 (4) | 0.6745 (2) | 0.13871 (9) | 0.0434 (8) | |
O3 | 0.8664 (5) | 0.7830 (3) | 0.19313 (11) | 0.0779 (13) | |
O4 | 0.8893 (4) | −0.0210 (2) | 0.10712 (10) | 0.0516 (9) | |
O5 | 0.8626 (4) | 0.1773 (2) | 0.14083 (9) | 0.0424 (8) | |
O6 | 0.7432 (4) | 0.2861 (3) | 0.19589 (10) | 0.0636 (11) | |
C1 | 0.8111 (6) | 0.4546 (4) | 0.12965 (15) | 0.0507 (14) | |
H1 | 0.8393 | 0.3858 | 0.1308 | 0.061* | |
C2 | 0.8786 (6) | 0.5208 (4) | 0.15676 (14) | 0.0446 (13) | |
C3 | 0.9858 (6) | 0.4784 (5) | 0.18140 (17) | 0.0613 (16) | |
H3 | 1.0106 | 0.4092 | 0.1787 | 0.074* | |
C4 | 1.0530 (6) | 0.5341 (5) | 0.20849 (17) | 0.0674 (18) | |
H4 | 1.1244 | 0.5044 | 0.2240 | 0.081* | |
C5 | 1.0138 (7) | 0.6380 (5) | 0.21309 (14) | 0.0628 (16) | |
H5 | 1.0584 | 0.6766 | 0.2322 | 0.075* | |
C6 | 0.9124 (6) | 0.6831 (4) | 0.19027 (14) | 0.0494 (14) | |
C7 | 0.8393 (5) | 0.6274 (4) | 0.15997 (12) | 0.0392 (11) | |
C8 | 0.9169 (10) | 0.8406 (6) | 0.22488 (19) | 0.122 (3) | |
H8A | 0.8786 | 0.8111 | 0.2479 | 0.182* | |
H8B | 0.8838 | 0.9106 | 0.2226 | 0.182* | |
H8C | 1.0224 | 0.8392 | 0.2256 | 0.182* | |
C9 | 0.4137 (8) | 0.4456 (5) | 0.1423 (2) | 0.108 (3) | |
H9A | 0.3266 | 0.4379 | 0.1576 | 0.161* | |
H9B | 0.4966 | 0.4184 | 0.1560 | 0.161* | |
H9C | 0.4018 | 0.4087 | 0.1188 | 0.161* | |
C10 | 0.4560 (8) | 0.6380 (7) | 0.17929 (17) | 0.111 (3) | |
H10A | 0.4360 | 0.7105 | 0.1777 | 0.167* | |
H10B | 0.5531 | 0.6275 | 0.1893 | 0.167* | |
H10C | 0.3853 | 0.6058 | 0.1958 | 0.167* | |
C11 | 0.2641 (7) | 0.6212 (7) | 0.1168 (2) | 0.102 (3) | |
H11A | 0.1909 | 0.5895 | 0.1327 | 0.153* | |
H11B | 0.2493 | 0.6004 | 0.0908 | 0.153* | |
H11C | 0.2560 | 0.6947 | 0.1186 | 0.153* | |
C12 | 0.7569 (9) | 0.7117 (7) | 0.00796 (17) | 0.101 (3) | |
H12A | 0.7087 | 0.7764 | 0.0125 | 0.152* | |
H12B | 0.6910 | 0.6663 | −0.0053 | 0.152* | |
H12C | 0.8431 | 0.7230 | −0.0073 | 0.152* | |
C13 | 0.9205 (9) | 0.5455 (5) | 0.0376 (2) | 0.106 (3) | |
H13A | 0.8601 | 0.4985 | 0.0234 | 0.159* | |
H13B | 0.9607 | 0.5107 | 0.0594 | 0.159* | |
H13C | 0.9990 | 0.5699 | 0.0217 | 0.159* | |
C14 | 0.9480 (7) | 0.7433 (4) | 0.07077 (17) | 0.0683 (17) | |
H14A | 1.0274 | 0.7471 | 0.0528 | 0.102* | |
H14B | 0.9849 | 0.7197 | 0.0949 | 0.102* | |
H14C | 0.9049 | 0.8103 | 0.0738 | 0.102* | |
C15 | 0.5200 (7) | 0.5519 (5) | 0.05193 (14) | 0.0649 (17) | |
H15A | 0.5872 | 0.5213 | 0.0341 | 0.097* | |
H15B | 0.4631 | 0.6040 | 0.0393 | 0.097* | |
H15C | 0.4556 | 0.4999 | 0.0619 | 0.097* | |
C16 | 0.5488 (6) | 0.7553 (4) | 0.08641 (14) | 0.0554 (15) | |
H16A | 0.5240 | 0.7855 | 0.1106 | 0.083* | |
H16B | 0.4619 | 0.7499 | 0.0710 | 0.083* | |
H16C | 0.6198 | 0.7979 | 0.0737 | 0.083* | |
C17 | 0.7984 (6) | −0.0426 (4) | 0.13190 (16) | 0.0536 (15) | |
H17 | 0.7685 | −0.1111 | 0.1327 | 0.064* | |
C18 | 0.7336 (6) | 0.0233 (4) | 0.15926 (14) | 0.0448 (13) | |
C19 | 0.6287 (7) | −0.0212 (5) | 0.18478 (17) | 0.0655 (17) | |
H19 | 0.6039 | −0.0904 | 0.1821 | 0.079* | |
C20 | 0.5649 (7) | 0.0346 (5) | 0.21251 (18) | 0.0743 (19) | |
H20 | 0.4971 | 0.0041 | 0.2288 | 0.089* | |
C21 | 0.6008 (6) | 0.1391 (5) | 0.21685 (15) | 0.0616 (16) | |
H21 | 0.5560 | 0.1774 | 0.2360 | 0.074* | |
C22 | 0.7008 (6) | 0.1854 (4) | 0.19332 (13) | 0.0489 (13) | |
C23 | 0.7718 (5) | 0.1302 (4) | 0.16240 (13) | 0.0406 (12) | |
C24 | 0.6816 (8) | 0.3461 (5) | 0.22544 (17) | 0.085 (2) | |
H24A | 0.5770 | 0.3499 | 0.2221 | 0.127* | |
H24B | 0.7226 | 0.4142 | 0.2247 | 0.127* | |
H24C | 0.7035 | 0.3149 | 0.2496 | 0.127* | |
C25 | 0.7033 (9) | 0.0428 (5) | 0.0372 (2) | 0.109 (3) | |
H25A | 0.6360 | 0.0651 | 0.0178 | 0.164* | |
H25B | 0.6494 | 0.0120 | 0.0578 | 0.164* | |
H25C | 0.7702 | −0.0068 | 0.0267 | 0.164* | |
C26 | 0.6607 (7) | 0.2375 (5) | 0.07166 (17) | 0.0732 (18) | |
H26A | 0.5822 | 0.2380 | 0.0534 | 0.110* | |
H26B | 0.6983 | 0.3061 | 0.0747 | 0.110* | |
H26C | 0.6244 | 0.2128 | 0.0957 | 0.110* | |
C27 | 0.8633 (9) | 0.2142 (7) | 0.01057 (17) | 0.105 (3) | |
H27A | 0.9391 | 0.1736 | −0.0012 | 0.158* | |
H27B | 0.9003 | 0.2820 | 0.0158 | 0.158* | |
H27C | 0.7806 | 0.2189 | −0.0063 | 0.158* | |
C28 | 1.1961 (9) | −0.0543 (6) | 0.1450 (3) | 0.118 (3) | |
H28A | 1.2729 | −0.0624 | 0.1636 | 0.177* | |
H28B | 1.2242 | −0.0878 | 0.1217 | 0.177* | |
H28C | 1.1072 | −0.0848 | 0.1545 | 0.177* | |
C29 | 1.1494 (8) | 0.1345 (7) | 0.18371 (17) | 0.117 (3) | |
H29A | 1.0784 | 0.0955 | 0.1979 | 0.175* | |
H29B | 1.1181 | 0.2050 | 0.1821 | 0.175* | |
H29C | 1.2430 | 0.1310 | 0.1963 | 0.175* | |
C30 | 1.3477 (7) | 0.1233 (7) | 0.1226 (2) | 0.113 (3) | |
H30A | 1.4183 | 0.0969 | 0.1404 | 0.169* | |
H30B | 1.3515 | 0.1972 | 0.1226 | 0.169* | |
H30C | 1.3701 | 0.0981 | 0.0975 | 0.169* | |
C31 | 1.0959 (7) | 0.0523 (5) | 0.05546 (15) | 0.0710 (18) | |
H31A | 1.1688 | 0.0072 | 0.0661 | 0.107* | |
H31B | 1.1433 | 0.1051 | 0.0408 | 0.107* | |
H31C | 1.0312 | 0.0134 | 0.0393 | 0.107* | |
C32 | 1.0677 (6) | 0.2556 (4) | 0.08887 (15) | 0.0594 (15) | |
H32A | 0.9996 | 0.2977 | 0.0749 | 0.089* | |
H32B | 1.1571 | 0.2487 | 0.0746 | 0.089* | |
H32C | 1.0886 | 0.2873 | 0.1130 | 0.089* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0486 (4) | 0.0379 (3) | 0.0345 (3) | −0.0006 (3) | −0.0030 (3) | −0.0045 (3) |
Co2 | 0.0485 (4) | 0.0384 (4) | 0.0416 (3) | 0.0017 (3) | 0.0077 (3) | −0.0056 (4) |
P1 | 0.0515 (9) | 0.0613 (10) | 0.0494 (8) | −0.0030 (8) | 0.0009 (7) | 0.0001 (7) |
P2 | 0.0648 (10) | 0.0475 (8) | 0.0421 (8) | −0.0031 (7) | 0.0085 (7) | −0.0042 (6) |
P3 | 0.0701 (11) | 0.0459 (8) | 0.0452 (8) | −0.0033 (7) | −0.0051 (7) | −0.0054 (6) |
P4 | 0.0504 (9) | 0.0630 (10) | 0.0638 (9) | 0.0080 (8) | 0.0002 (8) | −0.0012 (8) |
O1 | 0.066 (3) | 0.0373 (19) | 0.056 (2) | 0.0014 (17) | −0.007 (2) | −0.0098 (17) |
O2 | 0.051 (2) | 0.040 (2) | 0.0390 (18) | 0.0048 (17) | −0.0110 (18) | −0.0013 (15) |
O3 | 0.113 (4) | 0.061 (3) | 0.059 (2) | 0.008 (3) | −0.041 (3) | −0.018 (2) |
O4 | 0.063 (3) | 0.0377 (19) | 0.054 (2) | 0.0001 (18) | 0.0046 (19) | −0.0051 (16) |
O5 | 0.049 (2) | 0.0346 (19) | 0.0438 (18) | −0.0014 (16) | 0.0115 (18) | −0.0026 (15) |
O6 | 0.082 (3) | 0.051 (2) | 0.058 (2) | 0.002 (2) | 0.028 (2) | −0.0091 (19) |
C1 | 0.058 (4) | 0.040 (3) | 0.054 (3) | 0.000 (3) | 0.014 (3) | 0.003 (3) |
C2 | 0.049 (3) | 0.036 (3) | 0.049 (3) | 0.004 (3) | 0.002 (3) | 0.009 (2) |
C3 | 0.051 (4) | 0.056 (4) | 0.077 (4) | 0.010 (3) | 0.007 (3) | 0.020 (3) |
C4 | 0.052 (4) | 0.085 (5) | 0.066 (4) | −0.003 (3) | −0.019 (3) | 0.033 (4) |
C5 | 0.072 (4) | 0.077 (5) | 0.040 (3) | −0.018 (3) | −0.018 (3) | 0.009 (3) |
C6 | 0.060 (4) | 0.051 (3) | 0.037 (3) | −0.002 (3) | −0.009 (3) | 0.004 (2) |
C7 | 0.040 (3) | 0.044 (3) | 0.033 (2) | −0.004 (3) | 0.003 (2) | 0.003 (2) |
C8 | 0.194 (9) | 0.087 (5) | 0.084 (5) | 0.020 (6) | −0.063 (6) | −0.034 (4) |
C9 | 0.096 (6) | 0.084 (5) | 0.142 (7) | −0.024 (5) | 0.038 (6) | 0.021 (5) |
C10 | 0.080 (5) | 0.181 (9) | 0.071 (4) | −0.036 (6) | 0.036 (4) | −0.031 (5) |
C11 | 0.047 (4) | 0.151 (7) | 0.108 (5) | 0.003 (5) | 0.005 (4) | 0.037 (6) |
C12 | 0.109 (6) | 0.140 (7) | 0.055 (4) | −0.017 (6) | 0.000 (4) | 0.024 (4) |
C13 | 0.132 (7) | 0.066 (5) | 0.119 (6) | −0.003 (4) | 0.067 (6) | −0.025 (4) |
C14 | 0.063 (4) | 0.068 (4) | 0.074 (4) | −0.014 (3) | 0.016 (3) | −0.011 (3) |
C15 | 0.081 (5) | 0.067 (4) | 0.047 (3) | −0.020 (3) | −0.015 (3) | −0.014 (3) |
C16 | 0.058 (4) | 0.059 (3) | 0.050 (3) | 0.006 (3) | −0.008 (3) | 0.002 (3) |
C17 | 0.065 (4) | 0.033 (3) | 0.063 (4) | 0.001 (3) | −0.006 (3) | 0.000 (3) |
C18 | 0.045 (3) | 0.038 (3) | 0.052 (3) | −0.004 (3) | −0.003 (3) | 0.009 (2) |
C19 | 0.071 (5) | 0.052 (4) | 0.074 (4) | −0.018 (3) | 0.004 (4) | 0.015 (3) |
C20 | 0.074 (5) | 0.084 (5) | 0.065 (4) | −0.014 (4) | 0.019 (4) | 0.020 (4) |
C21 | 0.058 (4) | 0.085 (5) | 0.042 (3) | 0.002 (3) | 0.010 (3) | 0.009 (3) |
C22 | 0.057 (4) | 0.056 (3) | 0.034 (3) | 0.003 (3) | 0.004 (3) | 0.000 (2) |
C23 | 0.041 (3) | 0.043 (3) | 0.037 (3) | −0.001 (2) | 0.002 (2) | 0.003 (2) |
C24 | 0.106 (6) | 0.082 (5) | 0.067 (4) | 0.013 (4) | 0.032 (4) | −0.022 (4) |
C25 | 0.135 (8) | 0.070 (5) | 0.123 (6) | −0.003 (5) | −0.072 (6) | −0.022 (4) |
C26 | 0.069 (4) | 0.077 (4) | 0.073 (4) | 0.007 (4) | −0.010 (4) | −0.010 (3) |
C27 | 0.123 (7) | 0.143 (7) | 0.050 (4) | −0.002 (6) | −0.004 (4) | 0.028 (4) |
C28 | 0.115 (7) | 0.071 (5) | 0.169 (8) | 0.015 (5) | −0.033 (6) | 0.027 (5) |
C29 | 0.100 (6) | 0.182 (9) | 0.069 (4) | 0.028 (6) | −0.027 (4) | −0.040 (5) |
C30 | 0.062 (4) | 0.151 (8) | 0.126 (6) | −0.009 (5) | 0.004 (5) | 0.026 (6) |
C31 | 0.082 (5) | 0.074 (4) | 0.057 (3) | 0.011 (4) | 0.015 (3) | −0.015 (3) |
C32 | 0.069 (4) | 0.049 (3) | 0.061 (3) | −0.008 (3) | 0.015 (3) | −0.005 (3) |
Geometric parameters (Å, º) top
Co1—C16 | 1.988 (5) | C11—H11C | 0.9600 |
Co1—C15 | 1.999 (5) | C12—H12A | 0.9600 |
Co1—O1 | 2.005 (4) | C12—H12B | 0.9600 |
Co1—O2 | 2.013 (3) | C12—H12C | 0.9600 |
Co1—P1 | 2.2104 (15) | C13—H13A | 0.9600 |
Co1—P2 | 2.2208 (16) | C13—H13B | 0.9600 |
Co2—C32 | 1.992 (5) | C13—H13C | 0.9600 |
Co2—C31 | 1.996 (5) | C14—H14A | 0.9600 |
Co2—O4 | 2.000 (4) | C14—H14B | 0.9600 |
Co2—O5 | 2.016 (3) | C14—H14C | 0.9600 |
Co2—P4 | 2.2151 (17) | C15—H15A | 0.9600 |
Co2—P3 | 2.2208 (16) | C15—H15B | 0.9600 |
P1—C11 | 1.799 (6) | C15—H15C | 0.9600 |
P1—C10 | 1.808 (6) | C16—H16A | 0.9600 |
P1—C9 | 1.821 (7) | C16—H16B | 0.9600 |
P2—C14 | 1.816 (6) | C16—H16C | 0.9600 |
P2—C13 | 1.817 (7) | C17—C18 | 1.414 (7) |
P2—C12 | 1.825 (6) | C17—H17 | 0.9300 |
P3—C26 | 1.813 (6) | C18—C19 | 1.430 (8) |
P3—C27 | 1.822 (6) | C18—C23 | 1.435 (7) |
P3—C25 | 1.825 (7) | C19—C20 | 1.344 (8) |
P4—C30 | 1.804 (6) | C19—H19 | 0.9300 |
P4—C28 | 1.811 (7) | C20—C21 | 1.403 (8) |
P4—C29 | 1.811 (6) | C20—H20 | 0.9300 |
O1—C1 | 1.239 (6) | C21—C22 | 1.367 (7) |
O2—C7 | 1.273 (5) | C21—H21 | 0.9300 |
O3—C6 | 1.365 (6) | C22—C23 | 1.451 (7) |
O3—C8 | 1.418 (7) | C24—H24A | 0.9600 |
O4—C17 | 1.232 (6) | C24—H24B | 0.9600 |
O5—C23 | 1.276 (5) | C24—H24C | 0.9600 |
O6—C22 | 1.365 (6) | C25—H25A | 0.9600 |
O6—C24 | 1.412 (6) | C25—H25B | 0.9600 |
C1—C2 | 1.421 (7) | C25—H25C | 0.9600 |
C1—H1 | 0.9300 | C26—H26A | 0.9600 |
C2—C3 | 1.414 (7) | C26—H26B | 0.9600 |
C2—C7 | 1.433 (7) | C26—H26C | 0.9600 |
C3—C4 | 1.341 (8) | C27—H27A | 0.9600 |
C3—H3 | 0.9300 | C27—H27B | 0.9600 |
C4—C5 | 1.404 (8) | C27—H27C | 0.9600 |
C4—H4 | 0.9300 | C28—H28A | 0.9600 |
C5—C6 | 1.355 (7) | C28—H28B | 0.9600 |
C5—H5 | 0.9300 | C28—H28C | 0.9600 |
C6—C7 | 1.447 (7) | C29—H29A | 0.9600 |
C8—H8A | 0.9600 | C29—H29B | 0.9600 |
C8—H8B | 0.9600 | C29—H29C | 0.9600 |
C8—H8C | 0.9600 | C30—H30A | 0.9600 |
C9—H9A | 0.9600 | C30—H30B | 0.9600 |
C9—H9B | 0.9600 | C30—H30C | 0.9600 |
C9—H9C | 0.9600 | C31—H31A | 0.9600 |
C10—H10A | 0.9600 | C31—H31B | 0.9600 |
C10—H10B | 0.9600 | C31—H31C | 0.9600 |
C10—H10C | 0.9600 | C32—H32A | 0.9600 |
C11—H11A | 0.9600 | C32—H32B | 0.9600 |
C11—H11B | 0.9600 | C32—H32C | 0.9600 |
C16—Co1—C15 | 94.0 (2) | P2—C12—H12A | 109.5 |
C16—Co1—O1 | 178.26 (18) | P2—C12—H12B | 109.5 |
C15—Co1—O1 | 87.6 (2) | H12A—C12—H12B | 109.5 |
C16—Co1—O2 | 88.14 (17) | P2—C12—H12C | 109.5 |
C15—Co1—O2 | 177.7 (2) | H12A—C12—H12C | 109.5 |
O1—Co1—O2 | 90.22 (14) | H12B—C12—H12C | 109.5 |
C16—Co1—P1 | 88.34 (16) | P2—C13—H13A | 109.5 |
C15—Co1—P1 | 87.93 (18) | P2—C13—H13B | 109.5 |
O1—Co1—P1 | 91.12 (12) | H13A—C13—H13B | 109.5 |
O2—Co1—P1 | 91.36 (11) | P2—C13—H13C | 109.5 |
C16—Co1—P2 | 88.85 (16) | H13A—C13—H13C | 109.5 |
C15—Co1—P2 | 88.53 (18) | H13B—C13—H13C | 109.5 |
O1—Co1—P2 | 91.80 (12) | P2—C14—H14A | 109.5 |
O2—Co1—P2 | 92.29 (10) | P2—C14—H14B | 109.5 |
P1—Co1—P2 | 175.32 (6) | H14A—C14—H14B | 109.5 |
C32—Co2—C31 | 93.3 (2) | P2—C14—H14C | 109.5 |
C32—Co2—O4 | 178.68 (19) | H14A—C14—H14C | 109.5 |
C31—Co2—O4 | 88.1 (2) | H14B—C14—H14C | 109.5 |
C32—Co2—O5 | 88.57 (18) | Co1—C15—H15A | 109.5 |
C31—Co2—O5 | 178.0 (2) | Co1—C15—H15B | 109.5 |
O4—Co2—O5 | 90.10 (13) | H15A—C15—H15B | 109.5 |
C32—Co2—P4 | 88.58 (18) | Co1—C15—H15C | 109.5 |
C31—Co2—P4 | 87.83 (19) | H15A—C15—H15C | 109.5 |
O4—Co2—P4 | 91.47 (11) | H15B—C15—H15C | 109.5 |
O5—Co2—P4 | 91.34 (10) | Co1—C16—H16A | 109.5 |
C32—Co2—P3 | 89.42 (17) | Co1—C16—H16B | 109.5 |
C31—Co2—P3 | 88.28 (19) | H16A—C16—H16B | 109.5 |
O4—Co2—P3 | 90.62 (11) | Co1—C16—H16C | 109.5 |
O5—Co2—P3 | 92.62 (10) | H16A—C16—H16C | 109.5 |
P4—Co2—P3 | 175.52 (6) | H16B—C16—H16C | 109.5 |
C11—P1—C10 | 102.4 (4) | O4—C17—C18 | 128.4 (5) |
C11—P1—C9 | 101.4 (4) | O4—C17—H17 | 115.8 |
C10—P1—C9 | 103.0 (4) | C18—C17—H17 | 115.8 |
C11—P1—Co1 | 118.0 (2) | C17—C18—C19 | 117.3 (5) |
C10—P1—Co1 | 114.5 (2) | C17—C18—C23 | 122.4 (5) |
C9—P1—Co1 | 115.4 (2) | C19—C18—C23 | 120.3 (5) |
C14—P2—C13 | 102.3 (3) | C20—C19—C18 | 121.5 (5) |
C14—P2—C12 | 102.3 (3) | C20—C19—H19 | 119.2 |
C13—P2—C12 | 101.5 (4) | C18—C19—H19 | 119.2 |
C14—P2—Co1 | 115.12 (19) | C19—C20—C21 | 119.9 (6) |
C13—P2—Co1 | 115.3 (2) | C19—C20—H20 | 120.0 |
C12—P2—Co1 | 118.1 (3) | C21—C20—H20 | 120.0 |
C26—P3—C27 | 102.8 (4) | C22—C21—C20 | 120.9 (6) |
C26—P3—C25 | 101.9 (3) | C22—C21—H21 | 119.5 |
C27—P3—C25 | 101.1 (4) | C20—C21—H21 | 119.5 |
C26—P3—Co2 | 115.7 (2) | O6—C22—C21 | 124.6 (5) |
C27—P3—Co2 | 117.7 (3) | O6—C22—C23 | 113.3 (4) |
C25—P3—Co2 | 115.3 (2) | C21—C22—C23 | 122.0 (5) |
C30—P4—C28 | 101.5 (4) | O5—C23—C18 | 125.1 (4) |
C30—P4—C29 | 101.8 (4) | O5—C23—C22 | 119.7 (4) |
C28—P4—C29 | 102.9 (4) | C18—C23—C22 | 115.2 (5) |
C30—P4—Co2 | 118.4 (3) | O6—C24—H24A | 109.5 |
C28—P4—Co2 | 115.0 (3) | O6—C24—H24B | 109.5 |
C29—P4—Co2 | 115.0 (2) | H24A—C24—H24B | 109.5 |
C1—O1—Co1 | 126.3 (3) | O6—C24—H24C | 109.5 |
C7—O2—Co1 | 127.3 (3) | H24A—C24—H24C | 109.5 |
C6—O3—C8 | 117.3 (5) | H24B—C24—H24C | 109.5 |
C17—O4—Co2 | 126.9 (3) | P3—C25—H25A | 109.5 |
C23—O5—Co2 | 127.1 (3) | P3—C25—H25B | 109.5 |
C22—O6—C24 | 117.7 (4) | H25A—C25—H25B | 109.5 |
O1—C1—C2 | 128.7 (5) | P3—C25—H25C | 109.5 |
O1—C1—H1 | 115.7 | H25A—C25—H25C | 109.5 |
C2—C1—H1 | 115.7 | H25B—C25—H25C | 109.5 |
C3—C2—C1 | 118.1 (5) | P3—C26—H26A | 109.5 |
C3—C2—C7 | 120.0 (5) | P3—C26—H26B | 109.5 |
C1—C2—C7 | 121.9 (5) | H26A—C26—H26B | 109.5 |
C4—C3—C2 | 122.5 (6) | P3—C26—H26C | 109.5 |
C4—C3—H3 | 118.8 | H26A—C26—H26C | 109.5 |
C2—C3—H3 | 118.8 | H26B—C26—H26C | 109.5 |
C3—C4—C5 | 118.9 (5) | P3—C27—H27A | 109.5 |
C3—C4—H4 | 120.5 | P3—C27—H27B | 109.5 |
C5—C4—H4 | 120.5 | H27A—C27—H27B | 109.5 |
C6—C5—C4 | 121.3 (5) | P3—C27—H27C | 109.5 |
C6—C5—H5 | 119.3 | H27A—C27—H27C | 109.5 |
C4—C5—H5 | 119.3 | H27B—C27—H27C | 109.5 |
C5—C6—O3 | 125.1 (5) | P4—C28—H28A | 109.5 |
C5—C6—C7 | 122.0 (5) | P4—C28—H28B | 109.5 |
O3—C6—C7 | 112.8 (4) | H28A—C28—H28B | 109.5 |
O2—C7—C2 | 125.5 (4) | P4—C28—H28C | 109.5 |
O2—C7—C6 | 119.3 (5) | H28A—C28—H28C | 109.5 |
C2—C7—C6 | 115.2 (5) | H28B—C28—H28C | 109.5 |
O3—C8—H8A | 109.5 | P4—C29—H29A | 109.5 |
O3—C8—H8B | 109.5 | P4—C29—H29B | 109.5 |
H8A—C8—H8B | 109.5 | H29A—C29—H29B | 109.5 |
O3—C8—H8C | 109.5 | P4—C29—H29C | 109.5 |
H8A—C8—H8C | 109.5 | H29A—C29—H29C | 109.5 |
H8B—C8—H8C | 109.5 | H29B—C29—H29C | 109.5 |
P1—C9—H9A | 109.5 | P4—C30—H30A | 109.5 |
P1—C9—H9B | 109.5 | P4—C30—H30B | 109.5 |
H9A—C9—H9B | 109.5 | H30A—C30—H30B | 109.5 |
P1—C9—H9C | 109.5 | P4—C30—H30C | 109.5 |
H9A—C9—H9C | 109.5 | H30A—C30—H30C | 109.5 |
H9B—C9—H9C | 109.5 | H30B—C30—H30C | 109.5 |
P1—C10—H10A | 109.5 | Co2—C31—H31A | 109.5 |
P1—C10—H10B | 109.5 | Co2—C31—H31B | 109.5 |
H10A—C10—H10B | 109.5 | H31A—C31—H31B | 109.5 |
P1—C10—H10C | 109.5 | Co2—C31—H31C | 109.5 |
H10A—C10—H10C | 109.5 | H31A—C31—H31C | 109.5 |
H10B—C10—H10C | 109.5 | H31B—C31—H31C | 109.5 |
P1—C11—H11A | 109.5 | Co2—C32—H32A | 109.5 |
P1—C11—H11B | 109.5 | Co2—C32—H32B | 109.5 |
H11A—C11—H11B | 109.5 | H32A—C32—H32B | 109.5 |
P1—C11—H11C | 109.5 | Co2—C32—H32C | 109.5 |
H11A—C11—H11C | 109.5 | H32A—C32—H32C | 109.5 |
H11B—C11—H11C | 109.5 | H32B—C32—H32C | 109.5 |
C16—Co1—P1—C11 | 43.3 (4) | O1—Co1—O2—C7 | 2.4 (4) |
C15—Co1—P1—C11 | −50.7 (4) | P1—Co1—O2—C7 | 93.5 (4) |
O1—Co1—P1—C11 | −138.3 (3) | P2—Co1—O2—C7 | −89.5 (4) |
O2—Co1—P1—C11 | 131.4 (3) | C31—Co2—O4—C17 | 179.1 (5) |
C16—Co1—P1—C10 | −77.3 (3) | O5—Co2—O4—C17 | −0.1 (4) |
C15—Co1—P1—C10 | −171.4 (4) | P4—Co2—O4—C17 | 91.3 (4) |
O1—Co1—P1—C10 | 101.0 (3) | P3—Co2—O4—C17 | −92.7 (4) |
O2—Co1—P1—C10 | 10.8 (3) | C32—Co2—O5—C23 | −179.8 (4) |
C16—Co1—P1—C9 | 163.4 (3) | O4—Co2—O5—C23 | 0.2 (4) |
C15—Co1—P1—C9 | 69.4 (4) | P4—Co2—O5—C23 | −91.2 (4) |
O1—Co1—P1—C9 | −18.2 (3) | P3—Co2—O5—C23 | 90.9 (4) |
O2—Co1—P1—C9 | −108.5 (3) | Co1—O1—C1—C2 | −0.7 (8) |
C16—Co1—P2—C14 | 73.5 (3) | O1—C1—C2—C3 | −177.2 (5) |
C15—Co1—P2—C14 | 167.5 (3) | O1—C1—C2—C7 | 3.8 (8) |
O1—Co1—P2—C14 | −104.9 (3) | C1—C2—C3—C4 | −178.4 (5) |
O2—Co1—P2—C14 | −14.6 (3) | C7—C2—C3—C4 | 0.7 (8) |
C16—Co1—P2—C13 | −167.7 (4) | C2—C3—C4—C5 | 1.2 (9) |
C15—Co1—P2—C13 | −73.7 (4) | C3—C4—C5—C6 | −1.5 (9) |
O1—Co1—P2—C13 | 13.9 (3) | C4—C5—C6—O3 | 179.0 (6) |
O2—Co1—P2—C13 | 104.2 (3) | C4—C5—C6—C7 | −0.2 (8) |
C16—Co1—P2—C12 | −47.6 (3) | C8—O3—C6—C5 | −7.1 (9) |
C15—Co1—P2—C12 | 46.4 (4) | C8—O3—C6—C7 | 172.1 (6) |
O1—Co1—P2—C12 | 134.0 (3) | Co1—O2—C7—C2 | −0.3 (7) |
O2—Co1—P2—C12 | −135.7 (3) | Co1—O2—C7—C6 | 179.6 (3) |
C32—Co2—P3—C26 | −77.3 (3) | C3—C2—C7—O2 | 177.8 (5) |
C31—Co2—P3—C26 | −170.6 (3) | C1—C2—C7—O2 | −3.2 (8) |
O4—Co2—P3—C26 | 101.4 (3) | C3—C2—C7—C6 | −2.1 (7) |
O5—Co2—P3—C26 | 11.2 (3) | C1—C2—C7—C6 | 176.9 (4) |
C32—Co2—P3—C27 | 44.7 (4) | C5—C6—C7—O2 | −178.1 (5) |
C31—Co2—P3—C27 | −48.6 (4) | O3—C6—C7—O2 | 2.7 (7) |
O4—Co2—P3—C27 | −136.6 (3) | C5—C6—C7—C2 | 1.9 (7) |
O5—Co2—P3—C27 | 133.3 (3) | O3—C6—C7—C2 | −177.3 (4) |
C32—Co2—P3—C25 | 164.0 (4) | Co2—O4—C17—C18 | 1.0 (8) |
C31—Co2—P3—C25 | 70.7 (4) | O4—C17—C18—C19 | 179.2 (5) |
O4—Co2—P3—C25 | −17.4 (4) | O4—C17—C18—C23 | −2.0 (9) |
O5—Co2—P3—C25 | −107.5 (3) | C17—C18—C19—C20 | 177.8 (6) |
C32—Co2—P4—C30 | −40.7 (4) | C23—C18—C19—C20 | −1.0 (9) |
C31—Co2—P4—C30 | 52.6 (4) | C18—C19—C20—C21 | 0.1 (10) |
O4—Co2—P4—C30 | 140.6 (4) | C19—C20—C21—C22 | −0.3 (10) |
O5—Co2—P4—C30 | −129.2 (3) | C24—O6—C22—C21 | 1.4 (8) |
C32—Co2—P4—C28 | −160.9 (4) | C24—O6—C22—C23 | −179.2 (5) |
C31—Co2—P4—C28 | −67.5 (4) | C20—C21—C22—O6 | −179.2 (6) |
O4—Co2—P4—C28 | 20.5 (4) | C20—C21—C22—C23 | 1.4 (8) |
O5—Co2—P4—C28 | 110.6 (3) | Co2—O5—C23—C18 | −1.3 (7) |
C32—Co2—P4—C29 | 79.8 (4) | Co2—O5—C23—C22 | 177.6 (3) |
C31—Co2—P4—C29 | 173.2 (4) | C17—C18—C23—O5 | 2.1 (8) |
O4—Co2—P4—C29 | −98.8 (3) | C19—C18—C23—O5 | −179.2 (5) |
O5—Co2—P4—C29 | −8.7 (3) | C17—C18—C23—C22 | −176.8 (5) |
C15—Co1—O1—C1 | 178.9 (4) | C19—C18—C23—C22 | 1.9 (7) |
O2—Co1—O1—C1 | −1.9 (4) | O6—C22—C23—O5 | −0.6 (7) |
P1—Co1—O1—C1 | −93.2 (4) | C21—C22—C23—O5 | 178.8 (5) |
P2—Co1—O1—C1 | 90.4 (4) | O6—C22—C23—C18 | 178.4 (4) |
C16—Co1—O2—C7 | −178.2 (4) | C21—C22—C23—C18 | −2.1 (7) |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register