metal-organic compounds
In the oxo-centered title compound, [CuFe2O(O2CCF3)6(C4H8O)2(H2O)], the central O atom is linked to three metal atoms, which are themselves each linked to four trifluoroacetate anions and are in a triangular configuration. Two of the metal atoms are each coordinated by a tetrahydrofuran molecule, whereas the third is coordinated by a water molecule. Two [CuFe2O(O2CCF3)6(C4H8O)2(H2O)] units are linked by a pair of hydrogen bonds across a center of inversion to afford a hydrogen-bonded dimer.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006762/cf6337sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006762/cf6337Isup2.hkl |
CCDC reference: 238680
Computing details top
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Aquabis(tetrahydrofuran)hexakis(trifluoroacetato)oxocopper(II)diiron(III) top
Crystal data top
[CuFe2O(C2F3O2)6(C4H8O)2(H2O)] | Z = 2 |
Mr = 1031.58 | F(000) = 1018 |
Triclinic, P1 | Dx = 1.899 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.1773 (6) Å | Cell parameters from 6402 reflections |
b = 12.8141 (8) Å | θ = 2.5–26.4° |
c = 16.377 (1) Å | µ = 1.54 mm−1 |
α = 96.216 (1)° | T = 163 K |
β = 105.780 (1)° | Prism, orange |
γ = 99.425 (1)° | 0.40 × 0.30 × 0.10 mm |
V = 1804.5 (2) Å3 |
Data collection top
Bruker P4/CCD area-detector diffractometer | 7279 independent reflections |
Radiation source: fine-focus sealed tube | 5780 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
φ and ω scans | θmax = 26.6°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −7→11 |
Tmin = 0.684, Tmax = 0.862 | k = −16→16 |
22910 measured reflections | l = −20→20 |
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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.109 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0557P)2 + 2.3114P] where P = (Fo2 + 2Fc2)/3 |
7279 reflections | (Δ/σ)max = 0.001 |
581 parameters | Δρmax = 0.66 e Å−3 |
105 restraints | Δρmin = −0.71 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.29045 (5) | 0.39136 (3) | 0.36389 (2) | 0.02979 (16) | 0.730 (2) |
Cu2 | 0.17596 (5) | 0.13010 (4) | 0.30051 (3) | 0.03231 (17) | 0.151 (9) |
Cu3 | 0.30451 (5) | 0.28385 (4) | 0.17520 (3) | 0.02951 (16) | 0.118 (9) |
Fe1 | 0.29045 (5) | 0.39136 (3) | 0.36389 (2) | 0.02979 (16) | 0.270 (2) |
Fe2 | 0.17596 (5) | 0.13010 (4) | 0.30051 (3) | 0.03231 (17) | 0.849 (9) |
Fe3 | 0.30451 (5) | 0.28385 (4) | 0.17520 (3) | 0.02951 (16) | 0.882 (9) |
F1 | 0.7963 (3) | 0.5605 (3) | 0.39318 (18) | 0.0930 (12) | |
F2 | 0.6754 (5) | 0.6182 (3) | 0.2832 (3) | 0.1226 (16) | |
F3 | 0.8018 (4) | 0.4958 (4) | 0.2702 (2) | 0.1269 (18) | |
F4 | 0.1293 (4) | 0.5714 (3) | 0.0714 (2) | 0.0894 (10) | |
F5 | −0.0404 (6) | 0.5464 (6) | 0.1319 (4) | 0.192 (3) | |
F6 | 0.1624 (10) | 0.6619 (4) | 0.1917 (3) | 0.221 (4) | |
F7 | 0.5897 (5) | 0.1248 (4) | 0.5431 (3) | 0.0905 (18) | 0.803 (9) |
F8 | 0.4019 (5) | 0.1165 (5) | 0.5906 (3) | 0.100 (2) | 0.803 (9) |
F9 | 0.5682 (8) | 0.2631 (3) | 0.6203 (3) | 0.112 (2) | 0.803 (9) |
F10 | −0.2677 (3) | 0.2722 (3) | 0.3360 (2) | 0.1044 (13) | |
F11 | −0.1987 (4) | 0.1763 (3) | 0.4289 (3) | 0.1007 (12) | |
F12 | −0.1370 (4) | 0.3471 (3) | 0.4626 (3) | 0.1115 (14) | |
F13 | 0.4879 (10) | −0.0297 (8) | 0.1146 (4) | 0.062 (3) | 0.438 (16) |
F14 | 0.4991 (19) | −0.0820 (10) | 0.2334 (10) | 0.102 (4) | 0.438 (16) |
F15 | 0.6624 (7) | 0.0542 (8) | 0.2189 (10) | 0.089 (4) | 0.438 (16) |
F16 | −0.1188 (3) | 0.0708 (2) | −0.03797 (14) | 0.0618 (7) | |
F17 | −0.2121 (3) | −0.0214 (2) | 0.04418 (18) | 0.0753 (8) | |
F18 | −0.2396 (3) | 0.1410 (3) | 0.0422 (2) | 0.0897 (11) | |
F7' | 0.6394 (10) | 0.2292 (15) | 0.5762 (10) | 0.082 (6) | 0.197 (9) |
F8' | 0.471 (3) | 0.0825 (8) | 0.5573 (11) | 0.129 (9) | 0.197 (9) |
F9' | 0.454 (2) | 0.2268 (16) | 0.6285 (6) | 0.087 (6) | 0.197 (9) |
F13' | 0.5412 (15) | 0.0022 (9) | 0.1256 (6) | 0.100 (3) | 0.562 (16) |
F14' | 0.4390 (9) | −0.1021 (4) | 0.1927 (7) | 0.079 (3) | 0.562 (16) |
F15' | 0.6317 (11) | 0.0100 (8) | 0.2641 (6) | 0.102 (4) | 0.562 (16) |
O1 | 0.5120 (3) | 0.4523 (2) | 0.36314 (15) | 0.0406 (6) | |
O2 | 0.5077 (3) | 0.3924 (2) | 0.22833 (15) | 0.0485 (7) | |
O3 | 0.2054 (4) | 0.4943 (3) | 0.27150 (18) | 0.0673 (9) | |
O4 | 0.1984 (3) | 0.4052 (2) | 0.14544 (17) | 0.0483 (7) | |
O5 | 0.4130 (3) | 0.3148 (2) | 0.47513 (17) | 0.0492 (7) | |
O6 | 0.3127 (3) | 0.1419 (2) | 0.42318 (17) | 0.0531 (7) | |
O7 | 0.0868 (3) | 0.3530 (2) | 0.38915 (19) | 0.0544 (7) | |
O8 | 0.0065 (3) | 0.1761 (2) | 0.34313 (19) | 0.0499 (7) | |
O9 | 0.3253 (3) | 0.05293 (19) | 0.25887 (18) | 0.0441 (6) | |
O10 | 0.4219 (3) | 0.1612 (2) | 0.17894 (16) | 0.0422 (6) | |
O11 | 0.0144 (3) | 0.0835 (2) | 0.18126 (17) | 0.0496 (7) | |
O12 | 0.1074 (3) | 0.1853 (2) | 0.09645 (15) | 0.0428 (6) | |
O13 | 0.0830 (3) | −0.02156 (19) | 0.32102 (16) | 0.0426 (6) | |
O14 | 0.3634 (3) | 0.2947 (2) | 0.06093 (14) | 0.0374 (5) | |
O15 | 0.2570 (2) | 0.26585 (16) | 0.27863 (13) | 0.0277 (5) | |
O1w | 0.3229 (3) | 0.5201 (2) | 0.45199 (16) | 0.0382 (6) | |
H1w1 | 0.313 (6) | 0.511 (4) | 0.5006 (17) | 0.083 (18)* | |
H1w2 | 0.394 (4) | 0.573 (2) | 0.457 (3) | 0.057 (14)* | |
C1 | 0.5637 (4) | 0.4487 (3) | 0.3007 (2) | 0.0376 (8) | |
C2 | 0.7150 (5) | 0.5296 (4) | 0.3124 (3) | 0.0637 (13) | |
C3 | 0.1776 (4) | 0.4801 (3) | 0.1938 (2) | 0.0439 (9) | |
C4 | 0.1071 (8) | 0.5661 (5) | 0.1459 (3) | 0.0824 (18) | |
C5 | 0.3965 (4) | 0.2184 (3) | 0.4788 (2) | 0.0358 (7) | |
C6 | 0.4908 (5) | 0.1842 (3) | 0.5605 (3) | 0.0546 (10) | |
C7 | −0.0036 (4) | 0.2656 (3) | 0.3759 (2) | 0.0387 (8) | |
C8 | −0.1525 (5) | 0.2665 (4) | 0.4020 (3) | 0.0579 (11) | |
C9 | 0.4096 (4) | 0.0801 (3) | 0.2135 (2) | 0.0338 (7) | |
C10 | 0.5133 (5) | 0.0005 (3) | 0.1977 (2) | 0.0503 (10) | |
C11 | 0.0089 (4) | 0.1186 (3) | 0.1128 (2) | 0.0355 (8) | |
C12 | −0.1429 (4) | 0.0764 (4) | 0.0391 (3) | 0.0496 (10) | |
C13 | 0.0315 (6) | −0.0424 (3) | 0.3954 (3) | 0.0603 (12) | |
H13a | −0.0337 | 0.0082 | 0.4072 | 0.072* | |
H13b | 0.1209 | −0.0358 | 0.4470 | 0.072* | |
C14 | −0.0601 (8) | −0.1552 (4) | 0.3707 (4) | 0.0851 (18) | |
H14a | −0.0477 | −0.1916 | 0.4218 | 0.102* | |
H14b | −0.1712 | −0.1556 | 0.3455 | 0.102* | |
C15 | −0.0018 (8) | −0.2076 (4) | 0.3099 (4) | 0.093 (2) | |
H15a | −0.0853 | −0.2620 | 0.2680 | 0.112* | |
H15b | 0.0807 | −0.2437 | 0.3388 | 0.112* | |
C16 | 0.0617 (7) | −0.1225 (3) | 0.2651 (3) | 0.0697 (15) | |
H16a | 0.1614 | −0.1340 | 0.2571 | 0.084* | |
H16b | −0.0118 | −0.1233 | 0.2080 | 0.084* | |
C17 | 0.2637 (5) | 0.3178 (4) | −0.0178 (2) | 0.0554 (11) | |
H17a | 0.2434 | 0.3911 | −0.0090 | 0.066* | |
H17b | 0.1638 | 0.2659 | −0.0370 | 0.066* | |
C18 | 0.3507 (7) | 0.3078 (7) | −0.0822 (3) | 0.097 (2) | |
H18a | 0.3109 | 0.2377 | −0.1205 | 0.116* | |
H18b | 0.3395 | 0.3654 | −0.1178 | 0.116* | |
C19 | 0.5122 (6) | 0.3171 (5) | −0.0337 (3) | 0.0761 (15) | |
H19a | 0.5681 | 0.3927 | −0.0217 | 0.091* | |
H19b | 0.5640 | 0.2733 | −0.0660 | 0.091* | |
C20 | 0.5078 (5) | 0.2770 (5) | 0.0470 (3) | 0.0624 (13) | |
H20a | 0.5110 | 0.1998 | 0.0418 | 0.075* | |
H20b | 0.5969 | 0.3167 | 0.0955 | 0.075* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0281 (2) | 0.0322 (2) | 0.0242 (2) | 0.00341 (17) | 0.00491 (16) | −0.00501 (16) |
Fe2 | 0.0349 (3) | 0.0322 (3) | 0.0299 (3) | 0.00408 (19) | 0.0136 (2) | −0.00125 (18) |
Fe3 | 0.0290 (3) | 0.0336 (3) | 0.0244 (2) | 0.00668 (19) | 0.00657 (18) | 0.00092 (17) |
Fe1 | 0.0281 (2) | 0.0322 (2) | 0.0242 (2) | 0.00341 (17) | 0.00491 (16) | −0.00501 (16) |
Cu2 | 0.0349 (3) | 0.0322 (3) | 0.0299 (3) | 0.00408 (19) | 0.0136 (2) | −0.00125 (18) |
Cu3 | 0.0290 (3) | 0.0336 (3) | 0.0244 (2) | 0.00668 (19) | 0.00657 (18) | 0.00092 (17) |
F1 | 0.0656 (18) | 0.123 (3) | 0.0525 (16) | −0.0523 (18) | −0.0004 (14) | 0.0061 (16) |
F2 | 0.120 (3) | 0.093 (3) | 0.130 (3) | −0.040 (2) | 0.017 (3) | 0.059 (2) |
F3 | 0.069 (2) | 0.189 (4) | 0.099 (3) | −0.054 (2) | 0.054 (2) | −0.032 (3) |
F4 | 0.131 (3) | 0.077 (2) | 0.085 (2) | 0.051 (2) | 0.045 (2) | 0.0413 (17) |
F5 | 0.137 (4) | 0.358 (9) | 0.210 (6) | 0.190 (5) | 0.116 (4) | 0.213 (6) |
F6 | 0.419 (11) | 0.094 (3) | 0.121 (4) | 0.146 (5) | −0.012 (5) | −0.011 (3) |
F7 | 0.077 (3) | 0.114 (4) | 0.086 (3) | 0.056 (3) | 0.010 (2) | 0.023 (2) |
F8 | 0.093 (3) | 0.145 (5) | 0.066 (3) | 0.015 (3) | 0.019 (2) | 0.064 (3) |
F9 | 0.153 (5) | 0.076 (3) | 0.056 (3) | 0.019 (3) | −0.043 (3) | −0.009 (2) |
F10 | 0.0463 (17) | 0.163 (4) | 0.104 (3) | 0.048 (2) | 0.0091 (17) | 0.015 (2) |
F11 | 0.091 (2) | 0.111 (3) | 0.141 (3) | 0.032 (2) | 0.088 (2) | 0.038 (2) |
F12 | 0.084 (2) | 0.122 (3) | 0.130 (3) | 0.011 (2) | 0.068 (2) | −0.052 (2) |
F13 | 0.052 (4) | 0.072 (5) | 0.052 (4) | 0.029 (4) | 0.004 (3) | −0.029 (4) |
F14 | 0.146 (9) | 0.112 (7) | 0.104 (7) | 0.084 (6) | 0.077 (6) | 0.062 (6) |
F15 | 0.034 (3) | 0.089 (6) | 0.124 (8) | 0.025 (3) | 0.005 (4) | −0.037 (5) |
F16 | 0.0482 (14) | 0.0895 (19) | 0.0357 (12) | 0.0088 (13) | 0.0026 (10) | −0.0082 (12) |
F17 | 0.0491 (15) | 0.086 (2) | 0.0657 (17) | −0.0229 (14) | 0.0075 (13) | −0.0154 (15) |
F18 | 0.0466 (15) | 0.119 (3) | 0.086 (2) | 0.0457 (17) | −0.0069 (14) | −0.0313 (18) |
F7' | 0.047 (7) | 0.115 (11) | 0.078 (9) | 0.018 (7) | 0.001 (6) | 0.034 (8) |
F8' | 0.147 (13) | 0.114 (12) | 0.122 (12) | 0.037 (9) | 0.020 (9) | 0.041 (9) |
F9' | 0.099 (10) | 0.118 (11) | 0.049 (7) | 0.030 (8) | 0.020 (7) | 0.020 (7) |
F13' | 0.138 (7) | 0.108 (6) | 0.113 (6) | 0.072 (6) | 0.097 (6) | 0.050 (5) |
F14' | 0.092 (4) | 0.044 (3) | 0.111 (6) | 0.030 (3) | 0.042 (4) | −0.007 (3) |
F15' | 0.075 (5) | 0.099 (5) | 0.112 (6) | 0.061 (4) | −0.023 (4) | −0.007 (4) |
O1 | 0.0380 (13) | 0.0404 (14) | 0.0379 (13) | −0.0029 (11) | 0.0137 (11) | −0.0074 (10) |
O2 | 0.0407 (14) | 0.0672 (18) | 0.0282 (13) | −0.0091 (13) | 0.0092 (11) | 0.0004 (12) |
O3 | 0.090 (2) | 0.070 (2) | 0.0395 (16) | 0.0449 (18) | 0.0044 (15) | −0.0093 (14) |
O4 | 0.0670 (18) | 0.0471 (15) | 0.0397 (14) | 0.0300 (14) | 0.0195 (13) | 0.0072 (12) |
O5 | 0.0555 (17) | 0.0353 (15) | 0.0441 (15) | 0.0072 (12) | −0.0006 (13) | −0.0053 (11) |
O6 | 0.0626 (18) | 0.0369 (14) | 0.0424 (15) | −0.0048 (13) | −0.0043 (13) | 0.0063 (12) |
O7 | 0.0388 (15) | 0.0532 (17) | 0.0629 (18) | 0.0028 (13) | 0.0179 (13) | −0.0227 (14) |
O8 | 0.0530 (16) | 0.0396 (14) | 0.0685 (18) | 0.0099 (12) | 0.0387 (15) | 0.0033 (13) |
O9 | 0.0492 (15) | 0.0328 (13) | 0.0589 (16) | 0.0096 (11) | 0.0301 (13) | 0.0050 (11) |
O10 | 0.0481 (15) | 0.0545 (16) | 0.0372 (13) | 0.0282 (12) | 0.0212 (12) | 0.0136 (12) |
O11 | 0.0429 (15) | 0.0573 (17) | 0.0397 (15) | −0.0063 (13) | 0.0084 (12) | 0.0047 (12) |
O12 | 0.0385 (14) | 0.0530 (16) | 0.0297 (12) | −0.0006 (12) | 0.0073 (10) | −0.0016 (11) |
O13 | 0.0542 (16) | 0.0330 (13) | 0.0403 (13) | −0.0035 (11) | 0.0246 (12) | −0.0036 (10) |
O14 | 0.0388 (13) | 0.0509 (15) | 0.0266 (11) | 0.0163 (11) | 0.0114 (10) | 0.0072 (10) |
O15 | 0.0275 (11) | 0.0281 (11) | 0.0245 (10) | 0.0031 (9) | 0.0071 (9) | −0.0029 (8) |
O1w | 0.0413 (14) | 0.0355 (14) | 0.0313 (13) | 0.0047 (11) | 0.0074 (11) | −0.0088 (10) |
C1 | 0.0370 (18) | 0.0382 (19) | 0.0329 (18) | −0.0007 (15) | 0.0065 (15) | 0.0085 (14) |
C2 | 0.058 (3) | 0.076 (3) | 0.043 (2) | −0.024 (2) | 0.013 (2) | 0.011 (2) |
C3 | 0.044 (2) | 0.043 (2) | 0.042 (2) | 0.0164 (17) | 0.0079 (17) | −0.0022 (16) |
C4 | 0.123 (5) | 0.079 (4) | 0.064 (3) | 0.072 (4) | 0.028 (3) | 0.010 (3) |
C5 | 0.0345 (18) | 0.0377 (19) | 0.0347 (18) | 0.0062 (15) | 0.0116 (15) | 0.0023 (14) |
C6 | 0.049 (2) | 0.066 (3) | 0.043 (2) | 0.009 (2) | 0.0051 (19) | 0.008 (2) |
C7 | 0.0326 (18) | 0.053 (2) | 0.0289 (17) | 0.0139 (17) | 0.0064 (14) | 0.0005 (15) |
C8 | 0.044 (2) | 0.073 (3) | 0.064 (3) | 0.022 (2) | 0.024 (2) | 0.004 (2) |
C9 | 0.0307 (17) | 0.0385 (18) | 0.0286 (16) | 0.0097 (14) | 0.0045 (13) | −0.0025 (14) |
C10 | 0.053 (2) | 0.057 (3) | 0.052 (2) | 0.030 (2) | 0.020 (2) | 0.015 (2) |
C11 | 0.0276 (16) | 0.0398 (19) | 0.0369 (18) | 0.0079 (14) | 0.0107 (14) | −0.0083 (15) |
C12 | 0.0328 (19) | 0.065 (3) | 0.044 (2) | 0.0092 (19) | 0.0079 (16) | −0.0111 (19) |
C13 | 0.089 (3) | 0.048 (2) | 0.052 (2) | 0.000 (2) | 0.042 (2) | 0.0082 (19) |
C14 | 0.117 (5) | 0.057 (3) | 0.090 (4) | −0.010 (3) | 0.060 (4) | 0.013 (3) |
C15 | 0.121 (5) | 0.046 (3) | 0.116 (5) | −0.024 (3) | 0.072 (4) | −0.006 (3) |
C16 | 0.096 (4) | 0.035 (2) | 0.078 (3) | −0.015 (2) | 0.052 (3) | −0.014 (2) |
C17 | 0.060 (3) | 0.077 (3) | 0.034 (2) | 0.026 (2) | 0.0121 (19) | 0.021 (2) |
C18 | 0.097 (4) | 0.172 (7) | 0.046 (3) | 0.058 (5) | 0.035 (3) | 0.046 (4) |
C19 | 0.081 (4) | 0.102 (4) | 0.071 (3) | 0.030 (3) | 0.051 (3) | 0.034 (3) |
C20 | 0.050 (2) | 0.104 (4) | 0.049 (2) | 0.032 (3) | 0.028 (2) | 0.023 (2) |
Geometric parameters (Å, º) top
Cu1—O1 | 2.059 (2) | O3—C3 | 1.215 (5) |
Cu1—O3 | 2.183 (3) | O4—C3 | 1.249 (4) |
Cu1—O5 | 2.276 (3) | O5—C5 | 1.230 (4) |
Cu1—O7 | 2.017 (3) | O6—C5 | 1.249 (4) |
Cu1—O15 | 1.936 (2) | O7—C7 | 1.240 (5) |
Cu1—O1w | 1.996 (2) | O8—C7 | 1.241 (4) |
Fe2—O6 | 2.033 (3) | O9—C9 | 1.245 (4) |
Fe2—O8 | 2.013 (3) | O10—C9 | 1.240 (4) |
Fe2—O9 | 2.032 (2) | O11—C11 | 1.244 (4) |
Fe2—O11 | 2.062 (3) | O12—C11 | 1.244 (4) |
Fe2—O13 | 2.091 (2) | O13—C13 | 1.456 (4) |
Fe2—O15 | 1.888 (2) | O13—C16 | 1.454 (5) |
Fe3—O2 | 2.044 (3) | O14—C17 | 1.455 (4) |
Fe3—O4 | 2.002 (3) | O14—C20 | 1.453 (5) |
Fe3—O10 | 2.042 (2) | O1w—H1w1 | 0.84 (1) |
Fe3—O12 | 2.040 (2) | O1w—H1w2 | 0.84 (1) |
Fe3—O14 | 2.096 (2) | C1—C2 | 1.543 (5) |
Fe3—O15 | 1.889 (2) | C3—C4 | 1.547 (6) |
F1—C2 | 1.310 (5) | C5—C6 | 1.534 (5) |
F2—C2 | 1.345 (6) | C7—C8 | 1.539 (5) |
F3—C2 | 1.283 (6) | C9—C10 | 1.552 (5) |
F4—C4 | 1.297 (6) | C11—C12 | 1.545 (5) |
F5—C4 | 1.286 (8) | C13—C14 | 1.499 (6) |
F6—C4 | 1.311 (7) | C13—H13a | 0.990 |
F7—C6 | 1.344 (5) | C13—H13b | 0.990 |
F8—C6 | 1.319 (5) | C14—C15 | 1.411 (8) |
F9—C6 | 1.287 (5) | C14—H14a | 0.990 |
F10—C8 | 1.308 (5) | C14—H14b | 0.990 |
F11—C8 | 1.327 (6) | C15—C16 | 1.505 (7) |
F12—C8 | 1.313 (5) | C15—H15a | 0.990 |
F13—C10 | 1.320 (7) | C15—H15b | 0.990 |
F14—C10 | 1.268 (8) | C16—H16a | 0.990 |
F15—C10 | 1.360 (7) | C16—H16b | 0.990 |
F16—C12 | 1.336 (5) | C17—C18 | 1.493 (6) |
F17—C12 | 1.332 (5) | C17—H17a | 0.990 |
F18—C12 | 1.316 (5) | C17—H17b | 0.990 |
F7'—C6 | 1.333 (9) | C18—C19 | 1.457 (8) |
F8'—C6 | 1.280 (9) | C18—H18a | 0.990 |
F9'—C6 | 1.338 (9) | C18—H18b | 0.990 |
F13'—C10 | 1.276 (7) | C19—C20 | 1.478 (6) |
F14'—C10 | 1.362 (6) | C19—H19a | 0.990 |
F15'—C10 | 1.290 (6) | C19—H19b | 0.990 |
O1—C1 | 1.239 (4) | C20—H20a | 0.990 |
O2—C1 | 1.245 (4) | C20—H20b | 0.990 |
O1—Cu1—O3 | 88.9 (1) | F8'—C6—F7' | 111.8 (11) |
O1—Cu1—O5 | 83.6 (1) | F8'—C6—F9' | 108.9 (11) |
O1—Cu1—O7 | 167.6 (1) | F7'—C6—F9' | 103.9 (10) |
O1—Cu1—O15 | 95.8 (1) | F9—C6—F7 | 108.2 (5) |
O1—Cu1—O1w | 84.8 (1) | F8—C6—F7 | 101.9 (4) |
O3—Cu1—O5 | 168.5 (1) | F8'—C6—C5 | 113.4 (7) |
O3—Cu1—O7 | 93.8 (1) | F9—C6—C5 | 113.9 (4) |
O3—Cu1—O15 | 95.4 (1) | F8—C6—C5 | 111.0 (3) |
O3—Cu1—O1w | 84.7 (1) | F7'—C6—C5 | 108.8 (6) |
O5—Cu1—O15 | 94.1 (1) | F9'—C6—C5 | 109.6 (6) |
O5—Cu1—O7 | 91.7 (1) | F7—C6—C5 | 111.2 (3) |
O5—Cu1—O1w | 85.9 (1) | O8—C7—O7 | 129.5 (3) |
O7—Cu1—O15 | 96.0 (1) | O8—C7—C8 | 114.2 (4) |
O7—Cu1—O1w | 83.4 (1) | O7—C7—C8 | 116.3 (3) |
O15—Cu1—O1w | 179.4 (1) | F10—C8—F12 | 108.0 (4) |
O6—Fe2—O8 | 91.0 (1) | F10—C8—F11 | 104.8 (4) |
O6—Fe2—O9 | 88.9 (1) | F12—C8—F11 | 108.2 (4) |
O6—Fe2—O11 | 166.5 (1) | F10—C8—C7 | 111.0 (4) |
O6—Fe2—O13 | 83.3 (1) | F12—C8—C7 | 112.6 (4) |
O6—Fe2—O15 | 98.3 (1) | F11—C8—C7 | 111.9 (4) |
O8—Fe2—O9 | 168.2 (1) | O10—C9—O9 | 129.3 (3) |
O8—Fe2—O11 | 87.1 (1) | O10—C9—C10 | 115.5 (3) |
O8—Fe2—O13 | 84.1 (1) | O9—C9—C10 | 115.2 (3) |
O8—Fe2—O15 | 96.2 (1) | F13'—C10—F15' | 116.2 (6) |
O9—Fe2—O15 | 95.5 (1) | F14—C10—F13 | 109.1 (7) |
O9—Fe2—O11 | 90.2 (1) | F14—C10—F15 | 112.5 (7) |
O9—Fe2—O13 | 84.2 (1) | F13'—C10—F14' | 104.3 (6) |
O11—Fe2—O13 | 83.3 (1) | F15'—C10—F14' | 101.9 (5) |
O11—Fe2—O15 | 95.2 (1) | F14—C10—C9 | 114.6 (5) |
O13—Fe2—O15 | 178.4 (1) | F13'—C10—C9 | 112.6 (4) |
O2—Fe3—O4 | 89.0 (1) | F15'—C10—C9 | 110.7 (4) |
O2—Fe3—O10 | 90.5 (1) | F13—C10—C9 | 110.7 (4) |
O2—Fe3—O12 | 166.9 (1) | F15—C10—C9 | 109.3 (4) |
O2—Fe3—O14 | 83.3 (1) | F14'—C10—C9 | 110.3 (4) |
O2—Fe3—O15 | 97.2 (1) | O12—C11—O11 | 128.7 (3) |
O4—Fe3—O10 | 166.9 (1) | O12—C11—C12 | 115.7 (3) |
O4—Fe3—O12 | 86.4 (1) | O11—C11—C12 | 115.6 (3) |
O4—Fe3—O14 | 84.8 (1) | F18—C12—F17 | 107.9 (3) |
O4—Fe3—O15 | 99.0 (1) | F18—C12—F16 | 108.4 (4) |
O10—Fe3—O14 | 82.2 (1) | F17—C12—F16 | 106.7 (3) |
O10—Fe3—O12 | 91.2 (1) | F18—C12—C11 | 109.4 (3) |
O10—Fe3—O15 | 94.1 (1) | F17—C12—C11 | 112.4 (4) |
O12—Fe3—O14 | 84.0 (1) | F16—C12—C11 | 111.8 (3) |
O12—Fe3—O15 | 95.7 (1) | O13—C13—C14 | 104.6 (3) |
O14—Fe3—O15 | 176.2 (1) | O13—C13—H13a | 110.8 |
C1—O1—Cu1 | 127.4 (2) | C14—C13—H13a | 110.8 |
C1—O2—Fe3 | 131.5 (2) | O13—C13—H13b | 110.8 |
C3—O3—Cu1 | 129.7 (3) | C14—C13—H13b | 110.8 |
C3—O4—Fe3 | 129.6 (3) | H13a—C13—H13b | 108.9 |
C5—O5—Cu1 | 126.4 (2) | C15—C14—C13 | 106.5 (4) |
C5—O6—Fe2 | 134.0 (2) | C15—C14—H14a | 110.4 |
C7—O7—Cu1 | 130.5 (2) | C13—C14—H14a | 110.4 |
C7—O8—Fe2 | 130.4 (2) | C15—C14—H14b | 110.4 |
C9—O9—Fe2 | 130.3 (2) | C13—C14—H14b | 110.4 |
C9—O10—Fe3 | 130.4 (2) | H14a—C14—H14b | 108.6 |
C11—O11—Fe2 | 129.9 (2) | C14—C15—C16 | 106.7 (4) |
C11—O12—Fe3 | 130.9 (2) | C14—C15—H15a | 110.4 |
C13—O13—C16 | 109.2 (3) | C16—C15—H15a | 110.4 |
C13—O13—Fe2 | 124.8 (2) | C14—C15—H15b | 110.4 |
C16—O13—Fe2 | 126.0 (2) | C16—C15—H15b | 110.4 |
C17—O14—C20 | 109.4 (3) | H15a—C15—H15b | 108.6 |
C17—O14—Fe3 | 125.2 (2) | O13—C16—C15 | 105.4 (4) |
C20—O14—Fe3 | 125.4 (2) | O13—C16—H16a | 110.7 |
Fe3—O15—Fe2 | 122.1 (1) | C15—C16—H16a | 110.7 |
Fe3—O15—Cu1 | 118.6 (1) | O13—C16—H16b | 110.7 |
Fe2—O15—Cu1 | 119.3 (1) | C15—C16—H16b | 110.7 |
Cu1—O1w—H1w1 | 119 (4) | H16a—C16—H16b | 108.8 |
Cu1—O1w—H1w2 | 120 (3) | O14—C17—C18 | 105.1 (4) |
H1w1—O1w—H1w2 | 111 (5) | O14—C17—H17a | 110.7 |
O1—C1—O2 | 129.3 (3) | C18—C17—H17a | 110.7 |
O1—C1—C2 | 115.5 (3) | O14—C17—H17b | 110.7 |
O2—C1—C2 | 115.1 (3) | C18—C17—H17b | 110.7 |
F3—C2—F1 | 108.9 (4) | H17a—C17—H17b | 108.8 |
F3—C2—F2 | 107.7 (4) | C19—C18—C17 | 106.7 (4) |
F1—C2—F2 | 106.0 (4) | C19—C18—H18a | 110.4 |
F3—C2—C1 | 113.6 (4) | C17—C18—H18a | 110.4 |
F1—C2—C1 | 113.0 (3) | C19—C18—H18b | 110.4 |
F2—C2—C1 | 107.2 (4) | C17—C18—H18b | 110.4 |
O3—C3—O4 | 129.4 (4) | H18a—C18—H18b | 108.6 |
O3—C3—C4 | 116.8 (4) | C18—C19—C20 | 105.0 (4) |
O4—C3—C4 | 113.8 (4) | C18—C19—H19a | 110.7 |
F5—C4—F4 | 106.0 (5) | C20—C19—H19a | 110.7 |
F5—C4—F6 | 107.8 (6) | C18—C19—H19b | 110.7 |
F4—C4—F6 | 106.8 (6) | C20—C19—H19b | 110.7 |
F5—C4—C3 | 109.8 (5) | H19a—C19—H19b | 108.8 |
F4—C4—C3 | 115.1 (4) | O14—C20—C19 | 105.9 (4) |
F6—C4—C3 | 111.1 (5) | O14—C20—H20a | 110.6 |
O5—C5—O6 | 128.3 (3) | C19—C20—H20a | 110.6 |
O5—C5—C6 | 117.7 (3) | O14—C20—H20b | 110.6 |
O6—C5—C6 | 114.0 (3) | C19—C20—H20b | 110.6 |
F9—C6—F8 | 109.9 (5) | H20a—C20—H20b | 108.7 |
O15—Cu1—O1—C1 | 35.9 (3) | O1—Cu1—O15—Fe3 | −49.09 (14) |
O1w—Cu1—O1—C1 | −144.2 (3) | O3—Cu1—O15—Fe3 | 40.36 (15) |
O7—Cu1—O1—C1 | −162.4 (5) | O5—Cu1—O15—Fe3 | −133.06 (13) |
O3—Cu1—O1—C1 | −59.4 (3) | O7—Cu1—O15—Fe2 | −44.45 (15) |
O5—Cu1—O1—C1 | 129.4 (3) | O1—Cu1—O15—Fe2 | 131.66 (13) |
O15—Fe3—O2—C1 | −15.7 (4) | O3—Cu1—O15—Fe2 | −138.89 (15) |
O4—Fe3—O2—C1 | 83.3 (4) | O5—Cu1—O15—Fe2 | 47.69 (14) |
O12—Fe3—O2—C1 | 152.7 (4) | Cu1—O1—C1—O2 | −14.9 (6) |
O10—Fe3—O2—C1 | −109.9 (4) | Cu1—O1—C1—C2 | 161.6 (3) |
O14—Fe3—O2—C1 | 168.1 (4) | Fe3—O2—C1—O1 | 2.4 (6) |
O15—Cu1—O3—C3 | −12.6 (4) | Fe3—O2—C1—C2 | −174.2 (3) |
O1w—Cu1—O3—C3 | 168.0 (4) | O1—C1—C2—F3 | 149.2 (4) |
O7—Cu1—O3—C3 | −109.0 (4) | O2—C1—C2—F3 | −33.8 (6) |
O1—Cu1—O3—C3 | 83.1 (4) | O1—C1—C2—F1 | 24.5 (6) |
O5—Cu1—O3—C3 | 132.6 (5) | O2—C1—C2—F1 | −158.5 (4) |
O15—Fe3—O4—C3 | 31.8 (4) | O1—C1—C2—F2 | −91.9 (4) |
O12—Fe3—O4—C3 | 127.1 (4) | O2—C1—C2—F2 | 85.2 (5) |
O10—Fe3—O4—C3 | −153.0 (5) | Cu1—O3—C3—O4 | −4.5 (7) |
O2—Fe3—O4—C3 | −65.2 (4) | Cu1—O3—C3—C4 | 175.8 (4) |
O14—Fe3—O4—C3 | −148.6 (4) | Fe3—O4—C3—O3 | −6.7 (7) |
O15—Cu1—O5—C5 | −25.9 (3) | Fe3—O4—C3—C4 | 173.0 (4) |
O1w—Cu1—O5—C5 | 153.5 (3) | O3—C3—C4—F5 | −84.2 (6) |
O7—Cu1—O5—C5 | 70.3 (3) | O4—C3—C4—F5 | 96.0 (6) |
O1—Cu1—O5—C5 | −121.2 (3) | O3—C3—C4—F4 | 156.4 (5) |
O3—Cu1—O5—C5 | −171.1 (5) | O4—C3—C4—F4 | −23.4 (7) |
O15—Fe2—O6—C5 | 17.0 (4) | O3—C3—C4—F6 | 34.9 (8) |
O8—Fe2—O6—C5 | −79.5 (4) | O4—C3—C4—F6 | −144.9 (6) |
O9—Fe2—O6—C5 | 112.3 (4) | Cu1—O5—C5—O6 | 1.3 (6) |
O11—Fe2—O6—C5 | −161.3 (4) | Cu1—O5—C5—C6 | −179.8 (2) |
O13—Fe2—O6—C5 | −163.4 (4) | Fe2—O6—C5—O5 | 4.6 (7) |
O15—Cu1—O7—C7 | 19.8 (4) | Fe2—O6—C5—C6 | −174.3 (3) |
O1w—Cu1—O7—C7 | −160.1 (4) | O5—C5—C6—F8' | −177.4 (14) |
O1—Cu1—O7—C7 | −141.9 (5) | O6—C5—C6—F8' | 1.6 (15) |
O3—Cu1—O7—C7 | 115.6 (4) | O5—C5—C6—F9 | 5.9 (7) |
O5—Cu1—O7—C7 | −74.5 (4) | O6—C5—C6—F9 | −175.1 (5) |
O15—Fe2—O8—C7 | −24.8 (4) | O5—C5—C6—F8 | 130.6 (5) |
O9—Fe2—O8—C7 | 163.0 (5) | O6—C5—C6—F8 | −50.4 (5) |
O6—Fe2—O8—C7 | 73.7 (3) | O5—C5—C6—F7' | −52.3 (11) |
O11—Fe2—O8—C7 | −119.7 (4) | O6—C5—C6—F7' | 126.7 (11) |
O13—Fe2—O8—C7 | 156.8 (4) | O5—C5—C6—F9' | 60.7 (11) |
O15—Fe2—O9—C9 | −17.0 (3) | O6—C5—C6—F9' | −120.3 (11) |
O8—Fe2—O9—C9 | 155.2 (5) | O5—C5—C6—F7 | −116.7 (4) |
O6—Fe2—O9—C9 | −115.2 (3) | O6—C5—C6—F7 | 62.3 (5) |
O11—Fe2—O9—C9 | 78.2 (3) | Fe2—O8—C7—O7 | 2.5 (6) |
O13—Fe2—O9—C9 | 161.4 (3) | Fe2—O8—C7—C8 | −178.7 (3) |
O15—Fe3—O10—C9 | 25.9 (3) | Cu1—O7—C7—O8 | 0.2 (6) |
O4—Fe3—O10—C9 | −149.4 (5) | Cu1—O7—C7—C8 | −178.6 (3) |
O12—Fe3—O10—C9 | −69.9 (3) | O8—C7—C8—F10 | −82.5 (5) |
O2—Fe3—O10—C9 | 123.1 (3) | O7—C7—C8—F10 | 96.5 (5) |
O14—Fe3—O10—C9 | −153.7 (3) | O8—C7—C8—F12 | 156.3 (4) |
O15—Fe2—O11—C11 | 19.5 (3) | O7—C7—C8—F12 | −24.7 (6) |
O8—Fe2—O11—C11 | 115.5 (3) | O8—C7—C8—F11 | 34.2 (5) |
O9—Fe2—O11—C11 | −76.0 (3) | O7—C7—C8—F11 | −146.8 (4) |
O6—Fe2—O11—C11 | −162.2 (5) | Fe3—O10—C9—O9 | −3.1 (6) |
O13—Fe2—O11—C11 | −160.1 (3) | Fe3—O10—C9—C10 | 176.4 (2) |
O15—Fe3—O12—C11 | −14.0 (3) | Fe2—O9—C9—O10 | −2.5 (6) |
O4—Fe3—O12—C11 | −112.7 (3) | Fe2—O9—C9—C10 | 178.0 (2) |
O10—Fe3—O12—C11 | 80.2 (3) | O10—C9—C10—F14 | −179.9 (10) |
O2—Fe3—O12—C11 | 177.6 (4) | O9—C9—C10—F14 | −0.3 (11) |
O14—Fe3—O12—C11 | 162.2 (3) | O10—C9—C10—F13' | −29.5 (9) |
O8—Fe2—O13—C13 | −42.0 (3) | O9—C9—C10—F13' | 150.1 (8) |
O9—Fe2—O13—C13 | 139.3 (3) | O10—C9—C10—F15' | 102.5 (8) |
O6—Fe2—O13—C13 | 49.7 (3) | O9—C9—C10—F15' | −77.9 (8) |
O11—Fe2—O13—C13 | −129.8 (3) | O10—C9—C10—F13 | −56.0 (7) |
O8—Fe2—O13—C16 | 139.1 (4) | O9—C9—C10—F13 | 123.6 (6) |
O9—Fe2—O13—C16 | −39.6 (4) | O10—C9—C10—F15 | 52.8 (9) |
O6—Fe2—O13—C16 | −129.2 (4) | O9—C9—C10—F15 | −127.6 (8) |
O11—Fe2—O13—C16 | 51.3 (4) | O10—C9—C10—F14' | −145.6 (6) |
O4—Fe3—O14—C17 | −37.7 (3) | O9—C9—C10—F14' | 34.1 (6) |
O12—Fe3—O14—C17 | 49.3 (3) | Fe3—O12—C11—O11 | −10.5 (6) |
O10—Fe3—O14—C17 | 141.3 (3) | Fe3—O12—C11—C12 | 167.3 (2) |
O2—Fe3—O14—C17 | −127.2 (3) | Fe2—O11—C11—O12 | 7.0 (6) |
O4—Fe3—O14—C20 | 144.4 (3) | Fe2—O11—C11—C12 | −170.8 (2) |
O12—Fe3—O14—C20 | −128.7 (3) | O12—C11—C12—F18 | −87.1 (4) |
O10—Fe3—O14—C20 | −36.6 (3) | O11—C11—C12—F18 | 91.0 (5) |
O2—Fe3—O14—C20 | 54.8 (3) | O12—C11—C12—F17 | 153.1 (3) |
O4—Fe3—O15—Fe2 | 131.27 (14) | O11—C11—C12—F17 | −28.8 (5) |
O12—Fe3—O15—Fe2 | 43.99 (15) | O12—C11—C12—F16 | 33.1 (5) |
O10—Fe3—O15—Fe2 | −47.64 (14) | O11—C11—C12—F16 | −148.8 (4) |
O2—Fe3—O15—Fe2 | −138.66 (14) | C16—O13—C13—C14 | −14.7 (6) |
O4—Fe3—O15—Cu1 | −47.96 (14) | Fe2—O13—C13—C14 | 166.3 (4) |
O12—Fe3—O15—Cu1 | −135.24 (13) | O13—C13—C14—C15 | 26.4 (7) |
O10—Fe3—O15—Cu1 | 133.13 (13) | C13—C14—C15—C16 | −27.6 (8) |
O2—Fe3—O15—Cu1 | 42.11 (14) | C13—O13—C16—C15 | −1.5 (6) |
O8—Fe2—O15—Fe3 | −133.34 (14) | Fe2—O13—C16—C15 | 177.5 (4) |
O9—Fe2—O15—Fe3 | 45.06 (15) | C14—C15—C16—O13 | 18.3 (7) |
O6—Fe2—O15—Fe3 | 134.74 (14) | C20—O14—C17—C18 | 2.9 (6) |
O11—Fe2—O15—Fe3 | −45.66 (15) | Fe3—O14—C17—C18 | −175.4 (4) |
O8—Fe2—O15—Cu1 | 45.89 (15) | O14—C17—C18—C19 | −19.4 (7) |
O9—Fe2—O15—Cu1 | −135.71 (13) | C17—C18—C19—C20 | 28.3 (7) |
O6—Fe2—O15—Cu1 | −46.04 (15) | C17—O14—C20—C19 | 14.4 (5) |
O11—Fe2—O15—Cu1 | 133.57 (13) | Fe3—O14—C20—C19 | −167.4 (3) |
O7—Cu1—O15—Fe3 | 134.80 (14) | C18—C19—C20—O14 | −26.2 (6) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O1i | 0.84 (1) | 2.32 (4) | 2.947 (3) | 132 (5) |
O1w—H1w2···O5i | 0.84 (1) | 2.05 (2) | 2.824 (4) | 153 (4) |
Symmetry code: (i) −x+1, −y+1, −z+1. |