Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803016398/tk6120sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803016398/tk6120Isup2.hkl |
CCDC reference: 221660
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å Some non-H atoms missing
- Disorder in solvent or counterion
- R factor = 0.042
- wR factor = 0.115
- Data-to-parameter ratio = 19.8
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level A:
PLAT_601 Alert A Structure Contains Solvent Accessible VOIDS of . 252.00 A 3
Author response: During the structure refinement, the atoms of the DMF solvent molecule were observed but could not be modelled satisfactorily. The SQUEEZE routine in PLATON was used to modify the HKL file and the solvent equated to one molecule of DMF, per molecule of complex. |
Alert Level C:
PLAT_302 Alert C Anion/Solvent Disorder ......................... 36.00 Perc. General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C50 H58 Br2 F12 N12 O2 P2 Ru2 Atom count from the _atom_site data: C44 H44 Br2 F12 N10 P2 Ru2 CELLZ_01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C50 H58 Br2 F12 N12 O2 P2 Ru2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 200.00 176.00 24.00 H 232.00 176.00 56.00 Br 8.00 8.00 0.00 F 48.00 48.00 0.00 N 48.00 40.00 8.00 O 8.00 0.00 8.00 P 8.00 8.00 0.00 Ru 8.00 8.00 0.00 Difference between formula and atom_site contents detected. ALERT: Large difference may be due to a symmetry error - see SYMMG tests CHEMW_03 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 1510.98 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 44.00 528.48 H 1.01 44.00 44.35 N 14.01 10.00 140.07 O 16.00 0.00 0.00 F 19.00 12.00 227.98 P 30.97 2.00 61.95 Br 79.90 2.00 159.81 Ru 101.07 2.00 202.14 Calculated formula weight 1364.78 ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10
1 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: COLLECT (Nonius, 1997-2001); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick 1999); software used to prepare material for publication: SHELXTL.
[Ru2Br2(C4H4N2)(C5H5N)8](PF6)2·2C3H7NO | F(000) = 3016 |
Mr = 1510.98 | Dx = 1.695 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 42564 reflections |
a = 19.0401 (4) Å | θ = 2.6–27.5° |
b = 14.6334 (4) Å | µ = 2.00 mm−1 |
c = 21.2490 (5) Å | T = 293 K |
β = 90.5609 (12)° | Prism, dark red |
V = 5920.1 (2) Å3 | 0.18 × 0.10 × 0.02 mm |
Z = 4 |
Nonius KappaCCD diffractometer | 6741 independent reflections |
Radiation source: fine-focus sealed tube | 5561 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
φ scans, and ω scans with κ offsets | θmax = 27.5°, θmin = 2.9° |
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997) | h = −24→24 |
Tmin = 0.715, Tmax = 0.961 | k = −18→18 |
21516 measured reflections | l = −27→27 |
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) = 0.115 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0569P)2 + 4.3116P] where P = (Fo2 + 2Fc2)/3 |
6741 reflections | (Δ/σ)max = 0.001 |
341 parameters | Δρmax = 0.48 e Å−3 |
4 restraints | Δρmin = −0.90 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Some highly disordered solvent peaks of DMF molecule were observed but could not be modelled satisfactorily. The SQUEEZE routine in PLATON was used to modify the HKL file and the solvent equated to one molecule of dimethylformamide, per molecule of complex. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Br1 | 0.323952 (19) | 0.36001 (3) | 0.266899 (16) | 0.03966 (11) | |
Ru1 | 0.294415 (12) | 0.314466 (18) | 0.153748 (12) | 0.02643 (9) | |
P1 | −0.00851 (5) | 0.28739 (7) | 0.05085 (5) | 0.0403 (2) | |
F1A | 0.01396 (18) | 0.2068 (2) | 0.0051 (2) | 0.0811 (11) | 0.91 |
F2A | 0.04451 (16) | 0.2475 (3) | 0.10225 (18) | 0.0836 (12) | 0.91 |
F3A | −0.03014 (19) | 0.3654 (2) | 0.09742 (18) | 0.0781 (10) | 0.91 |
F4A | −0.06082 (16) | 0.3261 (3) | −0.00082 (18) | 0.0843 (12) | 0.91 |
F1B | −0.0229 (19) | 0.255 (3) | −0.0198 (7) | 0.069 (8)* | 0.09 |
F2B | 0.0471 (10) | 0.2075 (13) | 0.0574 (14) | 0.042 (5)* | 0.09 |
F3B | 0.0214 (19) | 0.321 (3) | 0.1174 (9) | 0.070 (9)* | 0.09 |
F4B | −0.0550 (13) | 0.3781 (13) | 0.0442 (16) | 0.056 (7)* | 0.09 |
F5 | 0.05360 (12) | 0.34935 (17) | 0.02347 (12) | 0.0518 (6) | |
F6 | −0.06946 (13) | 0.2253 (2) | 0.07838 (15) | 0.0644 (7) | |
N1 | 0.20645 (14) | 0.2482 (2) | 0.19077 (13) | 0.0324 (6) | |
N2 | 0.35535 (14) | 0.19496 (19) | 0.16546 (14) | 0.0320 (6) | |
N3 | 0.38489 (14) | 0.3855 (2) | 0.12560 (13) | 0.0307 (6) | |
N4 | 0.23714 (14) | 0.43628 (19) | 0.14201 (13) | 0.0307 (6) | |
N5 | 0.26864 (13) | 0.27619 (18) | 0.06217 (12) | 0.0269 (5) | |
C1 | 0.16471 (18) | 0.2920 (3) | 0.23229 (17) | 0.0384 (8) | |
H1 | 0.1729 | 0.3550 | 0.2402 | 0.046* | |
C2 | 0.1102 (2) | 0.2485 (4) | 0.2643 (2) | 0.0524 (11) | |
H2 | 0.0819 | 0.2813 | 0.2931 | 0.063* | |
C3 | 0.0983 (2) | 0.1575 (4) | 0.2534 (2) | 0.0574 (13) | |
H3 | 0.0626 | 0.1258 | 0.2754 | 0.069* | |
C4 | 0.1388 (2) | 0.1127 (3) | 0.2099 (2) | 0.0515 (11) | |
H4 | 0.1303 | 0.0501 | 0.2008 | 0.062* | |
C5 | 0.19202 (19) | 0.1592 (3) | 0.17967 (19) | 0.0394 (8) | |
H5 | 0.2194 | 0.1272 | 0.1498 | 0.047* | |
C6 | 0.35035 (19) | 0.1445 (3) | 0.21843 (19) | 0.0392 (8) | |
H6 | 0.3194 | 0.1642 | 0.2505 | 0.047* | |
C7 | 0.3889 (2) | 0.0650 (3) | 0.2278 (2) | 0.0506 (10) | |
H7 | 0.3840 | 0.0311 | 0.2656 | 0.061* | |
C8 | 0.4340 (3) | 0.0360 (3) | 0.1823 (2) | 0.0590 (12) | |
H8 | 0.4602 | −0.0188 | 0.1876 | 0.071* | |
C9 | 0.4405 (2) | 0.0874 (3) | 0.1286 (2) | 0.0551 (11) | |
H9 | 0.4719 | 0.0694 | 0.0964 | 0.066* | |
C10 | 0.4009 (2) | 0.1660 (3) | 0.12217 (19) | 0.0426 (9) | |
H10 | 0.4062 | 0.2013 | 0.0850 | 0.051* | |
C11 | 0.44568 (17) | 0.3750 (3) | 0.15845 (17) | 0.0372 (8) | |
H11 | 0.4482 | 0.3290 | 0.1899 | 0.045* | |
C12 | 0.50432 (18) | 0.4289 (3) | 0.1481 (2) | 0.0448 (9) | |
H12 | 0.5460 | 0.4196 | 0.1721 | 0.054* | |
C13 | 0.50156 (19) | 0.4958 (3) | 0.10305 (19) | 0.0442 (9) | |
H13 | 0.5406 | 0.5348 | 0.0962 | 0.053* | |
C14 | 0.44085 (19) | 0.5053 (3) | 0.06793 (18) | 0.0399 (8) | |
H14 | 0.4383 | 0.5499 | 0.0355 | 0.048* | |
C15 | 0.38409 (17) | 0.4498 (2) | 0.07970 (15) | 0.0324 (7) | |
H15 | 0.3428 | 0.4572 | 0.0548 | 0.039* | |
C16 | 0.26637 (18) | 0.5171 (2) | 0.15867 (16) | 0.0345 (7) | |
H16 | 0.3096 | 0.5165 | 0.1814 | 0.041* | |
C17 | 0.2364 (2) | 0.6003 (3) | 0.1442 (2) | 0.0458 (9) | |
H17 | 0.2588 | 0.6555 | 0.1567 | 0.055* | |
C18 | 0.1732 (2) | 0.6028 (3) | 0.1110 (2) | 0.0536 (10) | |
H18 | 0.1522 | 0.6593 | 0.0994 | 0.064* | |
C19 | 0.1419 (2) | 0.5212 (3) | 0.0958 (2) | 0.0469 (9) | |
H19 | 0.0978 | 0.5205 | 0.0743 | 0.056* | |
C20 | 0.17450 (18) | 0.4406 (3) | 0.11142 (17) | 0.0357 (7) | |
H20 | 0.1520 | 0.3849 | 0.1002 | 0.043* | |
C21 | 0.20344 (16) | 0.2471 (2) | 0.04590 (15) | 0.0287 (6) | |
H21 | 0.1685 | 0.2444 | 0.0774 | 0.034* | |
C22 | 0.18596 (16) | 0.2217 (2) | −0.01457 (16) | 0.0298 (6) | |
H22 | 0.1394 | 0.2014 | −0.0229 | 0.036* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Br1 | 0.0421 (2) | 0.0472 (2) | 0.02950 (19) | −0.00843 (15) | −0.00730 (15) | −0.00066 (15) |
Ru1 | 0.02395 (14) | 0.02955 (15) | 0.02571 (15) | −0.00255 (9) | −0.00417 (10) | 0.00040 (10) |
P1 | 0.0318 (4) | 0.0449 (6) | 0.0442 (5) | 0.0007 (4) | 0.0019 (4) | −0.0018 (4) |
F1A | 0.069 (2) | 0.063 (2) | 0.112 (3) | −0.0135 (17) | 0.042 (2) | −0.032 (2) |
F2A | 0.0494 (16) | 0.123 (3) | 0.079 (2) | 0.0046 (19) | −0.0102 (16) | 0.044 (2) |
F3A | 0.084 (2) | 0.066 (2) | 0.085 (2) | −0.0133 (17) | 0.034 (2) | −0.0324 (18) |
F4A | 0.0462 (16) | 0.132 (3) | 0.075 (2) | −0.0038 (19) | −0.0168 (16) | 0.038 (2) |
F5 | 0.0422 (12) | 0.0551 (15) | 0.0582 (15) | −0.0093 (11) | 0.0046 (11) | 0.0005 (12) |
F6 | 0.0452 (13) | 0.0613 (16) | 0.087 (2) | −0.0041 (12) | 0.0202 (13) | 0.0031 (15) |
N1 | 0.0287 (13) | 0.0381 (16) | 0.0303 (14) | −0.0024 (12) | −0.0044 (11) | 0.0027 (12) |
N2 | 0.0292 (13) | 0.0336 (15) | 0.0331 (15) | −0.0002 (11) | −0.0048 (12) | 0.0031 (12) |
N3 | 0.0267 (12) | 0.0355 (15) | 0.0299 (14) | −0.0022 (11) | −0.0043 (11) | −0.0001 (12) |
N4 | 0.0296 (13) | 0.0319 (15) | 0.0305 (14) | −0.0020 (11) | −0.0034 (11) | −0.0033 (11) |
N5 | 0.0253 (12) | 0.0268 (13) | 0.0285 (13) | 0.0022 (10) | −0.0014 (10) | 0.0011 (11) |
C1 | 0.0326 (16) | 0.051 (2) | 0.0313 (17) | −0.0002 (15) | 0.0014 (14) | 0.0029 (15) |
C2 | 0.0323 (18) | 0.083 (3) | 0.043 (2) | 0.002 (2) | 0.0041 (16) | 0.016 (2) |
C3 | 0.0309 (19) | 0.076 (3) | 0.065 (3) | −0.013 (2) | −0.0075 (19) | 0.034 (3) |
C4 | 0.041 (2) | 0.049 (2) | 0.064 (3) | −0.0176 (18) | −0.023 (2) | 0.021 (2) |
C5 | 0.0360 (18) | 0.0370 (19) | 0.045 (2) | −0.0071 (15) | −0.0128 (16) | 0.0106 (16) |
C6 | 0.0371 (18) | 0.041 (2) | 0.040 (2) | 0.0030 (15) | −0.0034 (15) | 0.0060 (16) |
C7 | 0.057 (2) | 0.047 (2) | 0.048 (2) | 0.0108 (19) | −0.0066 (19) | 0.0144 (19) |
C8 | 0.064 (3) | 0.051 (3) | 0.062 (3) | 0.024 (2) | −0.006 (2) | 0.008 (2) |
C9 | 0.051 (2) | 0.061 (3) | 0.053 (3) | 0.023 (2) | −0.003 (2) | 0.000 (2) |
C10 | 0.0383 (19) | 0.047 (2) | 0.042 (2) | 0.0066 (16) | −0.0030 (16) | 0.0036 (17) |
C11 | 0.0294 (16) | 0.046 (2) | 0.0360 (18) | −0.0071 (14) | −0.0069 (14) | 0.0035 (16) |
C12 | 0.0286 (16) | 0.058 (2) | 0.048 (2) | −0.0094 (16) | −0.0098 (16) | 0.0005 (19) |
C13 | 0.0329 (17) | 0.053 (2) | 0.047 (2) | −0.0130 (17) | −0.0008 (16) | 0.0040 (18) |
C14 | 0.0393 (18) | 0.044 (2) | 0.0365 (18) | −0.0083 (16) | −0.0002 (15) | 0.0037 (16) |
C15 | 0.0312 (15) | 0.0376 (18) | 0.0285 (16) | −0.0045 (14) | −0.0030 (13) | 0.0010 (14) |
C16 | 0.0374 (17) | 0.0328 (18) | 0.0332 (17) | −0.0035 (14) | −0.0006 (14) | −0.0044 (14) |
C17 | 0.053 (2) | 0.035 (2) | 0.049 (2) | −0.0008 (17) | −0.0005 (18) | −0.0007 (17) |
C18 | 0.058 (2) | 0.042 (2) | 0.061 (3) | 0.0122 (19) | −0.007 (2) | 0.005 (2) |
C19 | 0.046 (2) | 0.049 (2) | 0.046 (2) | 0.0112 (18) | −0.0099 (18) | −0.0061 (18) |
C20 | 0.0345 (16) | 0.0360 (18) | 0.0364 (18) | 0.0024 (14) | −0.0081 (14) | −0.0048 (15) |
C21 | 0.0253 (14) | 0.0303 (17) | 0.0304 (16) | −0.0018 (12) | −0.0010 (12) | −0.0024 (13) |
C22 | 0.0245 (14) | 0.0319 (16) | 0.0328 (16) | −0.0025 (12) | −0.0027 (12) | 0.0001 (14) |
Ru1—Br1 | 2.5524 (4) | C4—H4 | 0.9499 |
Ru1—N1 | 2.095 (3) | C5—H5 | 0.9500 |
Ru1—N2 | 2.112 (3) | C6—C7 | 1.389 (5) |
Ru1—N3 | 2.103 (3) | C6—H6 | 0.9501 |
Ru1—N4 | 2.103 (3) | C7—C8 | 1.367 (7) |
Ru1—N5 | 2.079 (3) | C7—H7 | 0.9499 |
P1—F1A | 1.591 (3) | C8—C9 | 1.373 (7) |
P1—F2A | 1.591 (3) | C8—H8 | 0.9500 |
P1—F3A | 1.569 (3) | C9—C10 | 1.381 (6) |
P1—F4A | 1.580 (3) | C9—H9 | 0.9500 |
P1—F1B | 1.595 (10) | C10—H10 | 0.9500 |
P1—F2B | 1.582 (10) | C11—C12 | 1.386 (5) |
P1—F3B | 1.597 (10) | C11—H11 | 0.9500 |
P1—F4B | 1.601 (10) | C12—C13 | 1.370 (6) |
P1—F5 | 1.604 (2) | C12—H12 | 0.9501 |
P1—F6 | 1.590 (3) | C13—C14 | 1.377 (5) |
N1—C5 | 1.351 (5) | C13—H13 | 0.9502 |
N1—C1 | 1.354 (5) | C14—C15 | 1.376 (5) |
N2—C10 | 1.339 (5) | C14—H14 | 0.9499 |
N2—C6 | 1.350 (5) | C15—H15 | 0.9500 |
N3—C11 | 1.354 (4) | C16—C17 | 1.379 (5) |
N3—C15 | 1.356 (4) | C16—H16 | 0.9500 |
N4—C16 | 1.353 (4) | C17—C18 | 1.389 (6) |
N4—C20 | 1.354 (4) | C17—H17 | 0.9500 |
N5—C22i | 1.337 (4) | C18—C19 | 1.372 (6) |
N5—C21 | 1.354 (4) | C18—H18 | 0.9499 |
C1—C2 | 1.400 (5) | C19—C20 | 1.374 (5) |
C1—H1 | 0.9500 | C19—H19 | 0.9500 |
C2—C3 | 1.370 (7) | C20—H20 | 0.9499 |
C2—H2 | 0.9499 | C21—C22 | 1.375 (5) |
C3—C4 | 1.376 (7) | C21—H21 | 0.9500 |
C3—H3 | 0.9501 | C22—N5i | 1.337 (4) |
C4—C5 | 1.384 (5) | C22—H22 | 0.9499 |
N1—Ru1—N2 | 90.73 (11) | C3—C2—H2 | 120.5 |
N1—Ru1—N3 | 174.38 (11) | C1—C2—H2 | 120.7 |
N1—Ru1—N4 | 91.22 (11) | C2—C3—C4 | 118.9 (4) |
N1—Ru1—N5 | 92.55 (10) | C2—C3—H3 | 120.6 |
N2—Ru1—N3 | 89.54 (11) | C4—C3—H3 | 120.5 |
N2—Ru1—N4 | 177.91 (10) | C3—C4—C5 | 119.7 (4) |
N2—Ru1—N5 | 90.66 (11) | C3—C4—H4 | 120.0 |
N3—Ru1—N4 | 88.44 (11) | C5—C4—H4 | 120.3 |
N3—Ru1—N5 | 93.06 (10) | N1—C5—C4 | 122.8 (4) |
N4—Ru1—N5 | 90.00 (10) | N1—C5—H5 | 118.7 |
N1—Ru1—Br1 | 86.38 (8) | C4—C5—H5 | 118.5 |
N2—Ru1—Br1 | 89.40 (8) | N2—C6—C7 | 122.4 (4) |
N3—Ru1—Br1 | 88.02 (8) | N2—C6—H6 | 118.8 |
N4—Ru1—Br1 | 89.98 (8) | C7—C6—H6 | 118.8 |
N5—Ru1—Br1 | 178.92 (7) | C8—C7—C6 | 119.6 (4) |
F3A—P1—F4A | 90.6 (2) | C8—C7—H7 | 120.3 |
F3A—P1—F6 | 89.27 (16) | C6—C7—H7 | 120.1 |
F4A—P1—F6 | 90.18 (17) | C7—C8—C9 | 118.6 (4) |
F2B—P1—F6 | 92.0 (9) | C7—C8—H8 | 120.7 |
F3A—P1—F1A | 178.6 (3) | C9—C8—H8 | 120.7 |
F4A—P1—F1A | 90.7 (2) | C8—C9—C10 | 119.1 (4) |
F6—P1—F1A | 90.15 (16) | C8—C9—H9 | 120.5 |
F3A—P1—F2A | 90.1 (2) | C10—C9—H9 | 120.5 |
F4A—P1—F2A | 179.3 (3) | N2—C10—C9 | 123.5 (4) |
F6—P1—F2A | 89.91 (17) | N2—C10—H10 | 118.3 |
F1A—P1—F2A | 88.6 (3) | C9—C10—H10 | 118.2 |
F2B—P1—F1B | 88.4 (18) | N3—C11—C12 | 122.7 (3) |
F6—P1—F1B | 93.3 (12) | N3—C11—H11 | 118.6 |
F2B—P1—F3B | 85.2 (18) | C12—C11—H11 | 118.7 |
F6—P1—F3B | 96.0 (13) | C13—C12—C11 | 119.4 (3) |
F1B—P1—F3B | 168.9 (19) | C13—C12—H12 | 120.3 |
F2B—P1—F4B | 171.5 (14) | C11—C12—H12 | 120.3 |
F6—P1—F4B | 95.9 (10) | C12—C13—C14 | 118.5 (3) |
F1B—P1—F4B | 94.2 (19) | C12—C13—H13 | 120.8 |
F3B—P1—F4B | 90.9 (19) | C14—C13—H13 | 120.7 |
F3A—P1—F5 | 90.93 (16) | C13—C14—C15 | 119.9 (4) |
F4A—P1—F5 | 90.43 (16) | C13—C14—H14 | 120.0 |
F2B—P1—F5 | 87.4 (9) | C15—C14—H14 | 120.1 |
F6—P1—F5 | 179.36 (17) | N3—C15—C14 | 122.5 (3) |
F1A—P1—F5 | 89.64 (15) | N3—C15—H15 | 118.9 |
F2A—P1—F5 | 89.48 (16) | C14—C15—H15 | 118.7 |
F1B—P1—F5 | 87.0 (12) | N4—C16—C17 | 123.1 (3) |
F3B—P1—F5 | 83.7 (13) | N4—C16—H16 | 118.4 |
F4B—P1—F5 | 84.7 (10) | C17—C16—H16 | 118.5 |
C5—N1—C1 | 116.7 (3) | C16—C17—C18 | 119.3 (4) |
C5—N1—Ru1 | 122.8 (2) | C16—C17—H17 | 120.4 |
C1—N1—Ru1 | 120.1 (2) | C18—C17—H17 | 120.3 |
C10—N2—C6 | 116.8 (3) | C19—C18—C17 | 118.1 (4) |
C10—N2—Ru1 | 122.7 (2) | C19—C18—H18 | 121.0 |
C6—N2—Ru1 | 120.5 (2) | C17—C18—H18 | 120.9 |
C11—N3—C15 | 116.9 (3) | C20—C19—C18 | 119.7 (4) |
C11—N3—Ru1 | 119.7 (2) | C20—C19—H19 | 120.1 |
C15—N3—Ru1 | 123.0 (2) | C18—C19—H19 | 120.2 |
C16—N4—C20 | 116.3 (3) | N4—C20—C19 | 123.4 (3) |
C16—N4—Ru1 | 119.9 (2) | N4—C20—H20 | 118.3 |
C20—N4—Ru1 | 123.3 (2) | C19—C20—H20 | 118.3 |
C22i—N5—C21 | 114.3 (3) | N5—C21—C22 | 122.5 (3) |
C22i—N5—Ru1 | 123.6 (2) | N5—C21—H21 | 118.7 |
C21—N5—Ru1 | 122.1 (2) | C22—C21—H21 | 118.8 |
N1—C1—C2 | 123.0 (4) | N5i—C22—C21 | 123.2 (3) |
N1—C1—H1 | 118.6 | N5i—C22—H22 | 118.3 |
C2—C1—H1 | 118.5 | C21—C22—H22 | 118.4 |
C3—C2—C1 | 118.8 (4) | ||
N5—Ru1—N1—C5 | 54.0 (3) | N3—Ru1—N5—C21 | −162.2 (3) |
N4—Ru1—N1—C5 | 144.1 (3) | N2—Ru1—N5—C21 | 108.2 (3) |
N2—Ru1—N1—C5 | −36.7 (3) | C5—N1—C1—C2 | 1.8 (5) |
Br1—Ru1—N1—C5 | −126.0 (3) | Ru1—N1—C1—C2 | −172.3 (3) |
N5—Ru1—N1—C1 | −132.2 (3) | N1—C1—C2—C3 | 0.1 (6) |
N4—Ru1—N1—C1 | −42.1 (3) | C1—C2—C3—C4 | −2.0 (6) |
N2—Ru1—N1—C1 | 137.1 (3) | C2—C3—C4—C5 | 2.0 (6) |
Br1—Ru1—N1—C1 | 47.8 (2) | C1—N1—C5—C4 | −1.8 (5) |
N5—Ru1—N2—C10 | 45.9 (3) | Ru1—N1—C5—C4 | 172.1 (3) |
N1—Ru1—N2—C10 | 138.5 (3) | C3—C4—C5—N1 | 0.0 (6) |
N3—Ru1—N2—C10 | −47.2 (3) | C10—N2—C6—C7 | −1.6 (5) |
Br1—Ru1—N2—C10 | −135.2 (3) | Ru1—N2—C6—C7 | 179.3 (3) |
N5—Ru1—N2—C6 | −135.0 (3) | N2—C6—C7—C8 | 0.4 (6) |
N1—Ru1—N2—C6 | −42.4 (3) | C6—C7—C8—C9 | 0.6 (7) |
N3—Ru1—N2—C6 | 131.9 (3) | C7—C8—C9—C10 | −0.4 (7) |
Br1—Ru1—N2—C6 | 43.9 (3) | C6—N2—C10—C9 | 1.8 (6) |
N5—Ru1—N3—C11 | −135.5 (3) | Ru1—N2—C10—C9 | −179.1 (3) |
N4—Ru1—N3—C11 | 134.6 (3) | C8—C9—C10—N2 | −0.9 (7) |
N2—Ru1—N3—C11 | −44.8 (3) | C15—N3—C11—C12 | 2.3 (5) |
Br1—Ru1—N3—C11 | 44.6 (3) | Ru1—N3—C11—C12 | −170.7 (3) |
N5—Ru1—N3—C15 | 52.0 (3) | N3—C11—C12—C13 | 0.0 (6) |
N4—Ru1—N3—C15 | −37.9 (3) | C11—C12—C13—C14 | −2.0 (6) |
N2—Ru1—N3—C15 | 142.6 (3) | C12—C13—C14—C15 | 1.7 (6) |
Br1—Ru1—N3—C15 | −128.0 (3) | C11—N3—C15—C14 | −2.6 (5) |
N5—Ru1—N4—C16 | −131.4 (3) | Ru1—N3—C15—C14 | 170.2 (3) |
N1—Ru1—N4—C16 | 136.1 (3) | C13—C14—C15—N3 | 0.6 (6) |
N3—Ru1—N4—C16 | −38.3 (3) | C20—N4—C16—C17 | −2.0 (5) |
Br1—Ru1—N4—C16 | 49.7 (2) | Ru1—N4—C16—C17 | 170.4 (3) |
N5—Ru1—N4—C20 | 40.5 (3) | N4—C16—C17—C18 | 0.0 (6) |
N1—Ru1—N4—C20 | −52.1 (3) | C16—C17—C18—C19 | 2.2 (7) |
N3—Ru1—N4—C20 | 133.5 (3) | C17—C18—C19—C20 | −2.3 (7) |
Br1—Ru1—N4—C20 | −138.4 (3) | C16—N4—C20—C19 | 1.9 (5) |
N1—Ru1—N5—C22i | −162.8 (3) | Ru1—N4—C20—C19 | −170.3 (3) |
N4—Ru1—N5—C22i | 105.9 (3) | C18—C19—C20—N4 | 0.3 (6) |
N3—Ru1—N5—C22i | 17.5 (3) | C22i—N5—C21—C22 | 0.3 (5) |
N2—Ru1—N5—C22i | −72.1 (3) | Ru1—N5—C21—C22 | 180.0 (2) |
N1—Ru1—N5—C21 | 17.5 (3) | N5—C21—C22—N5i | −0.3 (6) |
N4—Ru1—N5—C21 | −73.8 (3) |
Symmetry code: (i) −x+1/2, −y+1/2, −z. |
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