Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500142X/ac6152sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680500142X/ac6152Isup2.hkl |
CCDC reference: 263565
Key indicators
- Single-crystal X-ray study
- T = 90 K
- Mean (C-C) = 0.005 Å
- Disorder in solvent or counterion
- R factor = 0.034
- wR factor = 0.089
- Data-to-parameter ratio = 11.4
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT431_ALERT_2_B Short Inter HL..A Contact F5B .. F5B .. 2.50 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C42 .. F7B .. 2.82 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.24 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2A PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C50 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 30.00 Perc. PLAT432_ALERT_2_C Short Inter X...Y Contact O40 .. C22 .. 2.99 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS90 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.
[Ru(C10H8N2)(C16H13N3)(CO)](PF6)2·2C3H6O | Z = 2 |
Mr = 938.65 | F(000) = 944 |
Triclinic, P1 | Dx = 1.685 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.0293 (15) Å | Cell parameters from 6669 reflections |
b = 13.1788 (17) Å | θ = 2.2–25.1° |
c = 13.8881 (18) Å | µ = 0.61 mm−1 |
α = 68.211 (2)° | T = 90 K |
β = 72.262 (2)° | Block, orange |
γ = 67.135 (2)° | 0.23 × 0.19 × 0.15 mm |
V = 1850.4 (4) Å3 |
Bruker SMART APEX CCD diffractometer | 6536 independent reflections |
Radiation source: normal-focus sealed tube | 6284 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.013 |
ω scans | θmax = 25.1°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, (1996) | h = −14→13 |
Tmin = 0.852, Tmax = 0.909 | k = −15→15 |
13720 measured reflections | l = −16→16 |
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)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.089 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.042P)2 + 2.9426P] where P = (Fo2 + 2Fc2)/3 |
6536 reflections | (Δ/σ)max = 0.01 |
572 parameters | Δρmax = 2.02 e Å−3 |
17 restraints | Δρmin = −0.90 e Å−3 |
Experimental. Data were collected with a Bruker SMART APEX CCD-based diffractometer using /w-scans of width 0.3 °. and 30 s duration at a crystal-to-detector distance of 4.908 cm. Intensity decay over the course of the data collection was evaluated by recollecting the first 50 frames of data at the end of the experiment. No significant decay was noted. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ru1 | 0.431596 (18) | 0.304304 (17) | 0.286510 (16) | 0.01606 (8) | |
O2 | 0.21469 (18) | 0.28627 (17) | 0.46214 (15) | 0.0234 (4) | |
N1 | 0.5463 (2) | 0.21213 (19) | 0.39659 (17) | 0.0192 (5) | |
N2 | 0.4720 (2) | 0.13000 (19) | 0.28985 (17) | 0.0191 (5) | |
N3 | 0.5860 (2) | 0.29287 (19) | 0.15861 (18) | 0.0203 (5) | |
N4 | 0.3530 (2) | 0.38964 (19) | 0.15500 (17) | 0.0181 (5) | |
N5 | 0.2519 (2) | 0.52890 (18) | 0.29769 (18) | 0.0191 (5) | |
C1 | 0.3900 (2) | 0.4778 (2) | 0.2784 (2) | 0.0208 (6) | |
H1A | 0.4237 | 0.4829 | 0.3326 | 0.025* | |
H1B | 0.4264 | 0.5199 | 0.2081 | 0.025* | |
C2 | 0.2956 (2) | 0.2960 (2) | 0.3926 (2) | 0.0178 (5) | |
C3 | 0.5767 (3) | 0.2595 (2) | 0.4509 (2) | 0.0225 (6) | |
H3 | 0.5350 | 0.3382 | 0.4476 | 0.027* | |
C4 | 0.6667 (3) | 0.1980 (3) | 0.5118 (2) | 0.0282 (6) | |
H4 | 0.6864 | 0.2340 | 0.5495 | 0.034* | |
C5 | 0.7278 (3) | 0.0836 (3) | 0.5171 (2) | 0.0303 (7) | |
H5 | 0.7910 | 0.0402 | 0.5575 | 0.036* | |
C6 | 0.6955 (3) | 0.0330 (3) | 0.4627 (2) | 0.0271 (6) | |
H6 | 0.7360 | −0.0458 | 0.4658 | 0.033* | |
C7 | 0.6035 (3) | 0.0983 (2) | 0.4034 (2) | 0.0213 (6) | |
C8 | 0.5599 (2) | 0.0520 (2) | 0.3456 (2) | 0.0203 (6) | |
C9 | 0.6001 (3) | −0.0635 (2) | 0.3483 (2) | 0.0267 (6) | |
H9 | 0.6625 | −0.1176 | 0.3867 | 0.032* | |
C10 | 0.5487 (3) | −0.0985 (3) | 0.2949 (2) | 0.0299 (7) | |
H10 | 0.5756 | −0.1768 | 0.2958 | 0.036* | |
C11 | 0.4574 (3) | −0.0182 (3) | 0.2399 (2) | 0.0283 (6) | |
H11 | 0.4200 | −0.0405 | 0.2032 | 0.034* | |
C12 | 0.4218 (3) | 0.0948 (2) | 0.2393 (2) | 0.0230 (6) | |
H12 | 0.3591 | 0.1498 | 0.2016 | 0.028* | |
C13 | 0.7047 (3) | 0.2483 (2) | 0.1661 (2) | 0.0243 (6) | |
H13 | 0.7273 | 0.2442 | 0.2276 | 0.029* | |
C14 | 0.7959 (3) | 0.2079 (3) | 0.0878 (3) | 0.0299 (7) | |
H14 | 0.8795 | 0.1772 | 0.0952 | 0.036* | |
C15 | 0.7627 (3) | 0.2131 (3) | −0.0012 (3) | 0.0309 (7) | |
H15 | 0.8233 | 0.1841 | −0.0551 | 0.037* | |
C16 | 0.6407 (3) | 0.2610 (2) | −0.0111 (2) | 0.0258 (6) | |
H16 | 0.6166 | 0.2661 | −0.0722 | 0.031* | |
C17 | 0.5536 (3) | 0.3016 (2) | 0.0696 (2) | 0.0215 (6) | |
C18 | 0.4223 (3) | 0.3631 (2) | 0.0648 (2) | 0.0206 (6) | |
C19 | 0.3739 (3) | 0.4028 (2) | −0.0257 (2) | 0.0252 (6) | |
H19 | 0.4216 | 0.3793 | −0.0867 | 0.030* | |
C20 | 0.2551 (3) | 0.4770 (3) | −0.0260 (2) | 0.0271 (6) | |
H20 | 0.2180 | 0.5006 | −0.0854 | 0.032* | |
C21 | 0.1909 (3) | 0.5167 (2) | 0.0609 (2) | 0.0249 (6) | |
H21 | 0.1123 | 0.5732 | 0.0595 | 0.030* | |
C22 | 0.2433 (2) | 0.4725 (2) | 0.1502 (2) | 0.0203 (6) | |
C23 | 0.1818 (2) | 0.5195 (2) | 0.2415 (2) | 0.0192 (5) | |
C24 | 0.0554 (3) | 0.5577 (2) | 0.2690 (2) | 0.0212 (6) | |
H24 | 0.0066 | 0.5532 | 0.2291 | 0.025* | |
C25 | −0.0013 (3) | 0.6025 (2) | 0.3537 (2) | 0.0242 (6) | |
H25 | −0.0883 | 0.6270 | 0.3734 | 0.029* | |
C26 | 0.0706 (3) | 0.6110 (2) | 0.4091 (2) | 0.0244 (6) | |
H26 | 0.0337 | 0.6417 | 0.4675 | 0.029* | |
C27 | 0.1962 (3) | 0.5747 (2) | 0.3791 (2) | 0.0222 (6) | |
H27 | 0.2453 | 0.5820 | 0.4168 | 0.027* | |
O40 | 0.8496 (2) | 0.7299 (2) | 0.7368 (2) | 0.0444 (6) | |
C40 | 0.9481 (3) | 0.7455 (3) | 0.7117 (3) | 0.0291 (7) | |
C41 | 1.0261 (3) | 0.7087 (4) | 0.7911 (3) | 0.0489 (10) | |
H41A | 1.0259 | 0.7766 | 0.8048 | 0.073* | |
H41B | 1.1104 | 0.6669 | 0.7640 | 0.073* | |
H41C | 0.9935 | 0.6585 | 0.8568 | 0.073* | |
C42 | 0.9978 (3) | 0.8022 (3) | 0.6005 (3) | 0.0393 (8) | |
H42A | 0.9383 | 0.8236 | 0.5559 | 0.059* | |
H42B | 1.0751 | 0.7488 | 0.5750 | 0.059* | |
H42C | 1.0127 | 0.8713 | 0.5977 | 0.059* | |
P1 | 0.31613 (7) | 0.45038 (6) | 0.66037 (6) | 0.02540 (17) | |
F1 | 0.32685 (17) | 0.53221 (16) | 0.71618 (14) | 0.0319 (4) | |
F2 | 0.30578 (18) | 0.36835 (17) | 0.60420 (18) | 0.0431 (5) | |
F3A | 0.1772 (4) | 0.5307 (5) | 0.6405 (5) | 0.0192 (10) | 0.50 |
F4A | 0.4541 (4) | 0.3686 (4) | 0.6710 (6) | 0.0312 (11) | 0.50 |
F5A | 0.3684 (6) | 0.5265 (5) | 0.5440 (3) | 0.0226 (9) | 0.50 |
F6A | 0.2608 (7) | 0.3743 (5) | 0.7677 (4) | 0.0394 (12) | 0.50 |
F3B | 0.2025 (12) | 0.5476 (11) | 0.6187 (10) | 0.034 (4)* | 0.25 |
F4B | 0.4233 (9) | 0.3514 (9) | 0.7241 (8) | 0.040 (3)* | 0.25 |
F5B | 0.4032 (11) | 0.4907 (9) | 0.5642 (9) | 0.040 (4)* | 0.25 |
F6B | 0.2148 (11) | 0.4164 (9) | 0.7738 (10) | 0.043 (3)* | 0.25 |
F3C | 0.1736 (11) | 0.5064 (10) | 0.6839 (8) | 0.042 (4)* | 0.25 |
F4C | 0.4636 (10) | 0.4019 (9) | 0.6308 (8) | 0.034 (3)* | 0.25 |
F5C | 0.3238 (10) | 0.5533 (9) | 0.5535 (9) | 0.037 (3)* | 0.25 |
F6C | 0.3139 (11) | 0.3502 (10) | 0.7673 (9) | 0.043 (4)* | 0.25 |
P2A | 0.11117 (14) | 0.92734 (8) | 0.24543 (9) | 0.0239 (2) | 0.80 |
F7A | 0.1455 (3) | 0.8408 (2) | 0.3564 (2) | 0.0472 (7) | 0.80 |
F8A | 0.0807 (3) | 1.0104 (2) | 0.1327 (2) | 0.0430 (7) | 0.80 |
F9A | 0.2485 (2) | 0.8736 (2) | 0.1886 (2) | 0.0465 (7) | 0.80 |
F10A | −0.0242 (3) | 0.9831 (4) | 0.3006 (3) | 0.0659 (10) | 0.80 |
F11A | 0.0713 (3) | 0.8340 (2) | 0.22916 (19) | 0.0419 (6) | 0.80 |
F12A | 0.1555 (2) | 1.0201 (2) | 0.25897 (19) | 0.0323 (5) | 0.80 |
P2B | 0.0569 (8) | 0.9322 (6) | 0.2707 (6) | 0.0473 (19)* | 0.20 |
F7B | 0.0816 (16) | 0.8843 (15) | 0.3821 (12) | 0.089 (2)* | 0.20 |
F8B | 0.0406 (16) | 0.9796 (15) | 0.1478 (12) | 0.089 (2)* | 0.20 |
F9B | 0.1655 (15) | 0.9891 (15) | 0.2274 (14) | 0.089 (2)* | 0.20 |
F10B | −0.0445 (14) | 0.8739 (13) | 0.3022 (12) | 0.089 (2)* | 0.20 |
F11B | 0.1585 (15) | 0.8201 (13) | 0.2388 (13) | 0.089 (2)* | 0.20 |
F12B | −0.0408 (16) | 1.0478 (14) | 0.2833 (15) | 0.089 (2)* | 0.20 |
O50 | 0.0653 (3) | 0.2800 (3) | 0.9581 (2) | 0.0622 (9) | |
C50 | 0.1527 (3) | 0.1977 (3) | 0.9480 (2) | 0.0347 (7) | |
C51 | 0.1551 (4) | 0.1255 (5) | 0.8873 (4) | 0.0617 (12) | |
H51A | 0.0707 | 0.1343 | 0.8860 | 0.093* | |
H51B | 0.1970 | 0.0447 | 0.9207 | 0.093* | |
H51C | 0.1990 | 0.1494 | 0.8149 | 0.093* | |
C52 | 0.2628 (3) | 0.1659 (3) | 0.9939 (3) | 0.0416 (8) | |
H52A | 0.3336 | 0.1739 | 0.9367 | 0.062* | |
H52B | 0.2803 | 0.0860 | 1.0387 | 0.062* | |
H52C | 0.2471 | 0.2168 | 1.0363 | 0.062* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1 | 0.01439 (12) | 0.01498 (12) | 0.01493 (12) | −0.00371 (8) | −0.00327 (8) | −0.00059 (8) |
O2 | 0.0213 (10) | 0.0265 (10) | 0.0192 (10) | −0.0087 (8) | −0.0004 (8) | −0.0044 (8) |
N1 | 0.0155 (11) | 0.0200 (11) | 0.0173 (11) | −0.0052 (9) | −0.0026 (9) | −0.0006 (9) |
N2 | 0.0180 (11) | 0.0190 (11) | 0.0152 (11) | −0.0055 (9) | −0.0006 (9) | −0.0018 (9) |
N3 | 0.0195 (12) | 0.0168 (11) | 0.0207 (12) | −0.0068 (9) | −0.0028 (9) | −0.0006 (9) |
N4 | 0.0180 (11) | 0.0168 (11) | 0.0160 (11) | −0.0061 (9) | −0.0026 (9) | −0.0008 (9) |
N5 | 0.0190 (12) | 0.0148 (11) | 0.0191 (11) | −0.0048 (9) | −0.0044 (9) | 0.0000 (9) |
C1 | 0.0177 (13) | 0.0199 (13) | 0.0223 (14) | −0.0068 (11) | −0.0045 (11) | −0.0018 (11) |
C2 | 0.0201 (14) | 0.0144 (12) | 0.0186 (13) | −0.0036 (10) | −0.0093 (12) | −0.0018 (10) |
C3 | 0.0200 (14) | 0.0234 (14) | 0.0226 (14) | −0.0075 (11) | −0.0039 (11) | −0.0043 (11) |
C4 | 0.0267 (16) | 0.0338 (16) | 0.0252 (15) | −0.0114 (13) | −0.0082 (12) | −0.0048 (13) |
C5 | 0.0240 (15) | 0.0328 (17) | 0.0285 (16) | −0.0052 (13) | −0.0123 (13) | −0.0008 (13) |
C6 | 0.0223 (15) | 0.0232 (14) | 0.0272 (15) | −0.0021 (12) | −0.0070 (12) | −0.0013 (12) |
C7 | 0.0190 (13) | 0.0213 (14) | 0.0170 (13) | −0.0061 (11) | −0.0015 (11) | −0.0002 (11) |
C8 | 0.0182 (13) | 0.0199 (13) | 0.0155 (13) | −0.0054 (11) | −0.0006 (10) | 0.0002 (11) |
C9 | 0.0266 (15) | 0.0191 (14) | 0.0239 (15) | −0.0017 (12) | −0.0045 (12) | −0.0009 (12) |
C10 | 0.0357 (17) | 0.0183 (14) | 0.0297 (16) | −0.0067 (13) | −0.0036 (13) | −0.0045 (12) |
C11 | 0.0343 (17) | 0.0272 (15) | 0.0253 (15) | −0.0130 (13) | −0.0029 (13) | −0.0081 (12) |
C12 | 0.0232 (14) | 0.0234 (14) | 0.0187 (14) | −0.0074 (11) | −0.0040 (11) | −0.0018 (11) |
C13 | 0.0208 (14) | 0.0221 (14) | 0.0273 (15) | −0.0082 (11) | −0.0042 (12) | −0.0029 (12) |
C14 | 0.0199 (15) | 0.0267 (15) | 0.0369 (17) | −0.0055 (12) | −0.0002 (13) | −0.0082 (13) |
C15 | 0.0267 (16) | 0.0295 (16) | 0.0309 (16) | −0.0060 (13) | 0.0031 (13) | −0.0123 (13) |
C16 | 0.0267 (15) | 0.0225 (14) | 0.0239 (15) | −0.0065 (12) | −0.0012 (12) | −0.0061 (12) |
C17 | 0.0225 (14) | 0.0171 (13) | 0.0204 (14) | −0.0084 (11) | −0.0012 (11) | −0.0003 (11) |
C18 | 0.0221 (14) | 0.0163 (13) | 0.0185 (13) | −0.0072 (11) | −0.0006 (11) | −0.0008 (11) |
C19 | 0.0294 (16) | 0.0255 (14) | 0.0160 (14) | −0.0094 (12) | −0.0012 (12) | −0.0024 (11) |
C20 | 0.0294 (16) | 0.0294 (15) | 0.0170 (14) | −0.0080 (13) | −0.0080 (12) | 0.0008 (12) |
C21 | 0.0230 (14) | 0.0239 (14) | 0.0209 (14) | −0.0040 (12) | −0.0062 (12) | −0.0007 (12) |
C22 | 0.0183 (13) | 0.0193 (13) | 0.0191 (13) | −0.0065 (11) | −0.0038 (11) | −0.0001 (11) |
C23 | 0.0197 (13) | 0.0162 (12) | 0.0168 (13) | −0.0054 (10) | −0.0046 (11) | 0.0012 (10) |
C24 | 0.0192 (14) | 0.0203 (13) | 0.0211 (14) | −0.0053 (11) | −0.0063 (11) | −0.0016 (11) |
C25 | 0.0191 (14) | 0.0206 (14) | 0.0260 (15) | −0.0035 (11) | −0.0030 (11) | −0.0031 (12) |
C26 | 0.0267 (15) | 0.0198 (14) | 0.0235 (14) | −0.0054 (11) | −0.0033 (12) | −0.0058 (11) |
C27 | 0.0260 (15) | 0.0159 (13) | 0.0234 (14) | −0.0054 (11) | −0.0070 (12) | −0.0035 (11) |
O40 | 0.0364 (14) | 0.0502 (15) | 0.0561 (16) | −0.0210 (12) | −0.0051 (12) | −0.0203 (13) |
C40 | 0.0238 (16) | 0.0280 (15) | 0.0383 (18) | −0.0015 (12) | −0.0070 (13) | −0.0185 (14) |
C41 | 0.037 (2) | 0.063 (3) | 0.044 (2) | 0.0073 (18) | −0.0155 (17) | −0.0303 (19) |
C42 | 0.0341 (18) | 0.046 (2) | 0.0382 (19) | −0.0084 (15) | −0.0054 (15) | −0.0184 (16) |
P1 | 0.0227 (4) | 0.0212 (4) | 0.0314 (4) | −0.0070 (3) | −0.0060 (3) | −0.0057 (3) |
F1 | 0.0351 (10) | 0.0363 (10) | 0.0274 (9) | −0.0154 (8) | −0.0001 (8) | −0.0126 (8) |
F2 | 0.0327 (10) | 0.0355 (10) | 0.0733 (15) | −0.0047 (8) | −0.0189 (10) | −0.0278 (10) |
F3A | 0.006 (2) | 0.022 (2) | 0.025 (3) | −0.0038 (18) | 0.000 (2) | −0.005 (2) |
F4A | 0.022 (2) | 0.016 (2) | 0.054 (4) | 0.0027 (18) | −0.024 (3) | −0.005 (3) |
F5A | 0.015 (3) | 0.037 (3) | 0.015 (2) | −0.012 (2) | 0.004 (2) | −0.008 (2) |
F6A | 0.048 (4) | 0.035 (3) | 0.030 (2) | −0.028 (3) | −0.014 (3) | 0.017 (2) |
P2A | 0.0277 (6) | 0.0239 (5) | 0.0208 (5) | −0.0078 (5) | −0.0093 (5) | −0.0035 (4) |
F7A | 0.078 (2) | 0.0492 (16) | 0.0276 (13) | −0.0340 (15) | −0.0324 (14) | 0.0076 (11) |
F8A | 0.0516 (16) | 0.0407 (15) | 0.0359 (14) | −0.0206 (12) | −0.0279 (12) | 0.0120 (11) |
F9A | 0.0302 (13) | 0.0531 (16) | 0.0650 (18) | −0.0028 (11) | −0.0085 (12) | −0.0376 (14) |
F10A | 0.0320 (17) | 0.095 (3) | 0.081 (2) | −0.0231 (19) | 0.0170 (15) | −0.055 (2) |
F11A | 0.0686 (18) | 0.0412 (14) | 0.0318 (13) | −0.0337 (13) | −0.0257 (12) | 0.0029 (11) |
F12A | 0.0329 (12) | 0.0301 (12) | 0.0373 (14) | −0.0103 (10) | −0.0059 (10) | −0.0134 (10) |
O50 | 0.0449 (16) | 0.0593 (18) | 0.0367 (15) | 0.0175 (14) | −0.0023 (12) | −0.0039 (13) |
C50 | 0.0268 (17) | 0.0412 (19) | 0.0216 (15) | −0.0060 (14) | −0.0020 (13) | −0.0003 (14) |
C51 | 0.047 (2) | 0.095 (4) | 0.055 (3) | −0.026 (2) | −0.007 (2) | −0.033 (3) |
C52 | 0.0383 (19) | 0.046 (2) | 0.040 (2) | −0.0192 (16) | −0.0112 (16) | −0.0022 (16) |
Ru1—N1 | 2.079 (2) | C21—H21 | 0.9500 |
Ru1—N2 | 2.141 (2) | C22—C23 | 1.481 (4) |
Ru1—N3 | 2.145 (2) | C23—C24 | 1.380 (4) |
Ru1—N4 | 2.048 (2) | C24—C25 | 1.383 (4) |
Ru1—C1 | 2.108 (3) | C24—H24 | 0.9500 |
Ru1—C2 | 1.846 (3) | C25—C26 | 1.376 (4) |
O2—C2 | 1.153 (3) | C25—H25 | 0.9500 |
N1—C3 | 1.337 (4) | C26—C27 | 1.374 (4) |
N1—C7 | 1.365 (4) | C26—H26 | 0.9500 |
N2—C12 | 1.338 (4) | C27—H27 | 0.9500 |
N2—C8 | 1.355 (4) | O40—C40 | 1.205 (4) |
N3—C13 | 1.337 (4) | C40—C41 | 1.488 (5) |
N3—C17 | 1.359 (4) | C40—C42 | 1.493 (5) |
N4—C22 | 1.348 (4) | C41—H41A | 0.9800 |
N4—C18 | 1.360 (4) | C41—H41B | 0.9800 |
N5—C27 | 1.350 (4) | C41—H41C | 0.9800 |
N5—C23 | 1.374 (4) | C42—H42A | 0.9800 |
N5—C1 | 1.510 (3) | C42—H42B | 0.9800 |
C1—H1A | 0.9900 | C42—H42C | 0.9800 |
C1—H1B | 0.9900 | P1—F5B | 1.489 (12) |
C3—C4 | 1.382 (4) | P1—F3C | 1.564 (12) |
C3—H3 | 0.9500 | P1—F3B | 1.554 (14) |
C4—C5 | 1.382 (4) | P1—F6A | 1.573 (4) |
C4—H4 | 0.9500 | P1—F6C | 1.580 (12) |
C5—C6 | 1.386 (5) | P1—F5C | 1.604 (12) |
C5—H5 | 0.9500 | P1—F1 | 1.6031 (18) |
C6—C7 | 1.390 (4) | P1—F4A | 1.606 (4) |
C6—H6 | 0.9500 | P1—F2 | 1.607 (2) |
C7—C8 | 1.471 (4) | P1—F4C | 1.611 (11) |
C8—C9 | 1.395 (4) | P1—F4B | 1.636 (11) |
C9—C10 | 1.379 (5) | P1—F5A | 1.637 (4) |
C9—H9 | 0.9500 | P2A—F11A | 1.590 (2) |
C10—C11 | 1.385 (4) | P2A—F9A | 1.601 (3) |
C10—H10 | 0.9500 | P2A—F8A | 1.596 (2) |
C11—C12 | 1.378 (4) | P2A—F7A | 1.601 (2) |
C11—H11 | 0.9500 | P2A—F10A | 1.583 (3) |
C12—H12 | 0.9500 | P2A—F12A | 1.598 (2) |
C13—C14 | 1.385 (4) | P2B—F7B | 1.514 (15) |
C13—H13 | 0.9500 | P2B—F12B | 1.554 (15) |
C14—C15 | 1.381 (5) | P2B—F10B | 1.557 (14) |
C14—H14 | 0.9500 | P2B—F9B | 1.606 (15) |
C15—C16 | 1.382 (4) | P2B—F11B | 1.621 (14) |
C15—H15 | 0.9500 | P2B—F8B | 1.631 (15) |
C16—C17 | 1.390 (4) | O50—C50 | 1.200 (4) |
C16—H16 | 0.9500 | C50—C51 | 1.476 (6) |
C17—C18 | 1.478 (4) | C50—C52 | 1.490 (5) |
C18—C19 | 1.383 (4) | C51—H51A | 0.9800 |
C19—C20 | 1.384 (4) | C51—H51B | 0.9800 |
C19—H19 | 0.9500 | C51—H51C | 0.9800 |
C20—C21 | 1.382 (4) | C52—H52A | 0.9800 |
C20—H20 | 0.9500 | C52—H52B | 0.9800 |
C21—C22 | 1.390 (4) | C52—H52C | 0.9800 |
N4—Ru1—C2 | 101.69 (10) | C26—C25—C24 | 118.8 (3) |
N1—Ru1—C2 | 90.42 (10) | C26—C25—H25 | 120.6 |
N1—Ru1—N2 | 77.12 (9) | C24—C25—H25 | 120.6 |
N1—Ru1—N4 | 167.70 (9) | C27—C26—C25 | 119.4 (3) |
N2—Ru1—N3 | 80.53 (8) | C27—C26—H26 | 120.3 |
N3—Ru1—N4 | 76.52 (9) | C25—C26—H26 | 120.3 |
N1—Ru1—C1 | 104.65 (10) | N5—C27—C26 | 121.9 (3) |
N2—Ru1—C1 | 178.13 (10) | N5—C27—H27 | 119.1 |
N3—Ru1—C1 | 98.77 (10) | C26—C27—H27 | 119.1 |
N3—Ru1—C2 | 171.23 (10) | O40—C40—C41 | 121.1 (3) |
N4—Ru1—C1 | 77.92 (10) | O40—C40—C42 | 122.1 (3) |
C1—Ru1—C2 | 89.16 (11) | C41—C40—C42 | 116.8 (3) |
C2—Ru1—N2 | 91.43 (10) | C40—C41—H41A | 109.5 |
N4—Ru1—N2 | 100.23 (9) | C40—C41—H41B | 109.5 |
N1—Ru1—N3 | 91.19 (9) | H41A—C41—H41B | 109.5 |
C3—N1—C7 | 119.2 (2) | C40—C41—H41C | 109.5 |
C3—N1—Ru1 | 124.22 (19) | H41A—C41—H41C | 109.5 |
C7—N1—Ru1 | 116.18 (18) | H41B—C41—H41C | 109.5 |
C12—N2—C8 | 119.3 (2) | C40—C42—H42A | 109.5 |
C12—N2—Ru1 | 125.65 (19) | C40—C42—H42B | 109.5 |
C8—N2—Ru1 | 115.00 (18) | H42A—C42—H42B | 109.5 |
C13—N3—C17 | 118.9 (2) | C40—C42—H42C | 109.5 |
C13—N3—Ru1 | 126.7 (2) | H42A—C42—H42C | 109.5 |
C17—N3—Ru1 | 111.42 (18) | H42B—C42—H42C | 109.5 |
C22—N4—C18 | 118.6 (2) | O50—C50—C51 | 120.5 (4) |
C22—N4—Ru1 | 125.52 (18) | O50—C50—C52 | 121.8 (4) |
C18—N4—Ru1 | 115.75 (18) | C51—C50—C52 | 117.7 (3) |
C27—N5—C23 | 119.6 (2) | C50—C52—H52A | 109.5 |
C27—N5—C1 | 118.5 (2) | C50—C52—H52B | 109.5 |
C23—N5—C1 | 121.6 (2) | H52A—C52—H52B | 109.5 |
Ru1—C1—N5 | 107.35 (16) | C50—C52—H52C | 109.5 |
N5—C1—H1A | 110.2 | H52A—C52—H52C | 109.5 |
Ru1—C1—H1A | 110.2 | H52B—C52—H52C | 109.5 |
N5—C1—H1B | 110.2 | C50—C51—H51A | 109.5 |
Ru1—C1—H1B | 110.2 | C50—C51—H51B | 109.5 |
H1A—C1—H1B | 108.5 | H51A—C51—H51B | 109.5 |
Ru1—C2—O2 | 176.5 (2) | C50—C51—H51C | 109.5 |
N1—C3—C4 | 122.3 (3) | H51A—C51—H51C | 109.5 |
N1—C3—H3 | 118.9 | H51B—C51—H51C | 109.5 |
C4—C3—H3 | 118.9 | F5B—P1—F3B | 92.9 (6) |
C5—C4—C3 | 119.2 (3) | F3C—P1—F6C | 92.4 (6) |
C5—C4—H4 | 120.4 | F3C—P1—F5C | 89.4 (6) |
C3—C4—H4 | 120.4 | F6C—P1—F5C | 177.0 (5) |
C4—C5—C6 | 119.0 (3) | F5B—P1—F1 | 91.2 (4) |
C4—C5—H5 | 120.5 | F3C—P1—F1 | 87.8 (4) |
C6—C5—H5 | 120.5 | F3B—P1—F1 | 89.1 (4) |
C5—C6—C7 | 119.5 (3) | F6A—P1—F1 | 93.0 (2) |
C5—C6—H6 | 120.2 | F6C—P1—F1 | 91.9 (4) |
C7—C6—H6 | 120.2 | F5C—P1—F1 | 85.8 (4) |
N1—C7—C6 | 120.8 (3) | F6A—P1—F4A | 92.3 (4) |
N1—C7—C8 | 115.5 (2) | F1—P1—F4A | 91.03 (16) |
C6—C7—C8 | 123.7 (3) | F5B—P1—F2 | 88.7 (4) |
N2—C8—C9 | 120.6 (3) | F3C—P1—F2 | 92.4 (4) |
N2—C8—C7 | 114.9 (2) | F3B—P1—F2 | 91.0 (4) |
C9—C8—C7 | 124.5 (3) | F6A—P1—F2 | 87.1 (2) |
C10—C9—C8 | 119.6 (3) | F6C—P1—F2 | 88.1 (4) |
C10—C9—H9 | 120.2 | F5C—P1—F2 | 94.2 (4) |
C8—C9—H9 | 120.2 | F1—P1—F2 | 179.83 (12) |
C9—C10—C11 | 119.2 (3) | F4A—P1—F2 | 88.85 (16) |
C9—C10—H10 | 120.4 | F3C—P1—F4C | 175.8 (6) |
C11—C10—H10 | 120.4 | F6C—P1—F4C | 91.4 (5) |
C12—C11—C10 | 118.8 (3) | F5C—P1—F4C | 86.7 (5) |
C12—C11—H11 | 120.6 | F1—P1—F4C | 90.3 (4) |
C10—C11—H11 | 120.6 | F2—P1—F4C | 89.6 (4) |
N2—C12—C11 | 122.6 (3) | F5B—P1—F4B | 94.9 (6) |
N2—C12—H12 | 118.7 | F3B—P1—F4B | 170.1 (6) |
C11—C12—H12 | 118.7 | F1—P1—F4B | 84.8 (3) |
N3—C13—C14 | 122.6 (3) | F2—P1—F4B | 95.2 (3) |
N3—C13—H13 | 118.7 | F6A—P1—F5A | 175.5 (2) |
C14—C13—H13 | 118.7 | F1—P1—F5A | 91.08 (16) |
C15—C14—C13 | 118.7 (3) | F4A—P1—F5A | 89.6 (3) |
C15—C14—H14 | 120.7 | F2—P1—F5A | 88.80 (17) |
C13—C14—H14 | 120.7 | F11A—P2A—F9A | 89.54 (15) |
C14—C15—C16 | 119.4 (3) | F11A—P2A—F8A | 89.32 (14) |
C14—C15—H15 | 120.3 | F9A—P2A—F8A | 88.90 (16) |
C16—C15—H15 | 120.3 | F11A—P2A—F7A | 89.74 (13) |
C15—C16—C17 | 119.2 (3) | F9A—P2A—F7A | 89.25 (17) |
C15—C16—H16 | 120.4 | F8A—P2A—F7A | 177.93 (19) |
C17—C16—H16 | 120.4 | F11A—P2A—F10A | 91.51 (19) |
N3—C17—C16 | 121.2 (3) | F9A—P2A—F10A | 178.76 (19) |
N3—C17—C18 | 114.3 (2) | F8A—P2A—F10A | 90.45 (19) |
C16—C17—C18 | 124.4 (3) | F7A—P2A—F10A | 91.4 (2) |
N4—C18—C19 | 121.3 (3) | F11A—P2A—F12A | 178.05 (18) |
N4—C18—C17 | 114.2 (2) | F9A—P2A—F12A | 88.57 (15) |
C19—C18—C17 | 124.2 (3) | F8A—P2A—F12A | 90.17 (14) |
C20—C19—C18 | 119.0 (3) | F7A—P2A—F12A | 90.71 (14) |
C20—C19—H19 | 120.5 | F10A—P2A—F12A | 90.38 (16) |
C18—C19—H19 | 120.5 | F7B—P2B—F12B | 96.8 (10) |
C21—C20—C19 | 119.4 (3) | F7B—P2B—F10B | 91.7 (10) |
C21—C20—H20 | 120.3 | F12B—P2B—F10B | 91.3 (10) |
C19—C20—H20 | 120.3 | F7B—P2B—F9B | 92.7 (10) |
C20—C21—C22 | 118.9 (3) | F12B—P2B—F9B | 91.7 (10) |
C20—C21—H21 | 120.6 | F10B—P2B—F9B | 174.3 (9) |
C22—C21—H21 | 120.6 | F7B—P2B—F11B | 91.6 (9) |
N4—C22—C21 | 121.5 (3) | F12B—P2B—F11B | 171.4 (9) |
N4—C22—C23 | 118.1 (2) | F10B—P2B—F11B | 90.0 (9) |
C21—C22—C23 | 120.4 (2) | F9B—P2B—F11B | 86.3 (10) |
N5—C23—C24 | 119.4 (2) | F7B—P2B—F8B | 175.9 (11) |
N5—C23—C22 | 119.3 (2) | F12B—P2B—F8B | 86.4 (10) |
C24—C23—C22 | 121.3 (2) | F10B—P2B—F8B | 90.6 (9) |
C23—C24—C25 | 120.9 (3) | F9B—P2B—F8B | 84.7 (10) |
C23—C24—H24 | 119.6 | F11B—P2B—F8B | 85.1 (9) |
C25—C24—H24 | 119.6 | ||
C2—Ru1—N1—C3 | −86.0 (2) | Ru1—N2—C8—C7 | 6.1 (3) |
N4—Ru1—N1—C3 | 103.8 (4) | N1—C7—C8—N2 | 2.5 (3) |
C1—Ru1—N1—C3 | 3.2 (2) | C6—C7—C8—N2 | −178.1 (3) |
N2—Ru1—N1—C3 | −177.4 (2) | N1—C7—C8—C9 | −175.4 (3) |
N3—Ru1—N1—C3 | 102.6 (2) | C6—C7—C8—C9 | 4.0 (4) |
C2—Ru1—N1—C7 | 101.5 (2) | N2—C8—C9—C10 | −0.8 (4) |
N4—Ru1—N1—C7 | −68.7 (5) | C7—C8—C9—C10 | 177.0 (3) |
C1—Ru1—N1—C7 | −169.26 (19) | C8—C9—C10—C11 | −0.4 (4) |
N2—Ru1—N1—C7 | 10.13 (18) | C9—C10—C11—C12 | 0.8 (5) |
N3—Ru1—N1—C7 | −69.88 (19) | C8—N2—C12—C11 | −1.2 (4) |
C2—Ru1—N2—C12 | 83.8 (2) | Ru1—N2—C12—C11 | 176.0 (2) |
N4—Ru1—N2—C12 | −18.3 (2) | C10—C11—C12—N2 | 0.0 (4) |
N1—Ru1—N2—C12 | 173.9 (2) | C17—N3—C13—C14 | −1.6 (4) |
N3—Ru1—N2—C12 | −92.6 (2) | Ru1—N3—C13—C14 | 157.0 (2) |
C2—Ru1—N2—C8 | −98.8 (2) | N3—C13—C14—C15 | −0.5 (4) |
N4—Ru1—N2—C8 | 159.06 (18) | C13—C14—C15—C16 | 1.7 (5) |
N1—Ru1—N2—C8 | −8.68 (18) | C14—C15—C16—C17 | −0.8 (4) |
N3—Ru1—N2—C8 | 84.74 (19) | C13—N3—C17—C16 | 2.6 (4) |
N4—Ru1—N3—C13 | 175.1 (2) | Ru1—N3—C17—C16 | −159.2 (2) |
N1—Ru1—N3—C13 | −5.2 (2) | C13—N3—C17—C18 | −173.8 (2) |
C1—Ru1—N3—C13 | 99.8 (2) | Ru1—N3—C17—C18 | 24.4 (3) |
N2—Ru1—N3—C13 | −81.9 (2) | C15—C16—C17—N3 | −1.4 (4) |
N4—Ru1—N3—C17 | −24.94 (18) | C15—C16—C17—C18 | 174.6 (3) |
N1—Ru1—N3—C17 | 154.80 (18) | C22—N4—C18—C19 | −12.3 (4) |
C1—Ru1—N3—C17 | −100.18 (19) | Ru1—N4—C18—C19 | 171.2 (2) |
N2—Ru1—N3—C17 | 78.07 (18) | C22—N4—C18—C17 | 161.0 (2) |
C2—Ru1—N4—C22 | 34.4 (2) | Ru1—N4—C18—C17 | −15.5 (3) |
N1—Ru1—N4—C22 | −155.6 (4) | N3—C17—C18—N4 | −7.0 (3) |
C1—Ru1—N4—C22 | −52.2 (2) | C16—C17—C18—N4 | 176.8 (3) |
N2—Ru1—N4—C22 | 128.0 (2) | N3—C17—C18—C19 | 166.2 (3) |
N3—Ru1—N4—C22 | −154.4 (2) | C16—C17—C18—C19 | −10.1 (4) |
C2—Ru1—N4—C18 | −149.37 (19) | N4—C18—C19—C20 | 4.4 (4) |
N1—Ru1—N4—C18 | 20.6 (5) | C17—C18—C19—C20 | −168.3 (3) |
C1—Ru1—N4—C18 | 124.0 (2) | C18—C19—C20—C21 | 4.8 (4) |
N2—Ru1—N4—C18 | −55.75 (19) | C19—C20—C21—C22 | −6.0 (4) |
N3—Ru1—N4—C18 | 21.83 (18) | C18—N4—C22—C21 | 11.1 (4) |
C27—N5—C1—Ru1 | 121.7 (2) | Ru1—N4—C22—C21 | −172.7 (2) |
C23—N5—C1—Ru1 | −51.7 (3) | C18—N4—C22—C23 | −166.1 (2) |
C2—Ru1—C1—N5 | −36.20 (18) | Ru1—N4—C22—C23 | 10.1 (3) |
N4—Ru1—C1—N5 | 65.95 (17) | C20—C21—C22—N4 | −2.1 (4) |
N1—Ru1—C1—N5 | −126.42 (17) | C20—C21—C22—C23 | 175.1 (3) |
N3—Ru1—C1—N5 | 140.03 (17) | C27—N5—C23—C24 | 0.3 (4) |
C7—N1—C3—C4 | 1.9 (4) | C1—N5—C23—C24 | 173.7 (2) |
Ru1—N1—C3—C4 | −170.4 (2) | C27—N5—C23—C22 | 178.2 (2) |
N1—C3—C4—C5 | −0.1 (4) | C1—N5—C23—C22 | −8.5 (4) |
C3—C4—C5—C6 | −1.1 (5) | N4—C22—C23—N5 | 34.0 (4) |
C4—C5—C6—C7 | 0.5 (5) | C21—C22—C23—N5 | −143.2 (3) |
C3—N1—C7—C6 | −2.5 (4) | N4—C22—C23—C24 | −148.2 (3) |
Ru1—N1—C7—C6 | 170.4 (2) | C21—C22—C23—C24 | 34.5 (4) |
C3—N1—C7—C8 | 176.9 (2) | N5—C23—C24—C25 | −1.6 (4) |
Ru1—N1—C7—C8 | −10.2 (3) | C22—C23—C24—C25 | −179.4 (2) |
C5—C6—C7—N1 | 1.3 (4) | C23—C24—C25—C26 | 1.5 (4) |
C5—C6—C7—C8 | −178.0 (3) | C24—C25—C26—C27 | −0.2 (4) |
C12—N2—C8—C9 | 1.6 (4) | C23—N5—C27—C26 | 1.0 (4) |
Ru1—N2—C8—C9 | −175.9 (2) | C1—N5—C27—C26 | −172.5 (2) |
C12—N2—C8—C7 | −176.4 (2) | C25—C26—C27—N5 | −1.1 (4) |
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