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metal-organic compounds
The two aqua(1,10-phenanthroline)iron(III) parts of the title compound, [Fe2O(SO4)2(C12H8N2)2(H2O)2]·4H2O, are linked through one oxo and two sulfate bridges. Both metal centres show octahedral coordination, in which the three O atoms that are involved in bridging occupy the fac sites. Hydrogen bonds link adjacent dinuclear complexes into a three-dimensional network.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027292/bt2141sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027292/bt2141Isup2.hkl |
CCDC reference: 618138
Key indicators
- Single-crystal X-ray study
- T = 291 K
- Mean (C-C) = 0.004 Å
- R factor = 0.036
- wR factor = 0.100
- Data-to-parameter ratio = 14.7
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT482_ALERT_4_C Small D-H..A Angle Rep for O5W .. O6W .. 97.00 Deg. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.860(10) ...... 3.00 su-Ra O3W -H3W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H4W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H4W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O5W -H5W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.87(4), Rep 0.870(10) ...... 4.00 su-Ra O5W -H5W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H6W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H6W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.860(10) ...... 3.00 su-Ra O3W -H5# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H7# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H8# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O5W -H9# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.87(4), Rep 0.870(10) ...... 4.00 su-Ra O5W -H10# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H11# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H12# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.02(3), Rep 2.020(10) ...... 3.00 su-Ra H1# -O3W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.96(3), Rep 1.950(10) ...... 3.00 su-Ra H5# -O3 1.555 2.766 PLAT736_ALERT_1_C H...A Calc 1.96(4), Rep 1.960(10) ...... 4.00 su-Ra H7# -O7 1.555 1.455 PLAT736_ALERT_1_C H...A Calc 2.14(3), Rep 2.140(10) ...... 3.00 su-Ra H11# -O7 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 25 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 21 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; 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.
Crystal data top
[Fe2O(SO4)2(C12H8N2)2(H2O)2]·4H2O | Z = 2 |
Mr = 788.32 | F(000) = 808 |
Triclinic, P1 | Dx = 1.734 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.7682 (7) Å | Cell parameters from 4782 reflections |
b = 12.253 (1) Å | θ = 2.4–27.5° |
c = 14.736 (1) Å | µ = 1.18 mm−1 |
α = 103.289 (1)° | T = 291 K |
β = 100.135 (1)° | Block, red |
γ = 93.053 (1)° | 0.26 × 0.22 × 0.18 mm |
V = 1509.5 (2) Å3 |
Data collection top
Bruker APEX-II area-detector diffractometer | 6747 independent reflections |
Radiation source: fine-focus sealed tube | 5205 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 27.5°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→11 |
Tmin = 0.749, Tmax = 0.816 | k = −15→15 |
12825 measured reflections | l = −19→18 |
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)] = 0.036 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.100 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0509P)2 + 0.7248P] where P = (Fo2 + 2Fc2)/3 |
6747 reflections | (Δ/σ)max = 0.001 |
460 parameters | Δρmax = 0.72 e Å−3 |
18 restraints | Δρmin = −0.68 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.77132 (4) | 0.76355 (3) | 0.62638 (2) | 0.0241 (1) | |
Fe2 | 0.77184 (4) | 0.71018 (3) | 0.82635 (2) | 0.0234 (1) | |
S1 | 0.96636 (8) | 0.56765 (6) | 0.67470 (5) | 0.0277 (2) | |
S2 | 0.98295 (7) | 0.92532 (5) | 0.81898 (5) | 0.0274 (2) | |
O1 | 0.9092 (2) | 0.6386 (2) | 0.6080 (1) | 0.0302 (4) | |
O2 | 0.9411 (2) | 0.6213 (2) | 0.7715 (1) | 0.0314 (4) | |
O3 | 1.1336 (2) | 0.5626 (2) | 0.6795 (2) | 0.0496 (6) | |
O4 | 0.8800 (3) | 0.4570 (2) | 0.6407 (2) | 0.0478 (6) | |
O5 | 0.9565 (2) | 0.8640 (2) | 0.7167 (1) | 0.0300 (4) | |
O6 | 0.9185 (2) | 0.8512 (2) | 0.8731 (1) | 0.0337 (4) | |
O8 | 0.9069 (3) | 1.0280 (2) | 0.8295 (2) | 0.0456 (5) | |
O7 | 1.1513 (2) | 0.9466 (2) | 0.8538 (2) | 0.0458 (5) | |
O9 | 0.6745 (2) | 0.7304 (2) | 0.7148 (1) | 0.0284 (4) | |
O1W | 0.5925 (2) | 0.6577 (2) | 0.5157 (1) | 0.0352 (4) | |
O2W | 0.6078 (2) | 0.7888 (2) | 0.8965 (2) | 0.0397 (5) | |
O3W | 0.6906 (2) | 0.4378 (2) | 0.4626 (2) | 0.0468 (6) | |
O4W | 0.3276 (3) | 0.7716 (3) | 0.7873 (3) | 0.094 (1) | |
O5W | 0.6096 (4) | 0.8765 (3) | 1.0957 (3) | 0.106 (1) | |
O6W | 1.3122 (3) | 0.9426 (4) | 1.0481 (2) | 0.101 (1) | |
N1 | 0.6727 (3) | 0.9200 (2) | 0.6200 (2) | 0.0299 (5) | |
N2 | 0.8390 (2) | 0.8058 (2) | 0.5015 (2) | 0.0261 (5) | |
N3 | 0.6369 (2) | 0.5548 (2) | 0.8195 (2) | 0.0278 (5) | |
N4 | 0.8627 (2) | 0.6687 (2) | 0.9609 (2) | 0.0259 (5) | |
C1 | 0.7149 (3) | 0.9701 (2) | 0.5531 (2) | 0.0297 (6) | |
C2 | 0.5997 (3) | 0.9781 (3) | 0.6835 (2) | 0.0408 (7) | |
C3 | 0.5644 (4) | 1.0884 (3) | 0.6848 (3) | 0.0485 (8) | |
C4 | 0.6034 (4) | 1.1381 (3) | 0.6171 (3) | 0.0485 (8) | |
C5 | 0.6787 (3) | 1.0793 (2) | 0.5473 (2) | 0.0382 (7) | |
C6 | 0.7210 (4) | 1.1219 (3) | 0.4713 (3) | 0.0463 (8) | |
C7 | 0.7939 (4) | 1.0602 (3) | 0.4067 (3) | 0.0460 (8) | |
C8 | 0.8348 (3) | 0.9498 (2) | 0.4123 (2) | 0.0350 (6) | |
C9 | 0.9135 (4) | 0.8817 (3) | 0.3489 (2) | 0.0419 (7) | |
C10 | 0.9525 (4) | 0.7799 (3) | 0.3630 (2) | 0.0406 (7) | |
C11 | 0.9150 (3) | 0.7445 (2) | 0.4407 (2) | 0.0325 (6) | |
C12 | 0.7978 (3) | 0.9065 (2) | 0.4872 (2) | 0.0275 (5) | |
C13 | 0.6699 (3) | 0.5121 (2) | 0.8969 (2) | 0.0260 (5) | |
C14 | 0.5228 (3) | 0.5017 (3) | 0.7485 (2) | 0.0401 (7) | |
C15 | 0.4360 (4) | 0.4044 (3) | 0.7523 (2) | 0.0454 (8) | |
C16 | 0.4691 (3) | 0.3599 (2) | 0.8290 (2) | 0.0399 (7) | |
C17 | 0.5903 (3) | 0.4131 (2) | 0.9055 (2) | 0.0322 (6) | |
C18 | 0.6356 (4) | 0.3746 (2) | 0.9902 (2) | 0.0402 (7) | |
C19 | 0.7516 (4) | 0.4303 (2) | 1.0604 (2) | 0.0390 (7) | |
C20 | 0.8328 (3) | 0.5322 (2) | 1.0548 (2) | 0.0305 (6) | |
C21 | 0.9532 (4) | 0.5968 (2) | 1.1266 (2) | 0.0381 (7) | |
C22 | 1.0227 (4) | 0.6935 (3) | 1.1148 (2) | 0.0405 (7) | |
C23 | 0.9735 (3) | 0.7272 (2) | 1.0309 (2) | 0.0342 (6) | |
C24 | 0.7923 (3) | 0.5725 (2) | 0.9733 (2) | 0.0258 (5) | |
H1W1 | 0.631 (3) | 0.597 (2) | 0.493 (2) | 0.042* | |
H1W2 | 0.505 (2) | 0.640 (2) | 0.529 (2) | 0.042* | |
H2W1 | 0.518 (2) | 0.790 (3) | 0.865 (2) | 0.048* | |
H2W2 | 0.619 (3) | 0.826 (2) | 0.952 (1) | 0.048* | |
H3W1 | 0.744 (3) | 0.441 (3) | 0.420 (2) | 0.056* | |
H3W2 | 0.752 (3) | 0.429 (3) | 0.511 (1) | 0.056* | |
H4W1 | 0.272 (4) | 0.823 (3) | 0.806 (3) | 0.113* | |
H4W2 | 0.275 (4) | 0.720 (3) | 0.742 (3) | 0.113* | |
H5W1 | 0.702 (3) | 0.910 (4) | 1.110 (3) | 0.127* | |
H5W2 | 0.567 (5) | 0.905 (5) | 1.144 (3) | 0.127* | |
H6W1 | 1.257 (5) | 0.946 (5) | 0.996 (2) | 0.122* | |
H6W2 | 1.259 (5) | 0.954 (5) | 1.092 (2) | 0.122* | |
H2 | 0.5705 | 0.9444 | 0.7291 | 0.049* | |
H3 | 0.5149 | 1.1275 | 0.7314 | 0.058* | |
H4 | 0.5799 | 1.2113 | 0.6173 | 0.058* | |
H6 | 0.6976 | 1.1937 | 0.4665 | 0.056* | |
H7 | 0.8180 | 1.0899 | 0.3577 | 0.055* | |
H9 | 0.9389 | 0.9060 | 0.2976 | 0.050* | |
H10 | 1.0038 | 0.7341 | 0.3211 | 0.049* | |
H11 | 0.9444 | 0.6755 | 0.4502 | 0.039* | |
H14 | 0.5001 | 0.5301 | 0.6948 | 0.048* | |
H15 | 0.3554 | 0.3700 | 0.7022 | 0.054* | |
H16 | 0.4122 | 0.2947 | 0.8311 | 0.048* | |
H18 | 0.5835 | 0.3095 | 0.9966 | 0.048* | |
H19 | 0.7796 | 0.4021 | 1.1138 | 0.047* | |
H21 | 0.9852 | 0.5734 | 1.1821 | 0.046* | |
H22 | 1.1018 | 0.7364 | 1.1620 | 0.049* | |
H23 | 1.0207 | 0.7938 | 1.0238 | 0.041* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0246 (2) | 0.0268 (2) | 0.0237 (2) | 0.0043 (1) | 0.0067 (1) | 0.0098 (2) |
Fe2 | 0.0242 (2) | 0.0248 (2) | 0.0231 (2) | 0.0004 (1) | 0.0064 (1) | 0.0085 (2) |
S1 | 0.0293 (3) | 0.0310 (3) | 0.0258 (3) | 0.0113 (3) | 0.0076 (3) | 0.0093 (3) |
S2 | 0.0280 (3) | 0.0251 (3) | 0.0288 (3) | −0.0034 (3) | 0.0066 (3) | 0.0064 (3) |
O1 | 0.037 (1) | 0.032 (1) | 0.026 (1) | 0.012 (1) | 0.009 (1) | 0.012 (1) |
O2 | 0.034 (1) | 0.039 (1) | 0.025 (1) | 0.014 (1) | 0.008 (1) | 0.010 (1) |
O3 | 0.033 (1) | 0.083 (2) | 0.042 (1) | 0.026 (1) | 0.014 (1) | 0.024 (1) |
O4 | 0.070 (2) | 0.031 (1) | 0.042 (1) | 0.003 (1) | 0.008 (1) | 0.009 (1) |
O5 | 0.030 (1) | 0.032 (1) | 0.027 (1) | −0.004 (1) | 0.007 (1) | 0.006 (1) |
O6 | 0.042 (1) | 0.033 (1) | 0.026 (1) | −0.009 (1) | 0.006 (1) | 0.008 (1) |
O8 | 0.061 (1) | 0.029 (1) | 0.048 (1) | 0.010 (1) | 0.015 (1) | 0.009 (1) |
O7 | 0.029 (1) | 0.056 (1) | 0.045 (1) | −0.012 (1) | 0.003 (1) | 0.004 (1) |
O9 | 0.023 (1) | 0.036 (1) | 0.029 (1) | 0.002 (1) | 0.006 (1) | 0.012 (1) |
O1W | 0.028 (1) | 0.041 (1) | 0.035 (1) | −0.004 (1) | 0.005 (1) | 0.008 (1) |
O2W | 0.033 (1) | 0.052 (1) | 0.033 (1) | 0.011 (1) | 0.011 (1) | 0.005 (1) |
O3W | 0.031 (1) | 0.067 (2) | 0.037 (1) | −0.002 (1) | 0.00 ( (1) | 0.002 (1) |
O4W | 0.042 (2) | 0.098 (3) | 0.118 (3) | 0.022 (2) | −0.004 (2) | −0.011 (2) |
O5W | 0.070 (2) | 0.061 (2) | 0.177 (4) | −0.019 (2) | 0.006 (2) | 0.032 (2) |
O6W | 0.057 (2) | 0.175 (4) | 0.064 (2) | 0.013 (2) | 0.019 (2) | 0.005 (2) |
N1 | 0.027 (1) | 0.032 (1) | 0.033 (1) | 0.006 (1) | 0.008 (1) | 0.010 (1) |
N2 | 0.026 (1) | 0.029 (1) | 0.026 (1) | 0.001 (1) | 0.006 (1) | 0.010 (1) |
N3 | 0.028 (1) | 0.028 (1) | 0.027 (1) | −0.001 (1) | 0.003 (1) | 0.009 (1) |
N4 | 0.027 (1) | 0.028 (1) | 0.024 (1) | 0.000 (1) | 0.005 (1) | 0.008 (1) |
C1 | 0.022 (1) | 0.030 (1) | 0.037 (2) | 0.001 (1) | 0.002 (1) | 0.012 (1) |
C2 | 0.037 (2) | 0.046 (2) | 0.042 (2) | 0.013 (1) | 0.013 (1) | 0.010 (1) |
C3 | 0.046 (2) | 0.044 (2) | 0.054 (2) | 0.016 (2) | 0.013 (2) | 0.005 (2) |
C4 | 0.040 (2) | 0.034 (2) | 0.070 (2) | 0.014 (1) | 0.004 (2) | 0.011 (2) |
C5 | 0.029 (1) | 0.034 (2) | 0.053 (2) | 0.004 (1) | 0.003 (1) | 0.016 (1) |
C6 | 0.040 (2) | 0.035 (2) | 0.069 (2) | 0.004 (1) | 0.002 (2) | 0.028 (2) |
C7 | 0.037 (2) | 0.050 (2) | 0.059 (2) | −0.004 (1) | 0.004 (2) | 0.035 (2) |
C8 | 0.030 (1) | 0.041 (2) | 0.038 (2) | −0.003 (1) | 0.004 (1) | 0.020 (1) |
C9 | 0.040 (2) | 0.058 (2) | 0.036 (2) | −0.002 (1) | 0.013 (1) | 0.023 (2) |
C10 | 0.041 (2) | 0.050 (2) | 0.033 (2) | 0.002 (1) | 0.016 (1) | 0.008 (1) |
C11 | 0.035 (2) | 0.034 (2) | 0.029 (1) | 0.002 (1) | 0.009 (1) | 0.008 (1) |
C12 | 0.023 (1) | 0.031 (1) | 0.029 (1) | 0.000 (1) | 0.003 (1) | 0.012 (1) |
C13 | 0.027 (1) | 0.025 (1) | 0.030 (1) | 0.004 (1) | 0.012 (1) | 0.009 (1) |
C14 | 0.040 (2) | 0.043 (2) | 0.034 (2) | −0.006 (1) | 0.000 (1) | 0.011 (1) |
C15 | 0.039 (2) | 0.042 (2) | 0.046 (2) | −0.013 (1) | −0.004 (1) | 0.006 (2) |
C16 | 0.040 (2) | 0.027 (2) | 0.053 (2) | −0.005 (1) | 0.014 (1) | 0.009 (1) |
C17 | 0.032 (1) | 0.025 (1) | 0.043 (2) | 0.002 (1) | 0.014 (1) | 0.010 (1) |
C18 | 0.049 (2) | 0.030 (2) | 0.049 (2) | 0.002 (1) | 0.019 (2) | 0.019 (1) |
C19 | 0.052 (2) | 0.037 (2) | 0.037 (2) | 0.007 (1) | 0.016 (1) | 0.020 (1) |
C20 | 0.036 (1) | 0.031 (1) | 0.028 (1) | 0.008 (1) | 0.011 (1) | 0.010 (1) |
C21 | 0.051 (2) | 0.042 (2) | 0.023 (1) | 0.012 (1) | 0.003 (1) | 0.013 (1) |
C22 | 0.046 (2) | 0.041 (2) | 0.030 (2) | 0.000 (1) | −0.004 (1) | 0.008 (1) |
C23 | 0.038 (2) | 0.032 (2) | 0.030 (1) | −0.002 (1) | 0.002 (1) | 0.006 (1) |
C24 | 0.027 (1) | 0.026 (1) | 0.026 (1) | 0.004 (1) | 0.010 (1) | 0.007 (1) |
Geometric parameters (Å, º) top
Fe1—O1 | 2.001 (2) | C13—C17 | 1.409 (3) |
Fe1—O5 | 2.049 (2) | C13—C24 | 1.440 (4) |
Fe1—O9 | 1.782 (2) | C14—C15 | 1.398 (4) |
Fe1—O1W | 2.170 (2) | C15—C16 | 1.357 (4) |
Fe1—N1 | 2.159 (2) | C16—C17 | 1.411 (4) |
Fe1—N2 | 2.189 (2) | C17—C18 | 1.434 (4) |
Fe2—O2 | 2.057 (2) | C18—C19 | 1.342 (4) |
Fe2—O6 | 2.004 (2) | C19—C20 | 1.432 (4) |
Fe2—O2W | 2.069 (2) | C20—C24 | 1.397 (4) |
Fe2—O9 | 1.792 (2) | C20—C21 | 1.412 (4) |
Fe2—N3 | 2.160 (2) | C21—C22 | 1.364 (4) |
Fe2—N4 | 2.185 (2) | C22—C23 | 1.397 (4) |
S1—O4 | 1.452 (2) | O1W—H1W1 | 0.86 (1) |
S1—O3 | 1.461 (2) | O1W—H1W2 | 0.85 (1) |
S1—O2 | 1.487 (2) | O2W—H2W1 | 0.85 (1) |
S1—O1 | 1.496 (2) | O2W—H2W2 | 0.83 (1) |
S2—O8 | 1.445 (2) | O3W—H3W1 | 0.86 (1) |
S2—O7 | 1.463 (2) | O3W—H3W2 | 0.85 (1) |
S2—O6 | 1.490 (2) | O4W—H4W1 | 0.85 (1) |
S2—O5 | 1.493 (2) | O4W—H4W2 | 0.85 (1) |
N1—C2 | 1.321 (3) | O5W—H5W1 | 0.86 (1) |
N1—C1 | 1.368 (3) | O5W—H5W2 | 0.87 (1) |
N2—C11 | 1.329 (3) | O6W—H6W1 | 0.85 (1) |
N2—C12 | 1.356 (3) | O6W—H6W2 | 0.85 (1) |
N3—C14 | 1.330 (3) | C2—H2 | 0.93 |
N3—C13 | 1.353 (3) | C3—H3 | 0.93 |
N4—C23 | 1.324 (3) | C4—H4 | 0.93 |
N4—C24 | 1.365 (3) | C6—H6 | 0.93 |
C1—C5 | 1.409 (4) | C7—H7 | 0.93 |
C1—C12 | 1.428 (4) | C9—H9 | 0.93 |
C2—C3 | 1.400 (4) | C10—H10 | 0.93 |
C3—C4 | 1.363 (5) | C11—H11 | 0.93 |
C4—C5 | 1.401 (4) | C14—H14 | 0.93 |
C5—C6 | 1.434 (4) | C15—H15 | 0.93 |
C6—C7 | 1.349 (5) | C16—H16 | 0.93 |
C7—C8 | 1.435 (4) | C18—H18 | 0.93 |
C8—C9 | 1.405 (4) | C19—H19 | 0.93 |
C8—C12 | 1.408 (4) | C21—H21 | 0.93 |
C9—C10 | 1.362 (4) | C22—H22 | 0.93 |
C10—C11 | 1.397 (4) | C23—H23 | 0.93 |
O1—Fe1—O5 | 88.46 (8) | C9—C8—C7 | 124.4 (3) |
O1—Fe1—O9 | 101.07 (8) | C12—C8—C7 | 118.5 (3) |
O1—Fe1—O1W | 88.58 (8) | C10—C9—C8 | 119.6 (3) |
O1—Fe1—N2 | 86.82 (8) | C9—C10—C11 | 119.8 (3) |
O1—Fe1—N1 | 161.01 (8) | N2—C11—C10 | 122.4 (3) |
O5—Fe1—O9 | 97.42 (8) | N2—C12—C8 | 123.0 (2) |
O5—Fe1—O1W | 172.32 (7) | N2—C12—C1 | 117.0 (2) |
O5—Fe1—N1 | 84.93 (8) | C8—C12—C1 | 120.0 (2) |
O5—Fe1—N2 | 92.33 (8) | N3—C13—C17 | 123.1 (2) |
O9—Fe1—O1W | 90.10 (8) | N3—C13—C24 | 117.3 (2) |
O9—Fe1—N1 | 97.42 (8) | C17—C13—C24 | 119.6 (2) |
O9—Fe1—N2 | 167.57 (8) | N3—C14—C15 | 121.8 (3) |
O1W—Fe1—N1 | 95.67 (8) | C16—C15—C14 | 120.2 (3) |
O1W—Fe1—N2 | 80.43 (8) | C15—C16—C17 | 119.8 (3) |
N1—Fe1—N2 | 75.71 (8) | C13—C17—C16 | 116.5 (3) |
O2—Fe2—O6 | 91.34 (8) | C13—C17—C18 | 118.6 (3) |
O2—Fe2—O9 | 95.20 (8) | C16—C17—C18 | 124.9 (3) |
O2—Fe2—O2W | 172.19 (8) | C19—C18—C17 | 121.5 (3) |
O2—Fe2—N3 | 90.52 (8) | C18—C19—C20 | 121.3 (3) |
O2—Fe2—N4 | 87.23 (7) | C24—C20—C21 | 116.5 (2) |
O6—Fe2—O9 | 100.45 (8) | C24—C20—C19 | 119.0 (3) |
O6—Fe2—O2W | 90.41 (9) | C21—C20—C19 | 124.5 (3) |
O6—Fe2—N3 | 162.69 (8) | C22—C21—C20 | 120.1 (3) |
O6—Fe2—N4 | 87.10 (8) | C21—C22—C23 | 119.2 (3) |
O9—Fe2—O2W | 91.97 (8) | N4—C23—C22 | 122.9 (3) |
O9—Fe2—N3 | 96.52 (8) | N4—C24—C20 | 123.5 (2) |
O9—Fe2—N4 | 171.99 (8) | N4—C24—C13 | 116.5 (2) |
O2W—Fe2—N3 | 85.58 (9) | C20—C24—C13 | 120.0 (2) |
O2W—Fe2—N4 | 85.25 (8) | Fe1—O1W—H1W1 | 108 (2) |
N3—Fe2—N4 | 75.81 (8) | Fe1—O1W—H1W2 | 119 (2) |
O4—S1—O3 | 112.3 (2) | H1W1—O1W—H1W2 | 108 (2) |
O4—S1—O2 | 110.0 (1) | Fe2—O2W—H2W1 | 119 (2) |
O3—S1—O2 | 108.0 (1) | Fe2—O2W—H2W2 | 129 (2) |
O4—S1—O1 | 108.5 (1) | H2W1—O2W—H2W2 | 112 (2) |
O3—S1—O1 | 108.6 (1) | H3W1—O3W—H3W2 | 108 (2) |
O2—S1—O1 | 109.5 (1) | H4W1—O4W—H4W2 | 111 (2) |
O8—S2—O7 | 112.3 (1) | H5W1—O5W—H5W2 | 105 (2) |
O8—S2—O6 | 109.7 (1) | H6W1—O6W—H6W2 | 110 (2) |
O7—S2—O6 | 108.2 (1) | N1—C2—H2 | 118.7 |
O8—S2—O5 | 110.2 (1) | C3—C2—H2 | 118.7 |
O7—S2—O5 | 107.5 (1) | C4—C3—H3 | 120.3 |
O6—S2—O5 | 108.8 (1) | C2—C3—H3 | 120.3 |
S1—O1—Fe1 | 128.7 (1) | C3—C4—H4 | 119.9 |
S1—O2—Fe2 | 135.6 (1) | C5—C4—H4 | 119.9 |
S2—O5—Fe1 | 133.0 (1) | C7—C6—H6 | 119.2 |
S2—O6—Fe2 | 130.0 (1) | C5—C6—H6 | 119.2 |
Fe1—O9—Fe2 | 124.4 (1) | C6—C7—H7 | 119.4 |
C2—N1—C1 | 118.3 (2) | C8—C7—H7 | 119.4 |
C2—N1—Fe1 | 125.7 (2) | C10—C9—H9 | 120.2 |
C1—N1—Fe1 | 114.9 (2) | C8—C9—H9 | 120.2 |
C11—N2—C12 | 118.2 (2) | C9—C10—H10 | 120.1 |
C11—N2—Fe1 | 127.2 (2) | C11—C10—H10 | 120.1 |
C12—N2—Fe1 | 114.6 (2) | N2—C11—H11 | 118.8 |
C14—N3—C13 | 118.6 (2) | C10—C11—H11 | 118.8 |
C14—N3—Fe2 | 125.7 (2) | N3—C14—H14 | 119.1 |
C13—N3—Fe2 | 115.6 (2) | C15—C14—H14 | 119.1 |
C23—N4—C24 | 117.8 (2) | C16—C15—H15 | 119.9 |
C23—N4—Fe2 | 127.5 (2) | C14—C15—H15 | 119.9 |
C24—N4—Fe2 | 114.8 (2) | C15—C16—H16 | 120.1 |
N1—C1—C5 | 122.6 (3) | C17—C16—H16 | 120.1 |
N1—C1—C12 | 117.1 (2) | C19—C18—H18 | 119.2 |
C5—C1—C12 | 120.3 (3) | C17—C18—H18 | 119.2 |
N1—C2—C3 | 122.6 (3) | C18—C19—H19 | 119.4 |
C4—C3—C2 | 119.4 (3) | C20—C19—H19 | 119.4 |
C3—C4—C5 | 120.2 (3) | C22—C21—H21 | 120.0 |
C4—C5—C1 | 116.8 (3) | C20—C21—H21 | 120.0 |
C4—C5—C6 | 125.0 (3) | C21—C22—H22 | 120.4 |
C1—C5—C6 | 118.2 (3) | C23—C22—H22 | 120.4 |
C7—C6—C5 | 121.6 (3) | N4—C23—H23 | 118.5 |
C6—C7—C8 | 121.2 (3) | C22—C23—H23 | 118.5 |
C9—C8—C12 | 117.0 (3) | ||
O4—S1—O1—Fe1 | 105.0 (2) | N3—Fe2—N4—C24 | −0.7 (2) |
O3—S1—O1—Fe1 | −132.7 (2) | C2—N1—C1—C5 | −2.3 (4) |
O2—S1—O1—Fe1 | −15.0 (2) | Fe1—N1—C1—C5 | −171.4 (2) |
O9—Fe1—O1—S1 | −22.6 (2) | C2—N1—C1—C12 | 178.1 (2) |
O5—Fe1—O1—S1 | 74.7 (2) | Fe1—N1—C1—C12 | 9.0 (3) |
N1—Fe1—O1—S1 | 144.2 (2) | C1—N1—C2—C3 | −0.1 (4) |
O1W—Fe1—O1—S1 | −112.4 (2) | Fe1—N1—C2—C3 | 167.7 (2) |
N2—Fe1—O1—S1 | 167.1 (2) | N1—C2—C3—C4 | 1.4 (5) |
O4—S1—O2—Fe2 | −82.4 (2) | C2—C3—C4—C5 | −0.3 (5) |
O3—S1—O2—Fe2 | 154.8 (2) | C3—C4—C5—C1 | −1.9 (5) |
O1—S1—O2—Fe2 | 36.7 (2) | C3—C4—C5—C6 | 178.1 (3) |
O9—Fe2—O2—S1 | −11.7 (2) | N1—C1—C5—C4 | 3.2 (4) |
O6—Fe2—O2—S1 | −112.4 (2) | C12—C1—C5—C4 | −177.2 (3) |
N3—Fe2—O2—S1 | 84.9 (2) | N1—C1—C5—C6 | −176.7 (3) |
N4—Fe2—O2—S1 | 160.6 (2) | C12—C1—C5—C6 | 2.8 (4) |
O8—S2—O5—Fe1 | −78.5 (2) | C4—C5—C6—C7 | 179.8 (3) |
O7—S2—O5—Fe1 | 158.8 (2) | C1—C5—C6—C7 | −0.2 (5) |
O6—S2—O5—Fe1 | 41.9 (2) | C5—C6—C7—C8 | −1.1 (5) |
O9—Fe1—O5—S2 | −19.2 (2) | C6—C7—C8—C9 | −178.6 (3) |
O1—Fe1—O5—S2 | −120.1 (2) | C6—C7—C8—C12 | −0.2 (4) |
N1—Fe1—O5—S2 | 77.7 (2) | C12—C8—C9—C10 | −1.1 (4) |
N2—Fe1—O5—S2 | 153.1 (2) | C7—C8—C9—C10 | 177.3 (3) |
O8—S2—O6—Fe2 | 105.4 (2) | C8—C9—C10—C11 | −0.5 (5) |
O7—S2—O6—Fe2 | −131.7 (2) | C12—N2—C11—C10 | −0.5 (4) |
O5—S2—O6—Fe2 | −15.2 (2) | Fe1—N2—C11—C10 | −180.0 (2) |
O9—Fe2—O6—S2 | −24.4 (2) | C9—C10—C11—N2 | 1.4 (5) |
O2—Fe2—O6—S2 | 71.1 (2) | C11—N2—C12—C8 | −1.3 (4) |
O2W—Fe2—O6—S2 | −116.5 (2) | Fe1—N2—C12—C8 | 178.2 (2) |
N3—Fe2—O6—S2 | 167.2 (2) | C11—N2—C12—C1 | 179.4 (2) |
N4—Fe2—O6—S2 | 158.3 (2) | Fe1—N2—C12—C1 | −1.1 (3) |
O1—Fe1—O9—Fe2 | 54.3 (1) | C9—C8—C12—N2 | 2.1 (4) |
O5—Fe1—O9—Fe2 | −35.6 (1) | C7—C8—C12—N2 | −176.4 (2) |
N1—Fe1—O9—Fe2 | −121.4 (1) | C9—C8—C12—C1 | −178.6 (2) |
O1W—Fe1—O9—Fe2 | 142.9 (1) | C7—C8—C12—C1 | 2.9 (4) |
N2—Fe1—O9—Fe2 | −177.0 (3) | N1—C1—C12—N2 | −5.3 (3) |
O6—Fe2—O9—Fe1 | 51.62 (13) | C5—C1—C12—N2 | 175.1 (2) |
O2—Fe2—O9—Fe1 | −40.7 (1) | N1—C1—C12—C8 | 175.4 (2) |
O2W—Fe2—O9—Fe1 | 142.4 (1) | C5—C1—C12—C8 | −4.2 (4) |
N3—Fe2—O9—Fe1 | −131.8 (1) | C14—N3—C13—C17 | 0.8 (4) |
O9—Fe1—N1—C2 | 15.3 (2) | Fe2—N3—C13—C17 | 178.3 (2) |
O1—Fe1—N1—C2 | −151.6 (2) | C14—N3—C13—C24 | −179.0 (2) |
O5—Fe1—N1—C2 | −81.5 (2) | Fe2—N3—C13—C24 | −1.5 (3) |
O1W—Fe1—N1—C2 | 106.2 (2) | C13—N3—C14—C15 | 0.7 (4) |
N2—Fe1—N1—C2 | −175.2 (2) | Fe2—N3—C14—C15 | −176.6 (2) |
O9—Fe1—N1—C1 | −176.5 (2) | N3—C14—C15—C16 | −1.4 (5) |
O1—Fe1—N1—C1 | 16.6 (4) | C14—C15—C16—C17 | 0.8 (5) |
O5—Fe1—N1—C1 | 86.6 (2) | N3—C13—C17—C16 | −1.3 (4) |
O1W—Fe1—N1—C1 | −85.7 (2) | C24—C13—C17—C16 | 178.4 (2) |
N2—Fe1—N1—C1 | −7.1 (2) | N3—C13—C17—C18 | 179.4 (2) |
O9—Fe1—N2—C11 | −118.6 (4) | C24—C13—C17—C18 | −0.9 (4) |
O1—Fe1—N2—C11 | 11.3 (2) | C15—C16—C17—C13 | 0.5 (4) |
O5—Fe1—N2—C11 | 99.6 (2) | C15—C16—C17—C18 | 179.7 (3) |
N1—Fe1—N2—C11 | −176.2 (2) | C13—C17—C18—C19 | −0.2 (4) |
O1W—Fe1—N2—C11 | −77.8 (2) | C16—C17—C18—C19 | −179.4 (3) |
O9—Fe1—N2—C12 | 61.9 (4) | C17—C18—C19—C20 | 1.4 (5) |
O1—Fe1—N2—C12 | −168.2 (2) | C18—C19—C20—C24 | −1.5 (4) |
O5—Fe1—N2—C12 | −79.9 (2) | C18—C19—C20—C21 | 178.4 (3) |
N1—Fe1—N2—C12 | 4.3 (2) | C24—C20—C21—C22 | 0.5 (4) |
O1W—Fe1—N2—C12 | 102.7 (2) | C19—C20—C21—C22 | −179.4 (3) |
O9—Fe2—N3—C14 | 0.8 (2) | C20—C21—C22—C23 | −0.2 (5) |
O6—Fe2—N3—C14 | 169.3 (3) | C24—N4—C23—C22 | 1.4 (4) |
O2—Fe2—N3—C14 | −94.5 (2) | Fe2—N4—C23—C22 | 179.6 (2) |
O2W—Fe2—N3—C14 | 92.3 (2) | C21—C22—C23—N4 | −0.8 (5) |
N4—Fe2—N3—C14 | 178.5 (3) | C23—N4—C24—C20 | −1.0 (4) |
O9—Fe2—N3—C13 | −176.5 (2) | Fe2—N4—C24—C20 | −179.5 (2) |
O6—Fe2—N3—C13 | −8.0 (4) | C23—N4—C24—C13 | 178.6 (2) |
O2—Fe2—N3—C13 | 88.2 (2) | Fe2—N4—C24—C13 | 0.2 (3) |
O2W—Fe2—N3—C13 | −85.0 (2) | C21—C20—C24—N4 | 0.1 (4) |
N4—Fe2—N3—C13 | 1.2 (2) | C19—C20—C24—N4 | −180.0 (2) |
O6—Fe2—N4—C23 | −1.7 (2) | C21—C20—C24—C13 | −179.6 (2) |
O2—Fe2—N4—C23 | 89.8 (2) | C19—C20—C24—C13 | 0.4 (4) |
O2W—Fe2—N4—C23 | −92.3 (2) | N3—C13—C24—N4 | 0.9 (3) |
N3—Fe2—N4—C23 | −179.0 (2) | C17—C13—C24—N4 | −178.9 (2) |
O6—Fe2—N4—C24 | 176.6 (2) | N3—C13—C24—C20 | −179.5 (2) |
O2—Fe2—N4—C24 | −92.0 (2) | C17—C13—C24—C20 | 0.8 (4) |
O2W—Fe2—N4—C24 | 85.9 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O3W | 0.86 (1) | 2.02 (1) | 2.850 (3) | 164 (3) |
O1W—H1W2···O3Wi | 0.85 (1) | 1.96 (1) | 2.788 (3) | 166 (3) |
O2W—H2W1···O4W | 0.85 (1) | 1.82 (1) | 2.658 (3) | 171 (3) |
O2W—H2W2···O5W | 0.83 (1) | 2.08 (2) | 2.882 (5) | 162 (3) |
O3W—H3W1···O3ii | 0.86 (1) | 1.95 (1) | 2.809 (3) | 177 (3) |
O3W—H3W2···O4 | 0.85 (1) | 1.98 (1) | 2.801 (3) | 162 (3) |
O4W—H4W1···O7iii | 0.85 (1) | 1.96 (1) | 2.805 (4) | 177 (4) |
O4W—H4W2···O3iii | 0.85 (1) | 2.16 (2) | 2.948 (4) | 155 (5) |
O5W—H5W1···O7iv | 0.86 (1) | 2.02 (3) | 2.806 (4) | 151 (5) |
O5W—H5W2···O6Wiii | 0.87 (1) | 2.55 (6) | 2.791 (5) | 97 (4) |
O6W—H6W1···O7 | 0.85 (1) | 2.14 (1) | 2.974 (4) | 171 (4) |
O6W—H6W2···O8iv | 0.85 (1) | 2.01 (2) | 2.840 (4) | 168 (4) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (iii) x−1, y, z; (iv) −x+2, −y+2, −z+2. |
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