Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049154/ng2156sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049154/ng2156Isup2.hkl |
CCDC reference: 630191
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- R factor = 0.024
- wR factor = 0.067
- Data-to-parameter ratio = 18.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.03 From the CIF: _reflns_number_total 3490 Count of symmetry unique reflns 2099 Completeness (_total/calc) 166.27% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1391 Fraction of Friedel pairs measured 0.663 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP in SHELTLTL (Bruker, 1998); software used to prepare material for publication: SHELXL97.
[Cr(C9H14Si)2] | F(000) = 752 |
Mr = 352.58 | Dx = 1.270 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 4816 reflections |
a = 6.4586 (2) Å | θ = 2.7–26.0° |
b = 16.7064 (6) Å | µ = 0.74 mm−1 |
c = 17.0965 (6) Å | T = 100 K |
V = 1844.71 (11) Å3 | Needle, orange |
Z = 4 | 0.25 × 0.09 × 0.04 mm |
Bruker APEX2 area-detector diffractometer | 3490 independent reflections |
Radiation source: rotating anode | 3230 reflections with I > 2σ(I) |
Multi-layer mirror monochromator | Rint = 0.030 |
φ and ω scans | θmax = 26.0°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −7→7 |
Tmin = 0.836, Tmax = 0.975 | k = −20→18 |
8279 measured reflections | l = −20→17 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.024 | H-atom parameters constrained |
wR(F2) = 0.067 | w = 1/[σ2(Fo2) + (0.0304P)2 + 0.1864P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.002 |
3490 reflections | Δρmax = 0.37 e Å−3 |
190 parameters | Δρmin = −0.22 e Å−3 |
0 restraints | Absolute structure: Flack (1983), 1446 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.003 (17) |
Experimental. 1H NMR (200 MHz, C6D6, 298 K): δ 0.27 (s, 18H, SiMe3), 4.21–4.26 (m, 4H, C6H5), 4.34 (m, 6H, C6H5). |
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. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Cr1 | 0.20358 (5) | 0.401401 (19) | 0.382439 (18) | 0.01051 (9) | |
Si1 | 0.17410 (10) | 0.19701 (3) | 0.29508 (3) | 0.01382 (14) | |
C1 | 0.3158 (4) | 0.22168 (14) | 0.20288 (12) | 0.0223 (5) | |
H1A | 0.2833 | 0.1816 | 0.1629 | 0.033* | |
H1B | 0.4652 | 0.2216 | 0.2130 | 0.033* | |
H1C | 0.2733 | 0.2747 | 0.1844 | 0.033* | |
Si2 | 0.23039 (9) | 0.59753 (3) | 0.47780 (3) | 0.01335 (13) | |
C2 | 0.2631 (4) | 0.09619 (12) | 0.32887 (13) | 0.0220 (5) | |
H2A | 0.2349 | 0.0564 | 0.2881 | 0.033* | |
H2B | 0.1889 | 0.0815 | 0.3767 | 0.033* | |
H2C | 0.4122 | 0.0979 | 0.3395 | 0.033* | |
C3 | −0.1104 (4) | 0.19395 (14) | 0.27602 (13) | 0.0202 (5) | |
H3A | −0.1396 | 0.1549 | 0.2347 | 0.030* | |
H3B | −0.1578 | 0.2470 | 0.2594 | 0.030* | |
H3C | −0.1832 | 0.1783 | 0.3239 | 0.030* | |
C4 | 0.5089 (3) | 0.58934 (13) | 0.50617 (13) | 0.0187 (5) | |
H4A | 0.5369 | 0.6250 | 0.5504 | 0.028* | |
H4B | 0.5962 | 0.6046 | 0.4617 | 0.028* | |
H4C | 0.5398 | 0.5340 | 0.5213 | 0.028* | |
C5 | 0.1763 (4) | 0.70327 (13) | 0.44853 (13) | 0.0219 (5) | |
H5A | 0.2048 | 0.7390 | 0.4927 | 0.033* | |
H5B | 0.0306 | 0.7084 | 0.4332 | 0.033* | |
H5C | 0.2650 | 0.7179 | 0.4043 | 0.033* | |
C6 | 0.0646 (4) | 0.57160 (14) | 0.56335 (13) | 0.0218 (5) | |
H6A | 0.0957 | 0.6079 | 0.6068 | 0.033* | |
H6B | 0.0925 | 0.5163 | 0.5794 | 0.033* | |
H6C | −0.0815 | 0.5769 | 0.5488 | 0.033* | |
C11 | 0.2297 (3) | 0.27179 (11) | 0.37406 (12) | 0.0132 (4) | |
C12 | 0.4284 (3) | 0.30704 (12) | 0.38292 (13) | 0.0144 (4) | |
H12A | 0.5341 | 0.2945 | 0.3463 | 0.017* | |
C13 | 0.4725 (4) | 0.36016 (13) | 0.44463 (13) | 0.0162 (5) | |
H13A | 0.6070 | 0.3826 | 0.4496 | 0.019* | |
C14 | 0.3164 (4) | 0.37998 (12) | 0.49899 (12) | 0.0161 (5) | |
H14A | 0.3455 | 0.4158 | 0.5407 | 0.019* | |
C15 | 0.1182 (4) | 0.34670 (12) | 0.49122 (13) | 0.0161 (5) | |
H15A | 0.0124 | 0.3602 | 0.5275 | 0.019* | |
C16 | 0.0762 (3) | 0.29299 (12) | 0.42935 (12) | 0.0138 (5) | |
H16A | −0.0585 | 0.2706 | 0.4248 | 0.017* | |
C21 | 0.1759 (3) | 0.52965 (11) | 0.39308 (12) | 0.0131 (4) | |
C22 | 0.3324 (4) | 0.51008 (12) | 0.33785 (12) | 0.0151 (5) | |
H22A | 0.4666 | 0.5327 | 0.3434 | 0.018* | |
C23 | 0.2924 (4) | 0.45752 (12) | 0.27475 (12) | 0.0170 (5) | |
H23A | 0.3991 | 0.4451 | 0.2385 | 0.020* | |
C24 | 0.0946 (4) | 0.42359 (13) | 0.26570 (13) | 0.0181 (5) | |
H24A | 0.0676 | 0.3884 | 0.2233 | 0.022* | |
C25 | −0.0630 (4) | 0.44184 (13) | 0.31945 (13) | 0.0171 (5) | |
H25A | −0.1963 | 0.4186 | 0.3136 | 0.021* | |
C26 | −0.0236 (3) | 0.49469 (12) | 0.38218 (13) | 0.0137 (4) | |
H26A | −0.1319 | 0.5072 | 0.4178 | 0.016* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.01369 (17) | 0.00839 (15) | 0.00944 (17) | 0.00043 (13) | −0.00031 (13) | 0.00023 (12) |
Si1 | 0.0150 (3) | 0.0126 (3) | 0.0139 (3) | 0.0010 (2) | −0.0016 (2) | −0.0032 (2) |
C1 | 0.0204 (13) | 0.0269 (12) | 0.0195 (12) | 0.0024 (10) | 0.0026 (11) | −0.0044 (9) |
Si2 | 0.0152 (3) | 0.0108 (3) | 0.0140 (3) | 0.0009 (2) | −0.0007 (2) | −0.0008 (2) |
C2 | 0.0292 (15) | 0.0122 (10) | 0.0246 (12) | 0.0020 (11) | −0.0062 (10) | −0.0044 (10) |
C3 | 0.0176 (12) | 0.0214 (12) | 0.0215 (13) | −0.0020 (10) | −0.0029 (9) | −0.0049 (10) |
C4 | 0.0178 (12) | 0.0152 (12) | 0.0231 (12) | −0.0009 (9) | −0.0024 (9) | −0.0004 (10) |
C5 | 0.0303 (14) | 0.0151 (11) | 0.0204 (12) | 0.0060 (11) | −0.0051 (10) | −0.0024 (9) |
C6 | 0.0206 (14) | 0.0263 (13) | 0.0183 (13) | −0.0028 (10) | 0.0007 (10) | −0.0035 (10) |
C11 | 0.0194 (12) | 0.0072 (9) | 0.0130 (11) | 0.0015 (8) | −0.0018 (9) | 0.0009 (8) |
C12 | 0.0156 (11) | 0.0108 (10) | 0.0168 (12) | 0.0043 (9) | −0.0001 (9) | 0.0024 (9) |
C13 | 0.0173 (13) | 0.0108 (10) | 0.0205 (12) | −0.0001 (9) | −0.0071 (9) | 0.0025 (9) |
C14 | 0.0257 (13) | 0.0112 (10) | 0.0115 (10) | 0.0009 (9) | −0.0054 (10) | 0.0011 (8) |
C15 | 0.0245 (13) | 0.0123 (11) | 0.0116 (11) | 0.0033 (9) | 0.0026 (9) | 0.0025 (9) |
C16 | 0.0169 (12) | 0.0096 (10) | 0.0149 (11) | −0.0016 (9) | 0.0015 (9) | 0.0036 (9) |
C21 | 0.0165 (11) | 0.0084 (10) | 0.0143 (11) | 0.0017 (8) | 0.0010 (9) | 0.0017 (8) |
C22 | 0.0204 (13) | 0.0095 (10) | 0.0154 (12) | −0.0012 (9) | 0.0011 (10) | 0.0042 (8) |
C23 | 0.0275 (13) | 0.0128 (10) | 0.0106 (11) | 0.0016 (10) | 0.0031 (10) | 0.0041 (8) |
C24 | 0.0315 (14) | 0.0126 (11) | 0.0103 (12) | 0.0037 (10) | −0.0067 (10) | 0.0009 (8) |
C25 | 0.0187 (13) | 0.0143 (11) | 0.0183 (12) | 0.0023 (9) | −0.0073 (10) | 0.0024 (9) |
C26 | 0.0122 (11) | 0.0132 (10) | 0.0158 (12) | 0.0038 (8) | −0.0021 (9) | 0.0003 (9) |
Cr1—C22 | 2.138 (2) | C4—H4B | 0.9800 |
Cr1—C25 | 2.140 (2) | C4—H4C | 0.9800 |
Cr1—C26 | 2.140 (2) | C5—H5A | 0.9800 |
Cr1—C12 | 2.143 (2) | C5—H5B | 0.9800 |
Cr1—C23 | 2.144 (2) | C5—H5C | 0.9800 |
Cr1—C15 | 2.144 (2) | C6—H6A | 0.9800 |
Cr1—C16 | 2.145 (2) | C6—H6B | 0.9800 |
Cr1—C24 | 2.148 (2) | C6—H6C | 0.9800 |
Cr1—C13 | 2.150 (2) | C11—C16 | 1.415 (3) |
Cr1—C14 | 2.152 (2) | C11—C12 | 1.420 (3) |
Cr1—C21 | 2.1578 (19) | C12—C13 | 1.408 (3) |
Cr1—C11 | 2.1766 (19) | C12—H12A | 0.9500 |
Si1—C3 | 1.867 (2) | C13—C14 | 1.411 (3) |
Si1—C1 | 1.869 (2) | C13—H13A | 0.9500 |
Si1—C2 | 1.871 (2) | C14—C15 | 1.402 (3) |
Si1—C11 | 1.874 (2) | C14—H14A | 0.9500 |
C1—H1A | 0.9800 | C15—C16 | 1.413 (3) |
C1—H1B | 0.9800 | C15—H15A | 0.9500 |
C1—H1C | 0.9800 | C16—H16A | 0.9500 |
Si2—C6 | 1.864 (2) | C21—C22 | 1.422 (3) |
Si2—C4 | 1.868 (2) | C21—C26 | 1.427 (3) |
Si2—C5 | 1.869 (2) | C22—C23 | 1.415 (3) |
Si2—C21 | 1.873 (2) | C22—H22A | 0.9500 |
C2—H2A | 0.9800 | C23—C24 | 1.406 (3) |
C2—H2B | 0.9800 | C23—H23A | 0.9500 |
C2—H2C | 0.9800 | C24—C25 | 1.405 (3) |
C3—H3A | 0.9800 | C24—H24A | 0.9500 |
C3—H3B | 0.9800 | C25—C26 | 1.412 (3) |
C3—H3C | 0.9800 | C25—H25A | 0.9500 |
C4—H4A | 0.9800 | C26—H26A | 0.9500 |
C22—Cr1—C25 | 82.28 (9) | Si1—C3—H3C | 109.5 |
C22—Cr1—C26 | 69.37 (9) | H3A—C3—H3C | 109.5 |
C25—Cr1—C26 | 38.53 (8) | H3B—C3—H3C | 109.5 |
C22—Cr1—C12 | 111.24 (8) | Si2—C4—H4A | 109.5 |
C25—Cr1—C12 | 141.18 (8) | Si2—C4—H4B | 109.5 |
C26—Cr1—C12 | 179.37 (9) | H4A—C4—H4B | 109.5 |
C22—Cr1—C23 | 38.59 (8) | Si2—C4—H4C | 109.5 |
C25—Cr1—C23 | 69.21 (9) | H4A—C4—H4C | 109.5 |
C26—Cr1—C23 | 82.14 (9) | H4B—C4—H4C | 109.5 |
C12—Cr1—C23 | 98.26 (9) | Si2—C5—H5A | 109.5 |
C22—Cr1—C15 | 140.47 (8) | Si2—C5—H5B | 109.5 |
C25—Cr1—C15 | 111.35 (9) | H5A—C5—H5B | 109.5 |
C26—Cr1—C15 | 97.81 (9) | Si2—C5—H5C | 109.5 |
C12—Cr1—C15 | 81.80 (8) | H5A—C5—H5C | 109.5 |
C23—Cr1—C15 | 179.00 (9) | H5B—C5—H5C | 109.5 |
C22—Cr1—C16 | 178.92 (9) | Si2—C6—H6A | 109.5 |
C25—Cr1—C16 | 98.40 (8) | Si2—C6—H6B | 109.5 |
C26—Cr1—C16 | 110.65 (8) | H6A—C6—H6B | 109.5 |
C12—Cr1—C16 | 68.74 (8) | Si2—C6—H6C | 109.5 |
C23—Cr1—C16 | 142.46 (8) | H6A—C6—H6C | 109.5 |
C15—Cr1—C16 | 38.48 (8) | H6B—C6—H6C | 109.5 |
C22—Cr1—C24 | 69.50 (8) | C16—C11—C12 | 117.27 (19) |
C25—Cr1—C24 | 38.24 (9) | C16—C11—Si1 | 120.91 (16) |
C26—Cr1—C24 | 69.39 (8) | C12—C11—Si1 | 121.78 (16) |
C12—Cr1—C24 | 110.63 (8) | C16—C11—Cr1 | 69.68 (12) |
C23—Cr1—C24 | 38.23 (9) | C12—C11—Cr1 | 69.54 (11) |
C15—Cr1—C24 | 142.66 (9) | Si1—C11—Cr1 | 134.08 (10) |
C16—Cr1—C24 | 111.55 (8) | C13—C12—C11 | 121.6 (2) |
C22—Cr1—C13 | 97.70 (9) | C13—C12—Cr1 | 71.12 (12) |
C25—Cr1—C13 | 179.40 (9) | C11—C12—Cr1 | 72.09 (12) |
C26—Cr1—C13 | 142.01 (8) | C13—C12—H12A | 119.2 |
C12—Cr1—C13 | 38.28 (8) | C11—C12—H12A | 119.2 |
C23—Cr1—C13 | 110.40 (9) | Cr1—C12—H12A | 130.3 |
C15—Cr1—C13 | 69.04 (9) | C12—C13—C14 | 119.8 (2) |
C16—Cr1—C13 | 81.63 (8) | C12—C13—Cr1 | 70.60 (12) |
C24—Cr1—C13 | 141.19 (9) | C14—C13—Cr1 | 70.93 (13) |
C22—Cr1—C14 | 109.85 (8) | C12—C13—H13A | 120.1 |
C25—Cr1—C14 | 142.28 (9) | C14—C13—H13A | 120.1 |
C26—Cr1—C14 | 110.81 (8) | Cr1—C13—H13A | 131.1 |
C12—Cr1—C14 | 69.18 (8) | C15—C14—C13 | 119.8 (2) |
C23—Cr1—C14 | 141.01 (9) | C15—C14—Cr1 | 70.66 (13) |
C15—Cr1—C14 | 38.10 (8) | C13—C14—Cr1 | 70.79 (12) |
C16—Cr1—C14 | 69.10 (8) | C15—C14—H14A | 120.1 |
C24—Cr1—C14 | 179.24 (10) | C13—C14—H14A | 120.1 |
C13—Cr1—C14 | 38.28 (9) | Cr1—C14—H14A | 131.2 |
C22—Cr1—C21 | 38.65 (8) | C14—C15—C16 | 119.9 (2) |
C25—Cr1—C21 | 70.26 (8) | C14—C15—Cr1 | 71.24 (13) |
C26—Cr1—C21 | 38.77 (8) | C16—C15—Cr1 | 70.79 (12) |
C12—Cr1—C21 | 141.83 (8) | C14—C15—H15A | 120.1 |
C23—Cr1—C21 | 70.15 (8) | C16—C15—H15A | 120.1 |
C15—Cr1—C21 | 109.19 (8) | Cr1—C15—H15A | 130.5 |
C16—Cr1—C21 | 140.82 (8) | C15—C16—C11 | 121.6 (2) |
C24—Cr1—C21 | 83.10 (8) | C15—C16—Cr1 | 70.73 (12) |
C13—Cr1—C21 | 110.09 (8) | C11—C16—Cr1 | 72.10 (12) |
C14—Cr1—C21 | 96.61 (8) | C15—C16—H16A | 119.2 |
C22—Cr1—C11 | 142.30 (9) | C11—C16—H16A | 119.2 |
C25—Cr1—C11 | 110.08 (8) | Cr1—C16—H16A | 130.8 |
C26—Cr1—C11 | 141.02 (9) | C22—C21—C26 | 117.47 (19) |
C12—Cr1—C11 | 38.37 (8) | C22—C21—Si2 | 121.28 (17) |
C23—Cr1—C11 | 110.96 (8) | C26—C21—Si2 | 121.24 (16) |
C15—Cr1—C11 | 69.70 (8) | C22—C21—Cr1 | 69.92 (12) |
C16—Cr1—C11 | 38.22 (8) | C26—C21—Cr1 | 69.96 (11) |
C24—Cr1—C11 | 97.81 (8) | Si2—C21—Cr1 | 130.61 (11) |
C13—Cr1—C11 | 69.58 (8) | C23—C22—C21 | 121.3 (2) |
C14—Cr1—C11 | 82.49 (8) | C23—C22—Cr1 | 70.95 (12) |
C21—Cr1—C11 | 178.89 (8) | C21—C22—Cr1 | 71.43 (12) |
C3—Si1—C1 | 109.93 (11) | C23—C22—H22A | 119.4 |
C3—Si1—C2 | 109.37 (11) | C21—C22—H22A | 119.4 |
C1—Si1—C2 | 107.97 (10) | Cr1—C22—H22A | 131.1 |
C3—Si1—C11 | 109.43 (10) | C24—C23—C22 | 120.0 (2) |
C1—Si1—C11 | 111.51 (10) | C24—C23—Cr1 | 71.05 (13) |
C2—Si1—C11 | 108.59 (9) | C22—C23—Cr1 | 70.46 (12) |
Si1—C1—H1A | 109.5 | C24—C23—H23A | 120.0 |
Si1—C1—H1B | 109.5 | C22—C23—H23A | 120.0 |
H1A—C1—H1B | 109.5 | Cr1—C23—H23A | 131.3 |
Si1—C1—H1C | 109.5 | C25—C24—C23 | 119.9 (2) |
H1A—C1—H1C | 109.5 | C25—C24—Cr1 | 70.55 (12) |
H1B—C1—H1C | 109.5 | C23—C24—Cr1 | 70.72 (12) |
C6—Si2—C4 | 109.41 (11) | C25—C24—H24A | 120.0 |
C6—Si2—C5 | 108.81 (11) | C23—C24—H24A | 120.0 |
C4—Si2—C5 | 108.60 (11) | Cr1—C24—H24A | 131.5 |
C6—Si2—C21 | 110.99 (10) | C24—C25—C26 | 120.1 (2) |
C4—Si2—C21 | 109.72 (10) | C24—C25—Cr1 | 71.20 (13) |
C5—Si2—C21 | 109.27 (9) | C26—C25—Cr1 | 70.75 (12) |
Si1—C2—H2A | 109.5 | C24—C25—H25A | 119.9 |
Si1—C2—H2B | 109.5 | C26—C25—H25A | 119.9 |
H2A—C2—H2B | 109.5 | Cr1—C25—H25A | 130.8 |
Si1—C2—H2C | 109.5 | C25—C26—C21 | 121.2 (2) |
H2A—C2—H2C | 109.5 | C25—C26—Cr1 | 70.72 (12) |
H2B—C2—H2C | 109.5 | C21—C26—Cr1 | 71.27 (12) |
Si1—C3—H3A | 109.5 | C25—C26—H26A | 119.4 |
Si1—C3—H3B | 109.5 | C21—C26—H26A | 119.4 |
H3A—C3—H3B | 109.5 | Cr1—C26—H26A | 131.5 |
C3—Si1—C11—C16 | 24.34 (19) | C6—Si2—C21—C22 | −149.92 (17) |
C1—Si1—C11—C16 | 146.18 (17) | C4—Si2—C21—C22 | −28.88 (19) |
C2—Si1—C11—C16 | −94.98 (18) | C5—Si2—C21—C22 | 90.09 (19) |
C3—Si1—C11—C12 | −158.18 (17) | C6—Si2—C21—C26 | 29.2 (2) |
C1—Si1—C11—C12 | −36.3 (2) | C4—Si2—C21—C26 | 150.20 (16) |
C2—Si1—C11—C12 | 82.50 (18) | C5—Si2—C21—C26 | −90.84 (19) |
C3—Si1—C11—Cr1 | −66.60 (18) | C6—Si2—C21—Cr1 | −60.39 (18) |
C1—Si1—C11—Cr1 | 55.24 (19) | C4—Si2—C21—Cr1 | 60.65 (17) |
C2—Si1—C11—Cr1 | 174.08 (15) | C5—Si2—C21—Cr1 | 179.61 (14) |
C22—Cr1—C11—C16 | 178.46 (14) | C25—Cr1—C21—C22 | −102.71 (14) |
C25—Cr1—C11—C16 | −77.72 (14) | C26—Cr1—C21—C22 | −131.01 (19) |
C26—Cr1—C11—C16 | −48.46 (18) | C12—Cr1—C21—C22 | 49.30 (18) |
C12—Cr1—C11—C16 | 131.27 (19) | C23—Cr1—C21—C22 | −28.46 (13) |
C23—Cr1—C11—C16 | −152.37 (13) | C15—Cr1—C21—C22 | 150.74 (13) |
C15—Cr1—C11—C16 | 28.43 (12) | C16—Cr1—C21—C22 | 178.50 (14) |
C24—Cr1—C11—C16 | −115.17 (13) | C24—Cr1—C21—C22 | −65.57 (13) |
C13—Cr1—C11—C16 | 102.81 (14) | C13—Cr1—C21—C22 | 76.77 (14) |
C14—Cr1—C11—C16 | 65.54 (13) | C14—Cr1—C21—C22 | 113.73 (14) |
C22—Cr1—C11—C12 | 47.18 (19) | C22—Cr1—C21—C26 | 131.01 (19) |
C25—Cr1—C11—C12 | 151.01 (13) | C25—Cr1—C21—C26 | 28.30 (13) |
C26—Cr1—C11—C12 | −179.73 (14) | C12—Cr1—C21—C26 | −179.70 (14) |
C23—Cr1—C11—C12 | 76.36 (15) | C23—Cr1—C21—C26 | 102.55 (14) |
C15—Cr1—C11—C12 | −102.84 (14) | C15—Cr1—C21—C26 | −78.25 (14) |
C16—Cr1—C11—C12 | −131.27 (19) | C16—Cr1—C21—C26 | −50.49 (18) |
C24—Cr1—C11—C12 | 113.56 (14) | C24—Cr1—C21—C26 | 65.44 (13) |
C13—Cr1—C11—C12 | −28.46 (13) | C13—Cr1—C21—C26 | −152.22 (13) |
C14—Cr1—C11—C12 | −65.73 (13) | C14—Cr1—C21—C26 | −115.26 (14) |
C22—Cr1—C11—Si1 | −67.7 (2) | C22—Cr1—C21—Si2 | −114.5 (2) |
C25—Cr1—C11—Si1 | 36.10 (18) | C25—Cr1—C21—Si2 | 142.78 (17) |
C26—Cr1—C11—Si1 | 65.4 (2) | C26—Cr1—C21—Si2 | 114.5 (2) |
C12—Cr1—C11—Si1 | −114.9 (2) | C12—Cr1—C21—Si2 | −65.2 (2) |
C23—Cr1—C11—Si1 | −38.55 (19) | C23—Cr1—C21—Si2 | −142.97 (17) |
C15—Cr1—C11—Si1 | 142.26 (19) | C15—Cr1—C21—Si2 | 36.23 (18) |
C16—Cr1—C11—Si1 | 113.8 (2) | C16—Cr1—C21—Si2 | 64.0 (2) |
C24—Cr1—C11—Si1 | −1.34 (18) | C24—Cr1—C21—Si2 | 179.93 (16) |
C13—Cr1—C11—Si1 | −143.37 (18) | C13—Cr1—C21—Si2 | −37.74 (18) |
C14—Cr1—C11—Si1 | 179.36 (17) | C14—Cr1—C21—Si2 | −0.78 (16) |
C16—C11—C12—C13 | 0.8 (3) | C26—C21—C22—C23 | −0.4 (3) |
Si1—C11—C12—C13 | −176.79 (15) | Si2—C21—C22—C23 | 178.70 (15) |
Cr1—C11—C12—C13 | 53.24 (18) | Cr1—C21—C22—C23 | 52.63 (18) |
C16—C11—C12—Cr1 | −52.46 (17) | C26—C21—C22—Cr1 | −53.04 (17) |
Si1—C11—C12—Cr1 | 129.97 (14) | Si2—C21—C22—Cr1 | 126.07 (15) |
C22—Cr1—C12—C13 | 74.90 (14) | C25—Cr1—C22—C23 | −66.15 (14) |
C25—Cr1—C12—C13 | 179.56 (15) | C26—Cr1—C22—C23 | −103.73 (15) |
C23—Cr1—C12—C13 | 112.62 (14) | C12—Cr1—C22—C23 | 76.12 (15) |
C15—Cr1—C12—C13 | −66.37 (14) | C15—Cr1—C22—C23 | 179.45 (15) |
C16—Cr1—C12—C13 | −103.94 (14) | C24—Cr1—C22—C23 | −28.85 (14) |
C24—Cr1—C12—C13 | 150.11 (13) | C13—Cr1—C22—C23 | 113.24 (14) |
C14—Cr1—C12—C13 | −29.10 (13) | C14—Cr1—C22—C23 | 150.74 (14) |
C21—Cr1—C12—C13 | 44.37 (19) | C21—Cr1—C22—C23 | −134.1 (2) |
C11—Cr1—C12—C13 | −133.87 (19) | C11—Cr1—C22—C23 | 46.9 (2) |
C22—Cr1—C12—C11 | −151.23 (12) | C25—Cr1—C22—C21 | 67.91 (13) |
C25—Cr1—C12—C11 | −46.56 (19) | C26—Cr1—C22—C21 | 30.33 (13) |
C23—Cr1—C12—C11 | −113.51 (13) | C12—Cr1—C22—C21 | −149.83 (12) |
C15—Cr1—C12—C11 | 67.50 (13) | C23—Cr1—C22—C21 | 134.1 (2) |
C16—Cr1—C12—C11 | 29.93 (12) | C15—Cr1—C22—C21 | −46.49 (19) |
C24—Cr1—C12—C11 | −76.01 (14) | C24—Cr1—C22—C21 | 105.21 (14) |
C13—Cr1—C12—C11 | 133.87 (19) | C13—Cr1—C22—C21 | −112.70 (13) |
C14—Cr1—C12—C11 | 104.77 (14) | C14—Cr1—C22—C21 | −75.20 (14) |
C21—Cr1—C12—C11 | 178.24 (13) | C11—Cr1—C22—C21 | −179.07 (13) |
C11—C12—C13—C14 | −0.6 (3) | C21—C22—C23—C24 | 0.1 (3) |
Cr1—C12—C13—C14 | 53.06 (18) | Cr1—C22—C23—C24 | 52.91 (17) |
C11—C12—C13—Cr1 | −53.67 (18) | C21—C22—C23—Cr1 | −52.85 (18) |
C22—Cr1—C13—C12 | −114.76 (13) | C22—Cr1—C23—C24 | −133.1 (2) |
C26—Cr1—C13—C12 | 179.10 (14) | C25—Cr1—C23—C24 | −28.89 (13) |
C23—Cr1—C13—C12 | −77.06 (14) | C26—Cr1—C23—C24 | −66.49 (13) |
C15—Cr1—C13—C12 | 103.82 (14) | C12—Cr1—C23—C24 | 113.02 (13) |
C16—Cr1—C13—C12 | 66.10 (13) | C16—Cr1—C23—C24 | 47.4 (2) |
C24—Cr1—C13—C12 | −48.08 (19) | C13—Cr1—C23—C24 | 150.62 (13) |
C14—Cr1—C13—C12 | 132.79 (19) | C14—Cr1—C23—C24 | 179.97 (14) |
C21—Cr1—C13—C12 | −152.60 (12) | C21—Cr1—C23—C24 | −104.59 (14) |
C11—Cr1—C13—C12 | 28.52 (13) | C11—Cr1—C23—C24 | 75.46 (15) |
C22—Cr1—C13—C14 | 112.45 (13) | C25—Cr1—C23—C22 | 104.20 (15) |
C26—Cr1—C13—C14 | 46.30 (19) | C26—Cr1—C23—C22 | 66.60 (14) |
C12—Cr1—C13—C14 | −132.79 (19) | C12—Cr1—C23—C22 | −113.89 (14) |
C23—Cr1—C13—C14 | 150.14 (12) | C16—Cr1—C23—C22 | −179.54 (15) |
C15—Cr1—C13—C14 | −28.97 (12) | C24—Cr1—C23—C22 | 133.1 (2) |
C16—Cr1—C13—C14 | −66.70 (13) | C13—Cr1—C23—C22 | −76.29 (15) |
C24—Cr1—C13—C14 | 179.12 (13) | C14—Cr1—C23—C22 | −46.94 (19) |
C21—Cr1—C13—C14 | 74.60 (14) | C21—Cr1—C23—C22 | 28.50 (13) |
C11—Cr1—C13—C14 | −104.27 (14) | C11—Cr1—C23—C22 | −151.45 (13) |
C12—C13—C14—C15 | 0.0 (3) | C22—C23—C24—C25 | −0.1 (3) |
Cr1—C13—C14—C15 | 52.86 (18) | Cr1—C23—C24—C25 | 52.54 (18) |
C12—C13—C14—Cr1 | −52.91 (17) | C22—C23—C24—Cr1 | −52.64 (17) |
C22—Cr1—C14—C15 | 150.30 (12) | C22—Cr1—C24—C25 | −104.05 (15) |
C25—Cr1—C14—C15 | 46.81 (18) | C26—Cr1—C24—C25 | −29.19 (13) |
C26—Cr1—C14—C15 | 75.57 (13) | C12—Cr1—C24—C25 | 150.14 (13) |
C12—Cr1—C14—C15 | −103.75 (13) | C23—Cr1—C24—C25 | −133.15 (19) |
C23—Cr1—C14—C15 | 179.28 (14) | C15—Cr1—C24—C25 | 46.1 (2) |
C16—Cr1—C14—C15 | −29.42 (12) | C16—Cr1—C24—C25 | 75.68 (14) |
C13—Cr1—C14—C15 | −132.85 (18) | C13—Cr1—C24—C25 | 179.65 (14) |
C21—Cr1—C14—C15 | 112.86 (13) | C21—Cr1—C24—C25 | −66.67 (14) |
C11—Cr1—C14—C15 | −66.49 (13) | C11—Cr1—C24—C25 | 112.69 (13) |
C22—Cr1—C14—C13 | −76.85 (14) | C22—Cr1—C24—C23 | 29.10 (12) |
C25—Cr1—C14—C13 | 179.66 (14) | C25—Cr1—C24—C23 | 133.15 (19) |
C26—Cr1—C14—C13 | −151.57 (12) | C26—Cr1—C24—C23 | 103.96 (14) |
C12—Cr1—C14—C13 | 29.10 (12) | C12—Cr1—C24—C23 | −76.72 (14) |
C23—Cr1—C14—C13 | −47.87 (18) | C15—Cr1—C24—C23 | 179.26 (14) |
C15—Cr1—C14—C13 | 132.85 (18) | C16—Cr1—C24—C23 | −151.18 (12) |
C16—Cr1—C14—C13 | 103.43 (14) | C13—Cr1—C24—C23 | −47.21 (18) |
C21—Cr1—C14—C13 | −114.28 (13) | C21—Cr1—C24—C23 | 66.47 (13) |
C11—Cr1—C14—C13 | 66.36 (13) | C11—Cr1—C24—C23 | −114.16 (13) |
C13—C14—C15—C16 | 0.5 (3) | C23—C24—C25—C26 | 0.5 (3) |
Cr1—C14—C15—C16 | 53.42 (17) | Cr1—C24—C25—C26 | 53.12 (18) |
C13—C14—C15—Cr1 | −52.92 (18) | C23—C24—C25—Cr1 | −52.61 (18) |
C22—Cr1—C15—C14 | −47.08 (19) | C22—Cr1—C25—C24 | 66.48 (14) |
C25—Cr1—C15—C14 | −151.39 (12) | C26—Cr1—C25—C24 | 132.9 (2) |
C26—Cr1—C15—C14 | −113.97 (13) | C12—Cr1—C25—C24 | −48.0 (2) |
C12—Cr1—C15—C14 | 66.53 (12) | C23—Cr1—C25—C24 | 28.88 (12) |
C16—Cr1—C15—C14 | 132.49 (18) | C15—Cr1—C25—C24 | −152.00 (13) |
C24—Cr1—C15—C14 | 179.99 (14) | C16—Cr1—C25—C24 | −114.37 (14) |
C13—Cr1—C15—C14 | 29.10 (12) | C14—Cr1—C25—C24 | 179.12 (14) |
C21—Cr1—C15—C14 | −75.74 (14) | C21—Cr1—C25—C24 | 104.42 (14) |
C11—Cr1—C15—C14 | 104.23 (13) | C11—Cr1—C25—C24 | −76.70 (14) |
C22—Cr1—C15—C16 | −179.56 (14) | C22—Cr1—C25—C26 | −66.40 (13) |
C25—Cr1—C15—C16 | 76.13 (14) | C12—Cr1—C25—C26 | 179.10 (14) |
C26—Cr1—C15—C16 | 113.55 (13) | C23—Cr1—C25—C26 | −104.00 (14) |
C12—Cr1—C15—C16 | −65.95 (13) | C15—Cr1—C25—C26 | 75.12 (14) |
C24—Cr1—C15—C16 | 47.50 (19) | C16—Cr1—C25—C26 | 112.75 (13) |
C13—Cr1—C15—C16 | −103.38 (14) | C24—Cr1—C25—C26 | −132.9 (2) |
C14—Cr1—C15—C16 | −132.49 (18) | C14—Cr1—C25—C26 | 46.24 (19) |
C21—Cr1—C15—C16 | 151.78 (13) | C21—Cr1—C25—C26 | −28.46 (13) |
C11—Cr1—C15—C16 | −28.26 (13) | C11—Cr1—C25—C26 | 150.42 (13) |
C14—C15—C16—C11 | −0.3 (3) | C24—C25—C26—C21 | −0.9 (3) |
Cr1—C15—C16—C11 | 53.31 (18) | Cr1—C25—C26—C21 | 52.45 (18) |
C14—C15—C16—Cr1 | −53.63 (17) | C24—C25—C26—Cr1 | −53.33 (18) |
C12—C11—C16—C15 | −0.3 (3) | C22—C21—C26—C25 | 0.8 (3) |
Si1—C11—C16—C15 | 177.29 (15) | Si2—C21—C26—C25 | −178.30 (15) |
Cr1—C11—C16—C15 | −52.70 (18) | Cr1—C21—C26—C25 | −52.21 (17) |
C12—C11—C16—Cr1 | 52.39 (16) | C22—C21—C26—Cr1 | 53.01 (17) |
Si1—C11—C16—Cr1 | −130.01 (14) | Si2—C21—C26—Cr1 | −126.09 (14) |
C25—Cr1—C16—C15 | −113.94 (13) | C22—Cr1—C26—C25 | 104.02 (14) |
C26—Cr1—C16—C15 | −76.07 (14) | C23—Cr1—C26—C25 | 66.31 (14) |
C12—Cr1—C16—C15 | 104.10 (14) | C15—Cr1—C26—C25 | −114.70 (14) |
C23—Cr1—C16—C15 | 179.43 (16) | C16—Cr1—C26—C25 | −77.14 (14) |
C24—Cr1—C16—C15 | −151.26 (13) | C24—Cr1—C26—C25 | 28.99 (13) |
C13—Cr1—C16—C15 | 66.67 (14) | C13—Cr1—C26—C25 | 179.58 (15) |
C14—Cr1—C16—C15 | 29.15 (13) | C14—Cr1—C26—C25 | −151.79 (13) |
C21—Cr1—C16—C15 | −44.98 (19) | C21—Cr1—C26—C25 | 134.25 (19) |
C11—Cr1—C16—C15 | 134.14 (19) | C11—Cr1—C26—C25 | −47.48 (19) |
C25—Cr1—C16—C11 | 111.92 (13) | C22—Cr1—C26—C21 | −30.24 (12) |
C26—Cr1—C16—C11 | 149.79 (12) | C25—Cr1—C26—C21 | −134.25 (19) |
C12—Cr1—C16—C11 | −30.04 (13) | C23—Cr1—C26—C21 | −67.94 (13) |
C23—Cr1—C16—C11 | 45.3 (2) | C15—Cr1—C26—C21 | 111.05 (13) |
C15—Cr1—C16—C11 | −134.14 (19) | C16—Cr1—C26—C21 | 148.61 (12) |
C24—Cr1—C16—C11 | 74.60 (14) | C24—Cr1—C26—C21 | −105.27 (14) |
C13—Cr1—C16—C11 | −67.47 (13) | C13—Cr1—C26—C21 | 45.32 (19) |
C14—Cr1—C16—C11 | −104.99 (14) | C14—Cr1—C26—C21 | 73.95 (14) |
C21—Cr1—C16—C11 | −179.12 (13) | C11—Cr1—C26—C21 | 178.27 (13) |
Cr1—C11 | 2.1766 (19) | Cr1—C23 | 2.1441 (20) |
Cr1—C12 | 2.1432 (20) | Cr1—C24 | 2.1484 (21) |
Cr1—C13 | 2.1500 (22) | Cr1—C25 | 2.1400 (22) |
Cr1—C14 | 2.1517 (21) | Cr1—C26 | 2.1405 (21) |
Cr1—C15 | 2.1442 (22) | Cr1—X1 | 1.673 |
Cr1—C16 | 2.1449 (21) | Cr1—X2 | 1.664 |
Cr1—C21 | 2.1578 (19) | C11—Si1 | 1.8743 (20) |
Cr1—C22 | 2.1378 (21) | C21—Si2 | 1.8728 (21) |
Notes: (a) X1 = centroid of the six-membered ring C11–C16; (b) X2 = centroid of the six-membered ring C21–C26. |
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