metal-organic compounds
In the oxo-centered compound, [ZnFe2O(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 [ZnFe2O(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. The compound is isostructural with the CuIIFeIII2 analog.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006774/cf6338sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006774/cf6338Isup2.hkl |
CCDC reference: 238681
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)oxozinc(II)diiron(III) top
Crystal data top
[ZnFe2O(C2F3O2)6(C4H8O)2(H2O)] | Z = 2 |
Mr = 1033.41 | F(000) = 1020 |
Triclinic, P1 | Dx = 1.877 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.2200 (6) Å | Cell parameters from 6516 reflections |
b = 12.8671 (9) Å | θ = 2.5–26.4° |
c = 16.448 (1) Å | µ = 1.59 mm−1 |
α = 96.233 (1)° | T = 163 K |
β = 105.756 (1)° | Plate, red |
γ = 99.401 (1)° | 0.40 × 0.40 × 0.08 mm |
V = 1828.6 (2) Å3 |
Data collection top
Bruker P4/CCD area-detector diffractometer | 7257 independent reflections |
Radiation source: fine-focus sealed tube | 5760 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.036 |
φ and ω scans | θmax = 26.5°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→11 |
Tmin = 0.519, Tmax = 0.883 | k = −15→16 |
21898 measured reflections | l = −20→19 |
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)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.119 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0593P)2 + 2.3206P] where P = (Fo2 + 2Fc2)/3 |
7257 reflections | (Δ/σ)max = 0.001 |
581 parameters | Δρmax = 0.70 e Å−3 |
105 restraints | Δρmin = −0.67 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.29050 (5) | 0.39140 (3) | 0.36389 (3) | 0.03023 (17) | 0.662 (2) |
Fe2 | 0.17578 (6) | 0.13005 (4) | 0.30036 (3) | 0.03259 (19) | 0.809 (8) |
Fe3 | 0.30434 (5) | 0.28377 (4) | 0.17522 (3) | 0.02930 (18) | 0.854 (8) |
Fe1 | 0.29050 (5) | 0.39140 (3) | 0.36389 (3) | 0.03023 (17) | 0.338 (2) |
Zn2 | 0.17578 (6) | 0.13005 (4) | 0.30036 (3) | 0.03259 (19) | 0.191 (8) |
Zn3 | 0.30434 (5) | 0.28377 (4) | 0.17522 (3) | 0.02930 (18) | 0.146 (8) |
F1 | 0.7958 (4) | 0.5604 (3) | 0.39321 (18) | 0.0923 (12) | |
F2 | 0.6741 (5) | 0.6185 (3) | 0.2832 (3) | 0.1200 (17) | |
F3 | 0.8010 (4) | 0.4962 (4) | 0.2699 (3) | 0.1255 (19) | |
F4 | 0.1299 (5) | 0.5718 (3) | 0.0713 (2) | 0.0881 (10) | |
F5 | −0.0388 (6) | 0.5475 (7) | 0.1327 (4) | 0.195 (4) | |
F6 | 0.1646 (11) | 0.6627 (4) | 0.1916 (4) | 0.216 (4) | |
F7 | 0.5895 (5) | 0.1253 (4) | 0.5430 (3) | 0.0888 (18) | 0.808 (9) |
F8 | 0.4013 (5) | 0.1147 (5) | 0.5900 (3) | 0.098 (2) | 0.808 (9) |
F9 | 0.5654 (8) | 0.2632 (4) | 0.6207 (3) | 0.110 (3) | 0.808 (9) |
F10 | −0.2670 (3) | 0.2727 (4) | 0.3360 (2) | 0.1019 (13) | |
F11 | −0.1980 (4) | 0.1768 (3) | 0.4288 (3) | 0.0979 (12) | |
F12 | −0.1369 (4) | 0.3474 (3) | 0.4624 (3) | 0.1105 (15) | |
F13 | 0.4868 (11) | −0.0316 (9) | 0.1150 (5) | 0.062 (3) | 0.410 (16) |
F14 | 0.502 (2) | −0.0807 (11) | 0.2360 (10) | 0.101 (4) | 0.410 (16) |
F15 | 0.6606 (7) | 0.0543 (8) | 0.2171 (10) | 0.085 (4) | 0.410 (16) |
F16 | −0.1192 (3) | 0.0708 (2) | −0.03785 (15) | 0.0605 (7) | |
F17 | −0.2125 (3) | −0.0218 (3) | 0.04449 (19) | 0.0741 (9) | |
F18 | −0.2394 (3) | 0.1411 (3) | 0.0424 (2) | 0.0874 (11) | |
F7' | 0.6375 (10) | 0.2313 (15) | 0.5782 (10) | 0.075 (6) | 0.192 (9) |
F8' | 0.475 (3) | 0.0813 (8) | 0.5546 (11) | 0.143 (11) | 0.192 (9) |
F9' | 0.449 (2) | 0.2220 (18) | 0.6279 (7) | 0.092 (7) | 0.192 (9) |
F13' | 0.5371 (14) | −0.0002 (8) | 0.1244 (6) | 0.093 (3) | 0.590 (16) |
F14' | 0.4405 (9) | −0.1025 (4) | 0.1944 (7) | 0.078 (2) | 0.590 (16) |
F15' | 0.6343 (10) | 0.0116 (8) | 0.2631 (6) | 0.102 (4) | 0.590 (16) |
O1 | 0.5122 (3) | 0.4520 (2) | 0.36316 (16) | 0.0398 (6) | |
O2 | 0.5079 (3) | 0.3923 (2) | 0.22835 (16) | 0.0463 (7) | |
O3 | 0.2063 (4) | 0.4949 (3) | 0.2716 (2) | 0.0666 (10) | |
O4 | 0.1985 (4) | 0.4053 (2) | 0.14565 (17) | 0.0476 (7) | |
O5 | 0.4124 (3) | 0.3146 (2) | 0.47525 (18) | 0.0475 (7) | |
O6 | 0.3123 (4) | 0.1418 (2) | 0.42297 (18) | 0.0523 (8) | |
O7 | 0.0869 (3) | 0.3534 (2) | 0.3893 (2) | 0.0537 (8) | |
O8 | 0.0068 (3) | 0.1762 (2) | 0.3432 (2) | 0.0496 (7) | |
O9 | 0.3254 (3) | 0.0525 (2) | 0.25891 (19) | 0.0431 (6) | |
O10 | 0.4216 (3) | 0.1610 (2) | 0.17901 (16) | 0.0409 (6) | |
O11 | 0.0141 (3) | 0.0832 (2) | 0.18111 (18) | 0.0482 (7) | |
O12 | 0.1067 (3) | 0.1850 (2) | 0.09630 (16) | 0.0419 (6) | |
O13 | 0.0827 (3) | −0.0218 (2) | 0.32108 (17) | 0.0418 (6) | |
O14 | 0.3632 (3) | 0.2947 (2) | 0.06100 (15) | 0.0368 (6) | |
O15 | 0.2571 (2) | 0.26580 (18) | 0.27850 (13) | 0.0275 (5) | |
O1w | 0.3228 (3) | 0.5202 (2) | 0.45192 (16) | 0.0377 (6) | |
H1w1 | 0.311 (6) | 0.511 (5) | 0.5002 (18) | 0.075 (18)* | |
H1w2 | 0.400 (4) | 0.569 (3) | 0.460 (3) | 0.068 (16)* | |
C1 | 0.5633 (4) | 0.4486 (3) | 0.3006 (2) | 0.0361 (8) | |
C2 | 0.7151 (6) | 0.5298 (4) | 0.3128 (3) | 0.0632 (14) | |
C3 | 0.1781 (5) | 0.4804 (3) | 0.1937 (3) | 0.0421 (9) | |
C4 | 0.1082 (8) | 0.5668 (5) | 0.1457 (4) | 0.0811 (19) | |
C5 | 0.3957 (4) | 0.2185 (3) | 0.4786 (2) | 0.0363 (8) | |
C6 | 0.4901 (5) | 0.1836 (4) | 0.5607 (3) | 0.0544 (11) | |
C7 | −0.0036 (4) | 0.2657 (3) | 0.3755 (2) | 0.0365 (8) | |
C8 | −0.1523 (5) | 0.2670 (4) | 0.4017 (3) | 0.0555 (12) | |
C9 | 0.4092 (4) | 0.0796 (3) | 0.2135 (2) | 0.0333 (8) | |
C10 | 0.5131 (5) | 0.0004 (3) | 0.1976 (2) | 0.0484 (10) | |
C11 | 0.0081 (4) | 0.1185 (3) | 0.1127 (2) | 0.0343 (8) | |
C12 | −0.1433 (4) | 0.0765 (4) | 0.0389 (3) | 0.0483 (11) | |
C13 | 0.0313 (6) | −0.0432 (4) | 0.3952 (3) | 0.0575 (12) | |
H13a | −0.0326 | 0.0078 | 0.4076 | 0.069* | |
H13b | 0.1204 | −0.0373 | 0.4465 | 0.069* | |
C14 | −0.0617 (8) | −0.1554 (4) | 0.3706 (4) | 0.0828 (19) | |
H14a | −0.0512 | −0.1915 | 0.4215 | 0.099* | |
H14b | −0.1719 | −0.1552 | 0.3446 | 0.099* | |
C15 | −0.0015 (9) | −0.2083 (4) | 0.3104 (5) | 0.094 (2) | |
H15a | −0.0835 | −0.2633 | 0.2688 | 0.113* | |
H15b | 0.0814 | −0.2432 | 0.3400 | 0.113* | |
C16 | 0.0616 (7) | −0.1225 (3) | 0.2649 (4) | 0.0678 (15) | |
H16a | 0.1607 | −0.1337 | 0.2567 | 0.081* | |
H16b | −0.0120 | −0.1234 | 0.2083 | 0.081* | |
C17 | 0.2641 (6) | 0.3180 (4) | −0.0178 (3) | 0.0549 (12) | |
H17a | 0.2444 | 0.3911 | −0.0090 | 0.066* | |
H17b | 0.1645 | 0.2666 | −0.0368 | 0.066* | |
C18 | 0.3500 (8) | 0.3077 (7) | −0.0820 (3) | 0.095 (2) | |
H18a | 0.3107 | 0.2376 | −0.1198 | 0.114* | |
H18b | 0.3384 | 0.3647 | −0.1178 | 0.114* | |
C19 | 0.5121 (7) | 0.3175 (6) | −0.0335 (4) | 0.0780 (17) | |
H19a | 0.5671 | 0.3929 | −0.0211 | 0.094* | |
H19b | 0.5642 | 0.2745 | −0.0658 | 0.094* | |
C20 | 0.5074 (5) | 0.2762 (5) | 0.0472 (3) | 0.0615 (13) | |
H20a | 0.5095 | 0.1991 | 0.0413 | 0.074* | |
H20b | 0.5963 | 0.3149 | 0.0956 | 0.074* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0282 (2) | 0.0326 (3) | 0.0250 (2) | 0.00379 (17) | 0.00492 (17) | −0.00503 (17) |
Fe2 | 0.0353 (3) | 0.0321 (3) | 0.0302 (3) | 0.0044 (2) | 0.0132 (2) | −0.00121 (19) |
Fe3 | 0.0282 (3) | 0.0334 (3) | 0.0247 (3) | 0.00686 (19) | 0.00614 (18) | 0.00106 (19) |
Fe1 | 0.0282 (2) | 0.0326 (3) | 0.0250 (2) | 0.00379 (17) | 0.00492 (17) | −0.00503 (17) |
Zn2 | 0.0353 (3) | 0.0321 (3) | 0.0302 (3) | 0.0044 (2) | 0.0132 (2) | −0.00121 (19) |
Zn3 | 0.0282 (3) | 0.0334 (3) | 0.0247 (3) | 0.00686 (19) | 0.00614 (18) | 0.00106 (19) |
F1 | 0.0650 (19) | 0.121 (3) | 0.0518 (16) | −0.0527 (19) | −0.0012 (14) | 0.0039 (17) |
F2 | 0.114 (3) | 0.093 (3) | 0.130 (3) | −0.040 (2) | 0.017 (3) | 0.058 (3) |
F3 | 0.069 (2) | 0.182 (4) | 0.102 (3) | −0.056 (3) | 0.056 (2) | −0.032 (3) |
F4 | 0.127 (3) | 0.076 (2) | 0.087 (2) | 0.050 (2) | 0.044 (2) | 0.0423 (19) |
F5 | 0.136 (4) | 0.361 (10) | 0.221 (6) | 0.190 (6) | 0.121 (4) | 0.223 (7) |
F6 | 0.409 (12) | 0.087 (3) | 0.125 (4) | 0.139 (5) | −0.007 (5) | −0.010 (3) |
F7 | 0.075 (3) | 0.111 (4) | 0.085 (3) | 0.052 (3) | 0.010 (2) | 0.024 (3) |
F8 | 0.090 (3) | 0.142 (5) | 0.068 (3) | 0.012 (3) | 0.020 (2) | 0.066 (3) |
F9 | 0.151 (5) | 0.076 (3) | 0.054 (3) | 0.014 (3) | −0.040 (3) | −0.009 (2) |
F10 | 0.0413 (16) | 0.156 (4) | 0.106 (3) | 0.043 (2) | 0.0081 (17) | 0.012 (3) |
F11 | 0.089 (2) | 0.105 (3) | 0.141 (3) | 0.030 (2) | 0.088 (3) | 0.036 (2) |
F12 | 0.083 (2) | 0.120 (3) | 0.131 (3) | 0.011 (2) | 0.068 (2) | −0.050 (3) |
F13 | 0.052 (4) | 0.067 (5) | 0.055 (5) | 0.026 (4) | 0.003 (4) | −0.030 (4) |
F14 | 0.137 (9) | 0.112 (8) | 0.104 (8) | 0.076 (7) | 0.073 (7) | 0.057 (6) |
F15 | 0.033 (4) | 0.085 (6) | 0.122 (8) | 0.028 (4) | 0.009 (4) | −0.031 (5) |
F16 | 0.0455 (14) | 0.087 (2) | 0.0364 (12) | 0.0071 (13) | 0.0027 (10) | −0.0080 (13) |
F17 | 0.0471 (15) | 0.082 (2) | 0.0679 (18) | −0.0240 (15) | 0.0079 (13) | −0.0141 (15) |
F18 | 0.0454 (16) | 0.116 (3) | 0.084 (2) | 0.0443 (17) | −0.0065 (14) | −0.0312 (19) |
F7' | 0.039 (7) | 0.107 (11) | 0.073 (9) | 0.021 (7) | −0.005 (6) | 0.037 (8) |
F8' | 0.155 (15) | 0.134 (14) | 0.142 (14) | 0.042 (10) | 0.031 (10) | 0.043 (10) |
F9' | 0.103 (11) | 0.121 (12) | 0.057 (8) | 0.031 (9) | 0.024 (7) | 0.024 (8) |
F13' | 0.133 (7) | 0.097 (6) | 0.107 (6) | 0.063 (5) | 0.095 (5) | 0.044 (4) |
F14' | 0.094 (4) | 0.040 (3) | 0.112 (6) | 0.029 (3) | 0.047 (4) | −0.004 (3) |
F15' | 0.075 (5) | 0.095 (5) | 0.114 (6) | 0.060 (4) | −0.024 (4) | −0.007 (4) |
O1 | 0.0376 (14) | 0.0380 (14) | 0.0376 (14) | −0.0035 (11) | 0.0126 (11) | −0.0077 (11) |
O2 | 0.0387 (14) | 0.0634 (19) | 0.0283 (13) | −0.0090 (13) | 0.0098 (11) | 0.0001 (12) |
O3 | 0.089 (3) | 0.067 (2) | 0.0412 (17) | 0.0444 (19) | 0.0054 (16) | −0.0098 (15) |
O4 | 0.0673 (19) | 0.0464 (16) | 0.0390 (14) | 0.0293 (15) | 0.0213 (14) | 0.0081 (12) |
O5 | 0.0529 (17) | 0.0331 (16) | 0.0431 (15) | 0.0075 (13) | −0.0026 (13) | −0.0063 (12) |
O6 | 0.0629 (19) | 0.0350 (15) | 0.0420 (15) | −0.0039 (13) | −0.0048 (14) | 0.0074 (12) |
O7 | 0.0389 (15) | 0.0521 (18) | 0.0621 (19) | 0.0020 (14) | 0.0188 (14) | −0.0240 (15) |
O8 | 0.0527 (17) | 0.0382 (16) | 0.0692 (19) | 0.0084 (13) | 0.0388 (15) | 0.0039 (14) |
O9 | 0.0475 (16) | 0.0291 (13) | 0.0612 (17) | 0.0093 (12) | 0.0298 (14) | 0.0057 (12) |
O10 | 0.0482 (15) | 0.0511 (17) | 0.0363 (13) | 0.0263 (13) | 0.0215 (12) | 0.0140 (12) |
O11 | 0.0412 (15) | 0.0535 (18) | 0.0416 (15) | −0.0062 (13) | 0.0096 (12) | 0.0034 (13) |
O12 | 0.0384 (14) | 0.0520 (17) | 0.0287 (12) | −0.0006 (12) | 0.0082 (11) | −0.0022 (11) |
O13 | 0.0541 (16) | 0.0314 (14) | 0.0396 (14) | −0.0022 (12) | 0.0231 (13) | −0.0028 (11) |
O14 | 0.0367 (13) | 0.0510 (16) | 0.0263 (12) | 0.0166 (12) | 0.0103 (10) | 0.0069 (11) |
O15 | 0.0275 (11) | 0.0289 (12) | 0.0232 (11) | 0.0027 (9) | 0.0073 (9) | −0.0041 (9) |
O1w | 0.0407 (15) | 0.0355 (15) | 0.0295 (13) | 0.0045 (12) | 0.0063 (11) | −0.0105 (11) |
C1 | 0.0319 (18) | 0.038 (2) | 0.0336 (18) | −0.0013 (15) | 0.0055 (15) | 0.0096 (16) |
C2 | 0.056 (3) | 0.074 (3) | 0.044 (2) | −0.027 (3) | 0.013 (2) | 0.012 (2) |
C3 | 0.043 (2) | 0.041 (2) | 0.040 (2) | 0.0162 (17) | 0.0076 (17) | −0.0010 (17) |
C4 | 0.123 (5) | 0.071 (4) | 0.068 (3) | 0.067 (4) | 0.033 (4) | 0.009 (3) |
C5 | 0.0370 (19) | 0.040 (2) | 0.0312 (18) | 0.0074 (16) | 0.0108 (15) | 0.0018 (16) |
C6 | 0.048 (2) | 0.069 (3) | 0.040 (2) | 0.010 (2) | 0.0028 (19) | 0.008 (2) |
C7 | 0.0293 (17) | 0.050 (2) | 0.0277 (17) | 0.0126 (17) | 0.0049 (14) | −0.0003 (16) |
C8 | 0.043 (2) | 0.065 (3) | 0.064 (3) | 0.017 (2) | 0.025 (2) | 0.002 (2) |
C9 | 0.0301 (17) | 0.038 (2) | 0.0277 (16) | 0.0095 (15) | 0.0044 (14) | −0.0043 (15) |
C10 | 0.051 (2) | 0.054 (3) | 0.053 (2) | 0.030 (2) | 0.021 (2) | 0.015 (2) |
C11 | 0.0254 (16) | 0.039 (2) | 0.0371 (19) | 0.0077 (15) | 0.0118 (14) | −0.0067 (16) |
C12 | 0.0311 (19) | 0.065 (3) | 0.043 (2) | 0.0099 (19) | 0.0076 (17) | −0.011 (2) |
C13 | 0.085 (3) | 0.043 (2) | 0.051 (3) | 0.000 (2) | 0.040 (3) | 0.009 (2) |
C14 | 0.108 (5) | 0.057 (3) | 0.091 (4) | −0.011 (3) | 0.057 (4) | 0.014 (3) |
C15 | 0.128 (6) | 0.045 (3) | 0.113 (5) | −0.025 (3) | 0.073 (5) | −0.007 (3) |
C16 | 0.093 (4) | 0.034 (2) | 0.075 (3) | −0.018 (2) | 0.050 (3) | −0.017 (2) |
C17 | 0.058 (3) | 0.079 (3) | 0.032 (2) | 0.025 (2) | 0.0107 (19) | 0.022 (2) |
C18 | 0.093 (5) | 0.170 (7) | 0.046 (3) | 0.055 (5) | 0.031 (3) | 0.047 (4) |
C19 | 0.083 (4) | 0.102 (5) | 0.078 (4) | 0.031 (3) | 0.055 (3) | 0.039 (3) |
C20 | 0.047 (2) | 0.103 (4) | 0.050 (3) | 0.027 (3) | 0.028 (2) | 0.021 (3) |
Geometric parameters (Å, º) top
Zn1—O1 | 2.069 (3) | O3—C3 | 1.223 (5) |
Zn1—O3 | 2.195 (3) | O4—C3 | 1.252 (5) |
Zn1—O5 | 2.287 (3) | O5—C5 | 1.229 (5) |
Zn1—O7 | 2.027 (3) | O6—C5 | 1.255 (5) |
Zn1—O15 | 1.946 (2) | O7—C7 | 1.247 (5) |
Zn1—O1w | 2.003 (2) | O8—C7 | 1.244 (5) |
Fe2—O6 | 2.041 (3) | O9—C9 | 1.248 (4) |
Fe2—O8 | 2.021 (3) | O10—C9 | 1.248 (5) |
Fe2—O9 | 2.044 (3) | O11—C11 | 1.249 (5) |
Fe2—O11 | 2.072 (3) | O12—C11 | 1.250 (4) |
Fe2—O13 | 2.104 (3) | O13—C13 | 1.460 (5) |
Fe2—O15 | 1.897 (2) | O13—C16 | 1.459 (5) |
Fe3—O2 | 2.056 (3) | O14—C17 | 1.461 (5) |
Fe3—O4 | 2.010 (3) | O14—C20 | 1.460 (5) |
Fe3—O10 | 2.052 (3) | O1w—H1w1 | 0.845 (11) |
Fe3—O12 | 2.054 (3) | O1w—H1w2 | 0.843 (11) |
Fe3—O14 | 2.105 (2) | C1—C2 | 1.554 (5) |
Fe3—O15 | 1.893 (2) | C3—C4 | 1.557 (7) |
F1—C2 | 1.310 (5) | C5—C6 | 1.551 (6) |
F2—C2 | 1.358 (7) | C7—C8 | 1.547 (5) |
F3—C2 | 1.289 (7) | C9—C10 | 1.556 (5) |
F4—C4 | 1.299 (7) | C11—C12 | 1.551 (5) |
F5—C4 | 1.291 (9) | C13—C14 | 1.505 (7) |
F6—C4 | 1.319 (8) | C13—H13a | 0.990 |
F7—C6 | 1.345 (5) | C13—H13b | 0.990 |
F8—C6 | 1.326 (5) | C14—C15 | 1.425 (8) |
F9—C6 | 1.296 (5) | C14—H14a | 0.990 |
F10—C8 | 1.308 (6) | C14—H14b | 0.990 |
F11—C8 | 1.334 (6) | C15—C16 | 1.523 (7) |
F12—C8 | 1.318 (6) | C15—H15a | 0.990 |
F13—C10 | 1.321 (7) | C15—H15b | 0.990 |
F14—C10 | 1.280 (8) | C16—H16a | 0.990 |
F15—C10 | 1.356 (7) | C16—H16b | 0.990 |
F16—C12 | 1.337 (5) | C17—C18 | 1.490 (7) |
F17—C12 | 1.344 (6) | C17—H17a | 0.990 |
F18—C12 | 1.318 (5) | C17—H17b | 0.990 |
F7'—C6 | 1.336 (9) | C18—C19 | 1.468 (8) |
F8'—C6 | 1.291 (9) | C18—H18a | 0.990 |
F9'—C6 | 1.332 (9) | C18—H18b | 0.990 |
F13'—C10 | 1.282 (7) | C19—C20 | 1.491 (7) |
F14'—C10 | 1.371 (6) | C19—H19a | 0.990 |
F15'—C10 | 1.300 (6) | C19—H19b | 0.990 |
O1—C1 | 1.243 (4) | C20—H20a | 0.990 |
O2—C1 | 1.248 (4) | C20—H20b | 0.990 |
O1—Zn1—O3 | 88.8 (1) | F8'—C6—F7' | 111.1 (12) |
O1—Zn1—O5 | 83.7 (1) | F9'—C6—F7' | 103.9 (11) |
O1—Zn1—O7 | 167.6 (1) | F9—C6—F7 | 108.9 (5) |
O1—Zn1—O15 | 95.7 (1) | F8—C6—F7 | 101.8 (5) |
O1—Zn1—O1w | 84.9 (1) | F8'—C6—C5 | 112.8 (7) |
O3—Zn1—O5 | 168.4 (1) | F9—C6—C5 | 113.2 (4) |
O3—Zn1—O7 | 94.0 (2) | F8—C6—C5 | 111.2 (4) |
O3—Zn1—O15 | 95.5 (1) | F9'—C6—C5 | 109.9 (6) |
O3—Zn1—O1w | 84.6 (1) | F7'—C6—C5 | 108.8 (6) |
O5—Zn1—O7 | 91.6 (1) | F7—C6—C5 | 110.9 (4) |
O5—Zn1—O15 | 94.2 (1) | O8—C7—O7 | 129.8 (3) |
O5—Zn1—O1w | 85.9 (1) | O8—C7—C8 | 114.3 (4) |
O7—Zn1—O15 | 96.1 (1) | O7—C7—C8 | 115.9 (4) |
O7—Zn1—O1w | 83.3 (1) | F10—C8—F12 | 108.1 (4) |
O15—Zn1—O1w | 179.4 (1) | F10—C8—F11 | 105.0 (4) |
O6—Fe2—O8 | 90.9 (1) | F12—C8—F11 | 108.0 (4) |
O6—Fe2—O9 | 88.8 (1) | F10—C8—C7 | 111.0 (4) |
O6—Fe2—O11 | 166.4 (1) | F12—C8—C7 | 112.8 (4) |
O6—Fe2—O13 | 83.2 (1) | F11—C8—C7 | 111.6 (4) |
O6—Fe2—O15 | 98.3 (1) | O10—C9—O9 | 129.4 (3) |
O8—Fe2—O9 | 168.1 (1) | O10—C9—C10 | 115.3 (3) |
O8—Fe2—O11 | 87.2 (1) | O9—C9—C10 | 115.3 (3) |
O8—Fe2—O13 | 84.1 (1) | F13'—C10—F14 | 125.1 (7) |
O8—Fe2—O15 | 96.3 (1) | F13'—C10—F15' | 116.2 (6) |
O9—Fe2—O11 | 90.3 (1) | F14—C10—F13 | 109.8 (8) |
O9—Fe2—O13 | 84.1 (1) | F14—C10—F15 | 111.9 (7) |
O9—Fe2—O15 | 95.5 (1) | F13'—C10—F14' | 103.7 (6) |
O11—Fe2—O15 | 95.3 (1) | F15'—C10—F14' | 102.0 (6) |
O11—Fe2—O13 | 83.2 (1) | F13'—C10—C9 | 112.7 (4) |
O13—Fe2—O15 | 178.5 (1) | F14—C10—C9 | 114.3 (5) |
O2—Fe3—O4 | 89.0 (1) | F15'—C10—C9 | 111.1 (4) |
O2—Fe3—O10 | 90.5 (1) | F13—C10—C9 | 111.2 (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 | 128.6 (3) |
O4—Fe3—O10 | 167.0 (1) | O12—C11—C12 | 115.5 (4) |
O4—Fe3—O12 | 86.5 (1) | O11—C11—C12 | 115.9 (3) |
O4—Fe3—O14 | 84.8 (1) | F18—C12—F16 | 108.6 (4) |
O4—Fe3—O15 | 99.0 (1) | F18—C12—F17 | 108.0 (4) |
O10—Fe3—O12 | 91.2 (1) | F16—C12—F17 | 106.9 (3) |
O10—Fe3—O14 | 82.3 (1) | F18—C12—C11 | 109.2 (3) |
O10—Fe3—O15 | 94.0 (1) | F16—C12—C11 | 112.0 (3) |
O12—Fe3—O14 | 84.0 (1) | F17—C12—C11 | 112.0 (4) |
O12—Fe3—O15 | 95.7 (1) | O13—C13—C14 | 105.0 (4) |
O14—Fe3—O15 | 176.2 (1) | O13—C13—H13a | 110.7 |
C1—O1—Zn1 | 127.2 (2) | C14—C13—H13a | 110.7 |
C1—O2—Fe3 | 131.3 (2) | O13—C13—H13b | 110.7 |
C3—O3—Zn1 | 129.5 (3) | C14—C13—H13b | 110.7 |
C3—O4—Fe3 | 129.9 (3) | H13a—C13—H13b | 108.8 |
C5—O5—Zn1 | 126.2 (2) | C15—C14—C13 | 105.9 (4) |
C5—O6—Fe2 | 133.8 (3) | C15—C14—H14a | 110.6 |
C7—O7—Zn1 | 130.1 (2) | C13—C14—H14a | 110.6 |
C7—O8—Fe2 | 130.4 (3) | C15—C14—H14b | 110.6 |
C9—O9—Fe2 | 130.0 (3) | C13—C14—H14b | 110.6 |
C9—O10—Fe3 | 130.4 (2) | H14a—C14—H14b | 108.7 |
C11—O11—Fe2 | 129.9 (2) | C14—C15—C16 | 106.3 (5) |
C11—O12—Fe3 | 130.9 (2) | C14—C15—H15a | 110.5 |
C13—O13—C16 | 109.1 (3) | C16—C15—H15a | 110.5 |
C13—O13—Fe2 | 125.1 (2) | C14—C15—H15b | 110.5 |
C16—O13—Fe2 | 125.8 (2) | C16—C15—H15b | 110.5 |
C17—O14—C20 | 109.3 (3) | H15a—C15—H15b | 108.7 |
C17—O14—Fe3 | 125.4 (2) | O13—C16—C15 | 105.2 (4) |
C20—O14—Fe3 | 125.2 (2) | O13—C16—H16a | 110.7 |
Zn1—O15—Fe2 | 119.3 (1) | C15—C16—H16a | 110.7 |
Zn1—O15—Fe3 | 118.6 (1) | O13—C16—H16b | 110.7 |
Fe2—O15—Fe3 | 122.1 (1) | C15—C16—H16b | 110.7 |
Zn1—O1w—H1w1 | 119 (4) | H16a—C16—H16b | 108.8 |
Zn1—O1w—H1w2 | 119 (4) | O14—C17—C18 | 105.5 (4) |
H1w1—O1w—H1w2 | 108 (5) | O14—C17—H17a | 110.6 |
O2—C1—O1 | 129.6 (3) | C18—C17—H17a | 110.6 |
O2—C1—C2 | 115.2 (3) | O14—C17—H17b | 110.6 |
O1—C1—C2 | 115.1 (3) | C18—C17—H17b | 110.6 |
F3—C2—F1 | 109.5 (5) | H17a—C17—H17b | 108.8 |
F3—C2—F2 | 107.5 (4) | C19—C18—C17 | 106.5 (4) |
F1—C2—F2 | 106.3 (5) | C19—C18—H18a | 110.4 |
F3—C2—C1 | 113.3 (4) | C17—C18—H18a | 110.4 |
F1—C2—C1 | 113.1 (3) | C19—C18—H18b | 110.4 |
F2—C2—C1 | 106.7 (4) | C17—C18—H18b | 110.4 |
O3—C3—O4 | 129.2 (4) | H18a—C18—H18b | 108.6 |
O3—C3—C4 | 116.7 (4) | C18—C19—C20 | 104.8 (4) |
O4—C3—C4 | 114.0 (4) | C18—C19—H19a | 110.8 |
F5—C4—F4 | 106.4 (6) | C20—C19—H19a | 110.8 |
F5—C4—F6 | 107.8 (6) | C18—C19—H19b | 110.8 |
F4—C4—F6 | 106.8 (7) | C20—C19—H19b | 110.8 |
F5—C4—C3 | 109.3 (6) | H19a—C19—H19b | 108.9 |
F4—C4—C3 | 115.2 (4) | O14—C20—C19 | 105.4 (4) |
F6—C4—C3 | 111.0 (5) | O14—C20—H20a | 110.7 |
O5—C5—O6 | 128.7 (4) | C19—C20—H20a | 110.7 |
O5—C5—C6 | 117.7 (3) | O14—C20—H20b | 110.7 |
O6—C5—C6 | 113.6 (3) | C19—C20—H20b | 110.7 |
F9—C6—F8 | 110.2 (5) | H20a—C20—H20b | 108.8 |
F8'—C6—F9' | 109.9 (12) | ||
O15—Zn1—O1—C1 | 36.3 (3) | O1—Zn1—O15—Fe3 | −49.27 (14) |
O1w—Zn1—O1—C1 | −143.7 (3) | O3—Zn1—O15—Fe3 | 40.09 (16) |
O7—Zn1—O1—C1 | −162.2 (6) | O5—Zn1—O15—Fe3 | −133.30 (14) |
O3—Zn1—O1—C1 | −59.1 (3) | O7—Zn1—O15—Fe2 | −44.40 (16) |
O5—Zn1—O1—C1 | 129.9 (3) | O1—Zn1—O15—Fe2 | 131.66 (14) |
O15—Fe3—O2—C1 | −15.9 (4) | O3—Zn1—O15—Fe2 | −138.98 (15) |
O4—Fe3—O2—C1 | 83.0 (4) | O5—Zn1—O15—Fe2 | 47.63 (14) |
O10—Fe3—O2—C1 | −110.0 (4) | Fe3—O2—C1—O1 | 3.0 (7) |
O12—Fe3—O2—C1 | 152.6 (5) | Fe3—O2—C1—C2 | −174.1 (3) |
O14—Fe3—O2—C1 | 167.9 (4) | Zn1—O1—C1—O2 | −15.6 (6) |
O15—Zn1—O3—C3 | −12.1 (4) | Zn1—O1—C1—C2 | 161.4 (3) |
O1w—Zn1—O3—C3 | 168.5 (4) | O2—C1—C2—F3 | −32.9 (6) |
O7—Zn1—O3—C3 | −108.6 (4) | O1—C1—C2—F3 | 149.6 (5) |
O1—Zn1—O3—C3 | 83.5 (4) | O2—C1—C2—F1 | −158.3 (5) |
O5—Zn1—O3—C3 | 133.3 (5) | O1—C1—C2—F1 | 24.2 (7) |
O15—Fe3—O4—C3 | 32.1 (4) | O2—C1—C2—F2 | 85.2 (5) |
O10—Fe3—O4—C3 | −152.4 (5) | O1—C1—C2—F2 | −92.3 (5) |
O12—Fe3—O4—C3 | 127.4 (4) | Zn1—O3—C3—O4 | −4.8 (8) |
O2—Fe3—O4—C3 | −65.0 (4) | Zn1—O3—C3—C4 | 175.7 (4) |
O14—Fe3—O4—C3 | −148.3 (4) | Fe3—O4—C3—O3 | −6.8 (7) |
O15—Zn1—O5—C5 | −25.7 (3) | Fe3—O4—C3—C4 | 172.7 (4) |
O1w—Zn1—O5—C5 | 153.7 (3) | O3—C3—C4—F5 | −84.0 (7) |
O7—Zn1—O5—C5 | 70.5 (3) | O4—C3—C4—F5 | 96.5 (6) |
O1—Zn1—O5—C5 | −121.0 (3) | O3—C3—C4—F4 | 156.3 (5) |
O3—Zn1—O5—C5 | −171.1 (5) | O4—C3—C4—F4 | −23.2 (8) |
O15—Fe2—O6—C5 | 17.2 (4) | O3—C3—C4—F6 | 34.9 (9) |
O8—Fe2—O6—C5 | −79.3 (4) | O4—C3—C4—F6 | −144.7 (6) |
O9—Fe2—O6—C5 | 112.6 (4) | Zn1—O5—C5—O6 | 1.2 (6) |
O11—Fe2—O6—C5 | −161.1 (5) | Zn1—O5—C5—C6 | −179.9 (2) |
O13—Fe2—O6—C5 | −163.2 (4) | Fe2—O6—C5—O5 | 4.5 (7) |
O15—Zn1—O7—C7 | 19.5 (4) | Fe2—O6—C5—C6 | −174.5 (3) |
O1w—Zn1—O7—C7 | −160.5 (4) | O5—C5—C6—F8' | −173.9 (15) |
O1—Zn1—O7—C7 | −141.9 (5) | O6—C5—C6—F8' | 5.2 (16) |
O3—Zn1—O7—C7 | 115.4 (4) | O5—C5—C6—F9 | 6.7 (7) |
O5—Zn1—O7—C7 | −74.8 (4) | O6—C5—C6—F9 | −174.3 (5) |
O15—Fe2—O8—C7 | −24.2 (4) | O5—C5—C6—F8 | 131.3 (5) |
O6—Fe2—O8—C7 | 74.2 (4) | O6—C5—C6—F8 | −49.6 (6) |
O9—Fe2—O8—C7 | 162.5 (5) | O5—C5—C6—F9' | 63.0 (12) |
O11—Fe2—O8—C7 | −119.2 (4) | O6—C5—C6—F9' | −118.0 (12) |
O13—Fe2—O8—C7 | 157.3 (4) | O5—C5—C6—F7' | −50.2 (11) |
O15—Fe2—O9—C9 | −17.2 (3) | O6—C5—C6—F7' | 128.9 (11) |
O8—Fe2—O9—C9 | 156.2 (5) | O5—C5—C6—F7 | −116.1 (5) |
O6—Fe2—O9—C9 | −115.4 (3) | O6—C5—C6—F7 | 63.0 (5) |
O11—Fe2—O9—C9 | 78.1 (3) | Fe2—O8—C7—O7 | 1.4 (7) |
O13—Fe2—O9—C9 | 161.3 (3) | Fe2—O8—C7—C8 | −178.9 (3) |
O15—Fe3—O10—C9 | 26.0 (3) | Zn1—O7—C7—O8 | 1.1 (7) |
O4—Fe3—O10—C9 | −149.5 (5) | Zn1—O7—C7—C8 | −178.5 (3) |
O12—Fe3—O10—C9 | −69.8 (3) | O8—C7—C8—F10 | −82.8 (5) |
O2—Fe3—O10—C9 | 123.2 (3) | O7—C7—C8—F10 | 96.8 (5) |
O14—Fe3—O10—C9 | −153.6 (3) | O8—C7—C8—F12 | 155.7 (4) |
O15—Fe2—O11—C11 | 19.0 (4) | O7—C7—C8—F12 | −24.6 (6) |
O8—Fe2—O11—C11 | 115.1 (4) | O8—C7—C8—F11 | 33.9 (6) |
O6—Fe2—O11—C11 | −162.6 (5) | O7—C7—C8—F11 | −146.4 (4) |
O9—Fe2—O11—C11 | −76.5 (3) | Fe3—O10—C9—O9 | −3.4 (6) |
O13—Fe2—O11—C11 | −160.5 (4) | Fe3—O10—C9—C10 | 176.5 (2) |
O15—Fe3—O12—C11 | −13.8 (3) | Fe2—O9—C9—O10 | −2.1 (6) |
O4—Fe3—O12—C11 | −112.5 (3) | Fe2—O9—C9—C10 | 178.0 (2) |
O10—Fe3—O12—C11 | 80.4 (3) | O10—C9—C10—F13' | −31.7 (8) |
O2—Fe3—O12—C11 | 177.7 (5) | O9—C9—C10—F13' | 148.2 (8) |
O14—Fe3—O12—C11 | 162.4 (3) | O10—C9—C10—F14 | 177.8 (11) |
O8—Fe2—O13—C13 | −42.0 (4) | O9—C9—C10—F14 | −2.3 (11) |
O6—Fe2—O13—C13 | 49.6 (4) | O10—C9—C10—F15' | 100.6 (8) |
O9—Fe2—O13—C13 | 139.1 (4) | O9—C9—C10—F15' | −79.5 (8) |
O11—Fe2—O13—C13 | −129.9 (4) | O10—C9—C10—F13 | −57.3 (7) |
O8—Fe2—O13—C16 | 139.1 (4) | O9—C9—C10—F13 | 122.6 (7) |
O6—Fe2—O13—C16 | −129.3 (4) | O10—C9—C10—F15 | 51.5 (9) |
O9—Fe2—O13—C16 | −39.8 (4) | O9—C9—C10—F15 | −128.6 (8) |
O11—Fe2—O13—C16 | 51.2 (4) | O10—C9—C10—F14' | −147.0 (6) |
O4—Fe3—O14—C17 | −37.6 (3) | O9—C9—C10—F14' | 32.9 (7) |
O10—Fe3—O14—C17 | 141.4 (3) | Fe3—O12—C11—O11 | −11.1 (6) |
O12—Fe3—O14—C17 | 49.4 (3) | Fe3—O12—C11—C12 | 167.3 (3) |
O2—Fe3—O14—C17 | −127.2 (3) | Fe2—O11—C11—O12 | 7.7 (6) |
O4—Fe3—O14—C20 | 144.8 (4) | Fe2—O11—C11—C12 | −170.7 (3) |
O10—Fe3—O14—C20 | −36.2 (4) | O12—C11—C12—F18 | −87.4 (4) |
O12—Fe3—O14—C20 | −128.2 (4) | O11—C11—C12—F18 | 91.2 (5) |
O2—Fe3—O14—C20 | 55.2 (4) | O12—C11—C12—F16 | 32.9 (5) |
O4—Fe3—O15—Fe2 | 131.19 (15) | O11—C11—C12—F16 | −148.5 (4) |
O10—Fe3—O15—Fe2 | −47.78 (15) | O12—C11—C12—F17 | 153.1 (3) |
O12—Fe3—O15—Fe2 | 43.87 (15) | O11—C11—C12—F17 | −28.3 (5) |
O2—Fe3—O15—Fe2 | −138.73 (15) | C16—O13—C13—C14 | −15.3 (6) |
O4—Fe3—O15—Zn1 | −47.85 (15) | Fe2—O13—C13—C14 | 165.7 (4) |
O10—Fe3—O15—Zn1 | 133.18 (14) | O13—C13—C14—C15 | 27.6 (7) |
O12—Fe3—O15—Zn1 | −135.17 (14) | C13—C14—C15—C16 | −28.8 (8) |
O2—Fe3—O15—Zn1 | 42.22 (15) | C13—O13—C16—C15 | −1.8 (6) |
O8—Fe2—O15—Fe3 | −133.32 (15) | Fe2—O13—C16—C15 | 177.2 (4) |
O6—Fe2—O15—Fe3 | 134.88 (15) | C14—C15—C16—O13 | 19.3 (8) |
O9—Fe2—O15—Fe3 | 45.31 (15) | C20—O14—C17—C18 | 2.8 (6) |
O11—Fe2—O15—Fe3 | −45.52 (16) | Fe3—O14—C17—C18 | −175.2 (4) |
O8—Fe2—O15—Zn1 | 45.71 (16) | O14—C17—C18—C19 | −19.9 (7) |
O6—Fe2—O15—Zn1 | −46.08 (16) | C17—C18—C19—C20 | 29.1 (8) |
O9—Fe2—O15—Zn1 | −135.66 (14) | C17—O14—C20—C19 | 15.0 (6) |
O11—Fe2—O15—Zn1 | 133.51 (14) | Fe3—O14—C20—C19 | −167.0 (4) |
O7—Zn1—O15—Fe3 | 134.67 (15) | C18—C19—C20—O14 | −27.1 (7) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O1i | 0.85 (1) | 2.34 (4) | 2.961 (4) | 131 (5) |
O1w—H1w2···O5i | 0.84 (1) | 2.04 (2) | 2.843 (4) | 159 (5) |
Symmetry code: (i) −x+1, −y+1, −z+1. |