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In the title compound, [Sb(CH3)(C6H5)3]BF4, there are four independent cations and anions in the asymmetric unit. The geometry around the Sb atom is distorted tetrahedral, with Sb-C distances in the range 2.077 (4)-2.099 (10) Å and angles at the Sb atom in the range 103.3 (3)-119.0 (4)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100008945/qa0338sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100008945/qa0338Isup2.hkl
Contains datablock I

CCDC reference: 150373

Comment top

Examination of the structure with PLATON (Spek, 2000) showed that there were no solvent-accessible voids in the crystal lattice.

Experimental top

The title compound was prepared from Ph3Sb and [Me3O][BF4], following a published procedure (Henry & Wittig, 1960). The material was recrystallized from aqueous EtOH (m.p. 408–409 K).

Refinement top

Compound (I) crystallized in the triclinic system; space group P1 was assumed and confirmed by the analysis. The BF4 anions and the phenyl rings showed large librational effects and were accordingly refined as rigid groups with anisotropic displacement parameters. The F-atom positions of the BF4 anions were restrained using the DFIX option of SHELXL97 (Sheldrick, 1997), based on difference-map peaks. All H atoms were placed in calculated positions. In the case of the methyl H atoms, these were placed as six half-H atoms at the corners of a regular hexagon, and refined as riding atoms. The C—H distances were 0.93 and 0.96 Å. The largest peaks on the difference map were adjacent to B3, 1.25–1.46 Å, and its adjacent F atoms, and to the Sb atoms, 1.17–1.28 Å.

Computing details top

Data collection: CAD-4-PC Software (Enraf-Nonius, 1992); cell refinement: SET4 and CELDIM in CAD-4-PC Software; data reduction: DATRD2 in NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: NRCVAX, SHELXL97 and WORDPERFECT macro PREP8 (Ferguson, 1998).

methyltriphenylstibonium tetrafluoroborate top
Crystal data top
[Sb(CH3)(C6H5)3]BF4Z = 8
Mr = 454.90F(000) = 1792
Triclinic, P1Dx = 1.583 Mg m3
a = 12.874 (4) ÅMo Kα radiation, λ = 0.70930 Å
b = 13.760 (5) ÅCell parameters from 25 reflections
c = 24.974 (7) Åθ = 9.5–11.9°
α = 98.82 (3)°µ = 1.48 mm1
β = 93.97 (2)°T = 293 K
γ = 117.80 (3)°Block, colourless
V = 3817 (2) Å30.42 × 0.28 × 0.26 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
8121 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeθmax = 25.4°, θmin = 2.0°
Graphite monochromatorh = 1513
ω/2θ scansk = 016
Absorption correction: gaussian
(NRCVAX; Gabe et al., 1989)
l = 3029
Tmin = 0.689, Tmax = 0.7153 standard reflections every 120 min
14181 measured reflections intensity decay: 3%
14181 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.057Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.181H-atom parameters constrained
S = 1.03w = 1/[σ2(Fo2) + (0.0943P)2 + 4.9573P]
where P = (Fo2 + 2Fc2)/3
14181 reflections(Δ/σ)max = 0.005
722 parametersΔρmax = 1.15 e Å3
0 restraintsΔρmin = 0.78 e Å3
Crystal data top
[Sb(CH3)(C6H5)3]BF4γ = 117.80 (3)°
Mr = 454.90V = 3817 (2) Å3
Triclinic, P1Z = 8
a = 12.874 (4) ÅMo Kα radiation
b = 13.760 (5) ŵ = 1.48 mm1
c = 24.974 (7) ÅT = 293 K
α = 98.82 (3)°0.42 × 0.28 × 0.26 mm
β = 93.97 (2)°
Data collection top
Enraf-Nonius CAD-4
diffractometer
14181 independent reflections
Absorption correction: gaussian
(NRCVAX; Gabe et al., 1989)
8121 reflections with I > 2σ(I)
Tmin = 0.689, Tmax = 0.7153 standard reflections every 120 min
14181 measured reflections intensity decay: 3%
Refinement top
R[F2 > 2σ(F2)] = 0.0570 restraints
wR(F2) = 0.181H-atom parameters constrained
S = 1.03Δρmax = 1.15 e Å3
14181 reflectionsΔρmin = 0.78 e Å3
722 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sb10.60137 (6)0.15922 (5)0.11741 (2)0.07008 (19)
Sb20.92577 (6)0.81482 (6)0.08202 (3)0.07138 (19)
Sb30.20603 (5)0.08417 (5)0.43431 (2)0.05697 (16)
Sb40.83974 (5)0.39753 (5)0.38364 (2)0.06388 (18)
C170.5375 (9)0.0145 (8)0.0938 (4)0.095 (3)
C1110.7691 (5)0.2341 (6)0.1656 (3)0.073 (2)
C1120.8369 (7)0.1796 (5)0.1642 (3)0.098 (3)
C1130.9519 (7)0.2340 (8)0.1932 (4)0.120 (4)
C1140.9993 (5)0.3430 (9)0.2237 (3)0.118 (5)
C1150.9315 (7)0.3975 (6)0.2251 (3)0.113 (4)
C1160.8165 (7)0.3431 (6)0.1960 (3)0.102 (3)
C1210.6228 (7)0.2524 (6)0.0570 (2)0.078 (3)
C1220.7360 (6)0.3149 (7)0.0448 (3)0.108 (4)
C1230.7529 (7)0.3798 (7)0.0054 (4)0.133 (5)
C1240.6564 (9)0.3822 (7)0.0218 (3)0.129 (5)
C1250.5432 (8)0.3197 (8)0.0096 (3)0.118 (4)
C1260.5263 (5)0.2548 (6)0.0298 (3)0.093 (3)
C1310.4800 (5)0.1783 (6)0.1637 (2)0.075 (3)
C1320.4888 (6)0.2833 (5)0.1806 (3)0.093 (3)
C1330.4074 (7)0.2943 (6)0.2113 (3)0.099 (4)
C1340.3173 (6)0.2003 (8)0.2252 (3)0.118 (5)
C1350.3085 (6)0.0953 (7)0.2083 (3)0.113 (4)
C1360.3899 (7)0.0843 (5)0.1776 (3)0.097 (3)
C270.9939 (9)0.9877 (8)0.0945 (4)0.090 (3)
C2110.8840 (6)0.7387 (6)0.0009 (2)0.076 (3)
C2120.7983 (7)0.7477 (7)0.0336 (4)0.123 (5)
C2130.7633 (8)0.6931 (9)0.0885 (3)0.164 (8)
C2140.8139 (10)0.6295 (8)0.1107 (2)0.173 (10)
C2150.8996 (9)0.6205 (7)0.0780 (4)0.184 (9)
C2160.9346 (7)0.6751 (7)0.0231 (3)0.112 (4)
C2210.7637 (5)0.7367 (6)0.1101 (3)0.080 (3)
C2220.7271 (6)0.7939 (5)0.1483 (3)0.103 (4)
C2230.6193 (7)0.7362 (8)0.1665 (3)0.116 (4)
C2240.5482 (5)0.6213 (8)0.1465 (4)0.115 (4)
C2250.5848 (7)0.5642 (5)0.1082 (4)0.123 (4)
C2260.6926 (7)0.6219 (6)0.0900 (3)0.110 (4)
C2311.0413 (7)0.7700 (8)0.1206 (3)0.088 (3)
C2321.1501 (8)0.7937 (8)0.1042 (4)0.140 (6)
C2331.2225 (8)0.7586 (10)0.1295 (5)0.163 (7)
C2341.1860 (12)0.6998 (11)0.1712 (5)0.191 (9)
C2351.0772 (13)0.6761 (12)0.1876 (5)0.274 (16)
C2361.0048 (9)0.7112 (11)0.1623 (4)0.196 (9)
C370.0205 (7)0.0083 (8)0.4161 (4)0.073 (2)
C3110.2901 (4)0.0073 (4)0.4061 (2)0.0579 (19)
C3120.2372 (4)0.0971 (5)0.3612 (2)0.079 (3)
C3130.2961 (6)0.1560 (5)0.3439 (2)0.096 (3)
C3140.4080 (6)0.1252 (5)0.3715 (3)0.082 (3)
C3150.4609 (4)0.0355 (5)0.4164 (2)0.077 (3)
C3160.4020 (5)0.0235 (4)0.4337 (2)0.065 (2)
C3210.2649 (5)0.1370 (4)0.51910 (17)0.0540 (18)
C3220.2593 (5)0.0587 (4)0.5496 (3)0.069 (2)
C3230.2909 (6)0.0905 (6)0.6063 (2)0.092 (3)
C3240.3281 (6)0.2007 (7)0.63267 (17)0.085 (3)
C3250.3338 (6)0.2790 (5)0.6022 (2)0.104 (4)
C3260.3021 (6)0.2472 (4)0.5454 (2)0.082 (3)
C3310.2774 (5)0.2276 (4)0.4013 (2)0.0572 (19)
C3320.2061 (4)0.2564 (5)0.3703 (2)0.079 (3)
C3330.2579 (7)0.3493 (6)0.3464 (2)0.093 (3)
C3340.3810 (7)0.4134 (5)0.3533 (3)0.092 (3)
C3350.4523 (5)0.3845 (5)0.3842 (3)0.089 (3)
C3360.4005 (5)0.2917 (5)0.4082 (2)0.073 (2)
C471.0216 (8)0.4480 (9)0.4003 (4)0.085 (3)
C4110.8191 (5)0.5072 (4)0.3395 (2)0.062 (2)
C4120.7118 (4)0.4713 (4)0.3059 (2)0.073 (2)
C4130.6985 (5)0.5428 (6)0.2757 (2)0.086 (3)
C4140.7923 (7)0.6502 (5)0.2792 (3)0.089 (3)
C4150.8995 (6)0.6861 (4)0.3128 (3)0.109 (4)
C4160.9129 (4)0.6146 (5)0.3430 (3)0.097 (3)
C4210.7425 (5)0.2357 (4)0.3354 (2)0.066 (2)
C4220.7977 (5)0.1769 (6)0.3126 (2)0.076 (3)
C4230.7294 (8)0.0683 (6)0.2816 (3)0.096 (3)
C4240.6060 (8)0.0185 (4)0.2733 (2)0.109 (4)
C4250.5509 (5)0.0774 (6)0.2960 (3)0.096 (3)
C4260.6191 (5)0.1859 (6)0.3271 (3)0.084 (3)
C4310.7541 (5)0.3912 (5)0.4512 (2)0.059 (2)
C4320.7202 (6)0.2995 (4)0.4761 (3)0.084 (3)
C4330.6639 (6)0.2946 (5)0.5219 (3)0.095 (3)
C4340.6416 (6)0.3814 (7)0.5429 (2)0.101 (4)
C4350.6755 (6)0.4731 (5)0.5180 (3)0.095 (3)
C4360.7318 (6)0.4780 (4)0.4722 (2)0.073 (2)
B10.7574 (4)0.0216 (4)0.00319 (19)0.086 (3)
F110.7430 (5)0.0564 (5)0.0321 (3)0.131 (2)
F120.8599 (5)0.0566 (6)0.0156 (3)0.165 (3)
F130.6683 (5)0.0215 (7)0.0385 (3)0.210 (6)
F140.7573 (8)0.1080 (5)0.0354 (3)0.201 (5)
B20.9775 (3)0.2502 (3)0.49727 (15)0.077 (3)
F211.0063 (5)0.3543 (3)0.5221 (2)0.114 (2)
F220.9116 (5)0.2224 (4)0.44831 (16)0.118 (2)
F230.9154 (6)0.1787 (4)0.5280 (2)0.145 (3)
F241.0763 (4)0.2442 (5)0.4910 (3)0.154 (3)
B30.3642 (7)0.6080 (5)0.2625 (3)0.110 (5)
F310.4144 (7)0.7095 (5)0.2509 (3)0.146 (3)
F320.4387 (13)0.5661 (10)0.2587 (5)0.306 (11)
F330.3385 (13)0.6139 (8)0.3130 (4)0.299 (10)
F340.2653 (11)0.5404 (8)0.2269 (6)0.441 (18)
B40.0009 (4)0.0196 (4)0.25962 (18)0.087 (3)
F410.0892 (5)0.0085 (6)0.2943 (2)0.136 (3)
F420.1033 (4)0.0784 (6)0.2770 (3)0.149 (3)
F430.0031 (6)0.0727 (9)0.21017 (19)0.221 (6)
F440.0134 (7)0.0814 (5)0.2570 (4)0.254 (7)
H17A0.50220.05030.12280.143*0.50
H17B0.60220.02830.08650.143*0.50
H17C0.47890.04440.06130.143*0.50
H17D0.55340.03170.05750.143*0.50
H17E0.45330.05370.09390.143*0.50
H17F0.57660.03760.11910.143*0.50
H1120.80520.10670.14380.118*
H1130.99730.19750.19230.144*
H1141.07630.37940.24310.141*
H1150.96320.47040.24540.135*
H1160.77110.37960.19700.122*
H1220.80060.31330.06300.129*
H1230.82870.42160.00280.160*
H1240.66770.42560.04820.154*
H1250.47860.32130.02780.141*
H1260.45050.21290.03800.111*
H1320.54910.34610.17130.112*
H1330.41330.36460.22260.119*
H1340.26290.20770.24570.142*
H1350.24820.03250.21760.136*
H1360.38400.01400.16630.116*
H27A1.04981.01710.06990.134*0.50
H27B1.03331.02170.13170.134*0.50
H27C0.93021.00420.08750.134*0.50
H27D0.95911.01160.12280.134*0.50
H27E0.97551.00700.06110.134*0.50
H27F1.07871.02450.10530.134*0.50
H2120.76450.79030.01870.148*
H2130.70600.69920.11040.197*
H2140.79050.59300.14750.208*
H2150.93340.57790.09290.220*
H2160.99190.66910.00120.134*
H2220.77470.87080.16180.124*
H2230.59480.77450.19210.139*
H2240.47610.58270.15860.138*
H2250.53720.48730.09480.148*
H2260.71710.58360.06440.132*
H2321.17450.83300.07630.168*
H2331.29530.77440.11850.196*
H2341.23440.67630.18810.229*
H2351.05280.63680.21550.329*
H2360.93200.69540.17330.235*
H37A0.01230.04150.42320.110*0.50
H37B0.00830.06310.43870.110*0.50
H37C0.00300.04560.37810.110*0.50
H37D0.00340.08630.40350.110*0.50
H37E0.00740.01830.38800.110*0.50
H37F0.01270.00080.44860.110*0.50
H3120.16240.11770.34280.095*
H3130.26070.21610.31390.115*
H3140.44740.16470.35990.098*
H3150.53570.01490.43490.092*
H3160.43740.08350.46380.078*
H3220.23440.01500.53200.083*
H3230.28720.03810.62670.110*
H3240.34930.22190.67070.102*
H3250.35870.35270.61980.125*
H3260.30590.29960.52500.098*
H3320.12370.21360.36570.094*
H3330.21020.36860.32570.112*
H3340.41570.47550.33720.110*
H3350.53470.42740.38890.107*
H3360.44820.27240.42890.088*
H47A1.03390.38500.38830.127*0.50
H47B1.04910.47580.43900.127*0.50
H47C1.06500.50630.38110.127*0.50
H47D1.06480.52640.41730.127*0.50
H47E1.04950.43560.36660.127*0.50
H47F1.03370.40510.42450.127*0.50
H4120.64910.39940.30350.087*
H4130.62670.51880.25320.103*
H4140.78330.69800.25900.107*
H4150.96230.75790.31520.131*
H4160.98470.63860.36550.117*
H4220.88020.21020.31820.091*
H4230.76630.02890.26640.115*
H4240.56030.05410.25250.131*
H4250.46830.04410.29050.115*
H4260.58230.22530.34230.101*
H4320.73510.24140.46210.100*
H4330.64120.23330.53860.114*
H4340.60390.37810.57360.121*
H4350.66060.53110.53200.114*
H4360.75450.53930.45560.087*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sb10.0705 (4)0.0741 (4)0.0631 (4)0.0342 (3)0.0150 (3)0.0078 (3)
Sb20.0713 (4)0.0766 (4)0.0653 (4)0.0356 (3)0.0099 (3)0.0133 (3)
Sb30.0502 (3)0.0615 (3)0.0595 (3)0.0284 (3)0.0094 (2)0.0087 (3)
Sb40.0623 (4)0.0666 (4)0.0596 (3)0.0288 (3)0.0095 (3)0.0127 (3)
C170.088 (7)0.076 (7)0.098 (8)0.026 (6)0.032 (6)0.005 (6)
C1110.071 (6)0.084 (7)0.060 (5)0.035 (5)0.016 (4)0.013 (5)
C1120.085 (8)0.109 (9)0.109 (8)0.051 (7)0.015 (6)0.034 (7)
C1130.090 (9)0.154 (13)0.138 (12)0.071 (9)0.019 (8)0.051 (10)
C1140.089 (9)0.165 (14)0.073 (7)0.038 (10)0.011 (6)0.034 (8)
C1150.092 (9)0.112 (10)0.089 (8)0.022 (8)0.001 (7)0.002 (7)
C1160.080 (7)0.107 (9)0.106 (8)0.044 (7)0.010 (6)0.004 (7)
C1210.094 (7)0.082 (7)0.062 (5)0.046 (6)0.020 (5)0.013 (5)
C1220.111 (9)0.135 (11)0.110 (9)0.074 (9)0.041 (7)0.055 (8)
C1230.126 (11)0.146 (12)0.169 (14)0.076 (10)0.073 (10)0.090 (11)
C1240.169 (14)0.142 (12)0.107 (10)0.089 (12)0.038 (10)0.062 (9)
C1250.112 (10)0.121 (10)0.100 (9)0.042 (9)0.013 (8)0.028 (8)
C1260.092 (8)0.107 (8)0.075 (7)0.046 (7)0.004 (6)0.022 (6)
C1310.076 (6)0.107 (8)0.046 (5)0.051 (6)0.010 (4)0.007 (5)
C1320.085 (7)0.083 (7)0.097 (8)0.034 (6)0.023 (6)0.004 (6)
C1330.093 (8)0.107 (9)0.079 (7)0.047 (7)0.006 (6)0.023 (6)
C1340.086 (8)0.182 (14)0.083 (8)0.076 (10)0.008 (6)0.018 (9)
C1350.096 (9)0.127 (11)0.116 (9)0.049 (8)0.044 (7)0.028 (8)
C1360.093 (8)0.103 (8)0.097 (8)0.048 (7)0.036 (6)0.016 (6)
C270.090 (7)0.077 (7)0.099 (8)0.042 (6)0.012 (6)0.008 (6)
C2110.072 (6)0.080 (6)0.064 (6)0.023 (5)0.021 (5)0.024 (5)
C2120.157 (13)0.130 (11)0.079 (8)0.071 (10)0.008 (8)0.023 (7)
C2130.161 (15)0.199 (18)0.070 (9)0.039 (13)0.007 (9)0.028 (10)
C2140.148 (15)0.174 (17)0.063 (8)0.028 (13)0.023 (9)0.013 (9)
C2150.164 (16)0.175 (16)0.116 (12)0.016 (13)0.077 (12)0.035 (12)
C2160.087 (8)0.141 (11)0.085 (8)0.048 (8)0.013 (6)0.012 (7)
C2210.089 (7)0.082 (7)0.067 (6)0.036 (6)0.019 (5)0.027 (5)
C2220.082 (8)0.115 (9)0.085 (7)0.030 (7)0.016 (6)0.000 (7)
C2230.082 (8)0.158 (13)0.094 (8)0.050 (9)0.024 (7)0.010 (8)
C2240.094 (9)0.137 (12)0.099 (9)0.035 (9)0.030 (7)0.047 (8)
C2250.115 (11)0.108 (10)0.133 (11)0.033 (9)0.038 (9)0.050 (9)
C2260.108 (9)0.106 (10)0.112 (9)0.044 (8)0.041 (8)0.027 (8)
C2310.102 (8)0.113 (8)0.068 (6)0.066 (7)0.005 (5)0.028 (6)
C2320.086 (9)0.159 (13)0.193 (15)0.063 (9)0.003 (9)0.078 (12)
C2330.126 (12)0.162 (15)0.199 (18)0.081 (12)0.036 (12)0.022 (13)
C2340.20 (2)0.24 (2)0.172 (18)0.14 (2)0.040 (15)0.061 (16)
C2350.24 (3)0.31 (3)0.33 (3)0.15 (3)0.03 (3)0.18 (3)
C2360.192 (18)0.25 (2)0.203 (19)0.125 (18)0.052 (15)0.151 (18)
C370.054 (5)0.090 (7)0.071 (6)0.033 (5)0.007 (4)0.009 (5)
C3110.055 (5)0.059 (5)0.065 (5)0.033 (4)0.008 (4)0.008 (4)
C3120.064 (6)0.071 (6)0.089 (7)0.030 (5)0.004 (5)0.006 (5)
C3130.095 (8)0.079 (7)0.096 (8)0.041 (6)0.000 (6)0.019 (6)
C3140.091 (7)0.071 (6)0.097 (7)0.048 (6)0.026 (6)0.020 (6)
C3150.079 (6)0.094 (7)0.079 (6)0.059 (6)0.012 (5)0.022 (5)
C3160.071 (6)0.061 (5)0.067 (5)0.035 (5)0.016 (4)0.010 (4)
C3210.039 (4)0.052 (4)0.060 (5)0.016 (4)0.007 (3)0.003 (4)
C3220.061 (5)0.064 (5)0.088 (7)0.030 (4)0.011 (5)0.027 (5)
C3230.087 (7)0.136 (10)0.084 (7)0.071 (7)0.025 (6)0.051 (7)
C3240.082 (7)0.107 (8)0.062 (6)0.045 (7)0.010 (5)0.010 (6)
C3250.119 (9)0.089 (8)0.085 (8)0.043 (7)0.021 (7)0.012 (6)
C3260.108 (8)0.060 (6)0.075 (6)0.040 (6)0.023 (6)0.011 (5)
C3310.067 (5)0.063 (5)0.049 (4)0.038 (4)0.011 (4)0.011 (4)
C3320.088 (7)0.087 (7)0.068 (6)0.051 (6)0.004 (5)0.010 (5)
C3330.130 (10)0.101 (8)0.066 (6)0.072 (8)0.001 (6)0.017 (6)
C3340.123 (10)0.092 (8)0.061 (6)0.050 (8)0.021 (6)0.019 (5)
C3350.096 (8)0.093 (7)0.082 (7)0.042 (6)0.032 (6)0.032 (6)
C3360.070 (6)0.075 (6)0.083 (6)0.037 (5)0.018 (5)0.029 (5)
C470.065 (6)0.105 (8)0.080 (6)0.041 (6)0.002 (5)0.012 (6)
C4110.068 (5)0.061 (5)0.049 (4)0.027 (4)0.006 (4)0.005 (4)
C4120.076 (6)0.066 (6)0.064 (5)0.026 (5)0.010 (5)0.013 (4)
C4130.092 (7)0.095 (8)0.067 (6)0.050 (7)0.010 (5)0.003 (5)
C4140.116 (9)0.073 (7)0.087 (7)0.051 (7)0.016 (6)0.022 (6)
C4150.104 (9)0.056 (6)0.136 (10)0.014 (6)0.014 (8)0.032 (6)
C4160.077 (7)0.070 (7)0.115 (9)0.016 (6)0.017 (6)0.019 (6)
C4210.078 (6)0.067 (5)0.057 (5)0.037 (5)0.016 (4)0.013 (4)
C4220.091 (7)0.074 (6)0.058 (5)0.036 (6)0.009 (5)0.016 (5)
C4230.153 (11)0.085 (8)0.071 (7)0.073 (8)0.034 (7)0.015 (6)
C4240.176 (14)0.067 (7)0.066 (7)0.044 (9)0.020 (8)0.014 (5)
C4250.093 (8)0.070 (7)0.083 (7)0.007 (6)0.005 (6)0.016 (6)
C4260.086 (7)0.078 (7)0.083 (7)0.035 (6)0.018 (5)0.015 (5)
C4310.059 (5)0.055 (5)0.053 (5)0.018 (4)0.011 (4)0.015 (4)
C4320.097 (7)0.077 (7)0.078 (6)0.041 (6)0.018 (6)0.022 (5)
C4330.103 (8)0.071 (7)0.092 (8)0.021 (6)0.020 (6)0.034 (6)
C4340.093 (8)0.117 (10)0.061 (6)0.026 (7)0.022 (5)0.016 (6)
C4350.099 (8)0.095 (8)0.077 (7)0.042 (7)0.021 (6)0.009 (6)
C4360.075 (6)0.060 (5)0.066 (5)0.019 (5)0.013 (5)0.014 (4)
B10.072 (8)0.101 (10)0.094 (9)0.046 (7)0.025 (7)0.024 (8)
F110.109 (5)0.131 (6)0.170 (7)0.061 (5)0.024 (5)0.068 (5)
F120.109 (6)0.194 (9)0.205 (9)0.069 (6)0.075 (6)0.069 (7)
F130.155 (8)0.187 (9)0.152 (7)0.032 (7)0.065 (6)0.089 (7)
F140.261 (12)0.130 (7)0.244 (11)0.109 (8)0.139 (10)0.034 (7)
B20.076 (7)0.052 (6)0.090 (8)0.019 (6)0.001 (6)0.020 (6)
F210.112 (5)0.080 (4)0.136 (5)0.038 (4)0.014 (4)0.012 (4)
F220.139 (6)0.114 (5)0.085 (4)0.054 (4)0.010 (4)0.016 (4)
F230.170 (7)0.092 (5)0.101 (5)0.005 (5)0.003 (5)0.032 (4)
F240.109 (6)0.122 (6)0.219 (9)0.065 (5)0.003 (6)0.014 (6)
B30.149 (14)0.087 (10)0.138 (13)0.082 (11)0.058 (11)0.047 (9)
F310.161 (7)0.132 (6)0.186 (8)0.083 (6)0.068 (6)0.083 (6)
F320.59 (3)0.40 (2)0.260 (13)0.44 (2)0.258 (18)0.232 (15)
F330.58 (3)0.163 (9)0.285 (14)0.234 (15)0.300 (18)0.111 (10)
F340.31 (2)0.27 (2)0.42 (3)0.076 (17)0.19 (2)0.062 (19)
B40.080 (8)0.096 (9)0.071 (8)0.033 (7)0.006 (6)0.017 (7)
F410.117 (5)0.194 (8)0.114 (5)0.089 (6)0.002 (4)0.038 (5)
F420.114 (6)0.174 (8)0.137 (6)0.047 (6)0.027 (5)0.050 (6)
F430.148 (8)0.339 (16)0.084 (5)0.075 (9)0.004 (5)0.060 (7)
F440.239 (13)0.128 (8)0.365 (18)0.073 (8)0.085 (12)0.081 (10)
Geometric parameters (Å, º) top
Sb1—C1212.077 (5)C37—H37A0.96
Sb1—C1112.087 (5)C37—H37B0.96
Sb1—C1312.095 (5)C37—H37C0.96
Sb1—C172.099 (10)C37—H37D0.96
Sb2—C272.077 (10)C37—H37E0.96
Sb2—C2112.081 (5)C37—H37F0.96
Sb2—C2212.083 (5)C311—C3121.39
Sb2—C2312.089 (6)C311—C3161.39
Sb3—C3312.082 (4)C312—C3131.39
Sb3—C3112.088 (4)C312—H3120.93
Sb3—C372.090 (8)C313—C3141.39
Sb3—C3212.093 (4)C313—H3130.93
Sb4—C4312.070 (4)C314—C3151.39
Sb4—C4212.085 (5)C314—H3140.93
Sb4—C472.096 (9)C315—C3161.39
Sb4—C4112.099 (4)C315—H3150.93
C17—H17A0.96C316—H3160.93
C17—H17B0.96C321—C3221.39
C17—H17C0.96C321—C3261.39
C17—H17D0.96C322—C3231.39
C17—H17E0.96C322—H3220.93
C17—H17F0.96C323—C3241.39
C111—C1121.39C323—H3230.93
C111—C1161.39C324—C3251.39
C112—C1131.39C324—H3240.93
C112—H1120.93C325—C3261.39
C113—C1141.39C325—H3250.93
C113—H1130.93C326—H3260.93
C114—C1151.39C331—C3321.39
C114—H1140.93C331—C3361.39
C115—C1161.39C332—C3331.39
C115—H1150.93C332—H3320.93
C116—H1160.93C333—C3341.39
C121—C1221.39C333—H3330.93
C121—C1261.39C334—C3351.39
C122—C1231.39C334—H3340.93
C122—H1220.93C335—C3361.39
C123—C1241.39C335—H3350.93
C123—H1230.93C336—H3360.93
C124—C1251.39C47—H47A0.96
C124—H1240.93C47—H47B0.96
C125—C1261.39C47—H47C0.96
C125—H1250.93C47—H47D0.96
C126—H1260.93C47—H47E0.96
C131—C1321.39C47—H47F0.96
C131—C1361.39C411—C4121.39
C132—C1331.39C411—C4161.39
C132—H1320.93C412—C4131.39
C133—C1341.39C412—H4120.93
C133—H1330.93C413—C4141.39
C134—C1351.39C413—H4130.93
C134—H1340.93C414—C4151.39
C135—C1361.39C414—H4140.93
C135—H1350.93C415—C4161.39
C136—H1360.93C415—H4150.93
C27—H27A0.96C416—H4160.93
C27—H27B0.96C421—C4221.39
C27—H27C0.96C421—C4261.39
C27—H27D0.96C422—C4231.39
C27—H27E0.96C422—H4220.93
C27—H27F0.96C423—C4241.39
C211—C2121.39C423—H4230.93
C211—C2161.39C424—C4251.39
C212—C2131.39C424—H4240.93
C212—H2120.93C425—C4261.39
C213—C2141.39C425—H4250.93
C213—H2130.93C426—H4260.93
C214—C2151.39C431—C4321.39
C214—H2140.93C431—C4361.39
C215—C2161.39C432—C4331.39
C215—H2150.93C432—H4320.93
C216—H2160.93C433—C4341.39
C221—C2221.39C433—H4330.93
C221—C2261.39C434—C4351.39
C222—C2231.39C434—H4340.93
C222—H2220.93C435—C4361.39
C223—C2241.39C435—H4350.93
C223—H2230.93C436—H4360.93
C224—C2251.39B1—F121.3257
C224—H2240.93B1—F131.3274
C225—C2261.39B1—F141.3298
C225—H2250.93B1—F111.3326
C226—H2260.93B2—F221.3306
C231—C2321.39B2—F241.3316
C231—C2361.39B2—F211.3318
C232—C2331.39B2—F231.3354
C232—H2320.93B3—F331.3249
C233—C2341.39B3—F341.3269
C233—H2330.93B3—F311.3275
C234—C2351.39B3—F321.3311
C234—H2340.93B4—F431.3261
C235—C2361.39B4—F441.3266
C235—H2350.93B4—F421.3316
C236—H2360.93B4—F411.3317
C121—Sb1—C111104.9 (3)Sb3—C37—H37A109.5
C121—Sb1—C131107.3 (3)Sb3—C37—H37B109.5
C111—Sb1—C131110.1 (3)H37A—C37—H37B109.5
C121—Sb1—C17119.0 (4)Sb3—C37—H37C109.5
C111—Sb1—C17109.4 (4)H37A—C37—H37C109.5
C131—Sb1—C17106.1 (3)H37B—C37—H37C109.5
C27—Sb2—C211112.3 (4)Sb3—C37—H37D109.5
C27—Sb2—C221111.9 (4)H37A—C37—H37D141.1
C211—Sb2—C221103.3 (3)H37B—C37—H37D56.3
C27—Sb2—C231112.7 (4)H37C—C37—H37D56.3
C211—Sb2—C231108.4 (3)Sb3—C37—H37E109.5
C221—Sb2—C231107.8 (3)H37A—C37—H37E56.3
C331—Sb3—C311106.1 (2)H37B—C37—H37E141.1
C331—Sb3—C37113.3 (3)H37C—C37—H37E56.3
C311—Sb3—C37113.4 (3)H37D—C37—H37E109.5
C331—Sb3—C321106.9 (2)Sb3—C37—H37F109.5
C311—Sb3—C321105.2 (2)H37A—C37—H37F56.3
C37—Sb3—C321111.5 (3)H37B—C37—H37F56.3
C431—Sb4—C421104.0 (2)H37C—C37—H37F141.1
C431—Sb4—C47116.0 (3)H37D—C37—H37F109.5
C421—Sb4—C47112.0 (3)H37E—C37—H37F109.5
C431—Sb4—C411108.7 (2)C312—C311—C316120
C421—Sb4—C411107.4 (2)C312—C311—Sb3121.9 (3)
C47—Sb4—C411108.4 (3)C316—C311—Sb3118.1 (3)
Sb1—C17—H17A109.5C311—C312—C313120
Sb1—C17—H17B109.5C311—C312—H312120
H17A—C17—H17B109.5C313—C312—H312120
Sb1—C17—H17C109.5C314—C313—C312120
H17A—C17—H17C109.5C314—C313—H313120
H17B—C17—H17C109.5C312—C313—H313120
Sb1—C17—H17D109.5C313—C314—C315120
H17A—C17—H17D141.1C313—C314—H314120
H17B—C17—H17D56.3C315—C314—H314120
H17C—C17—H17D56.3C316—C315—C314120
Sb1—C17—H17E109.5C316—C315—H315120
H17A—C17—H17E56.3C314—C315—H315120
H17B—C17—H17E141.1C315—C316—C311120
H17C—C17—H17E56.3C315—C316—H316120
H17D—C17—H17E109.5C311—C316—H316120
Sb1—C17—H17F109.5C322—C321—C326120
H17A—C17—H17F56.3C322—C321—Sb3119.1 (3)
H17B—C17—H17F56.3C326—C321—Sb3120.8 (3)
H17C—C17—H17F141.1C323—C322—C321120
H17D—C17—H17F109.5C323—C322—H322120
H17E—C17—H17F109.5C321—C322—H322120
C112—C111—C116120C322—C323—C324120
C112—C111—Sb1120.7 (4)C322—C323—H323120
C116—C111—Sb1119.1 (4)C324—C323—H323120
C111—C112—C113120C323—C324—C325120
C111—C112—H112120C323—C324—H324120
C113—C112—H112120C325—C324—H324120
C112—C113—C114120C326—C325—C324120
C112—C113—H113120C326—C325—H325120
C114—C113—H113120C324—C325—H325120
C115—C114—C113120C325—C326—C321120
C115—C114—H114120C325—C326—H326120
C113—C114—H114120C321—C326—H326120
C114—C115—C116120C332—C331—C336120
C114—C115—H115120C332—C331—Sb3122.0 (3)
C116—C115—H115120C336—C331—Sb3117.9 (3)
C115—C116—C111120C333—C332—C331120
C115—C116—H116120C333—C332—H332120
C111—C116—H116120C331—C332—H332120
C122—C121—C126120C334—C333—C332120
C122—C121—Sb1119.0 (4)C334—C333—H333120
C126—C121—Sb1121.0 (4)C332—C333—H333120
C123—C122—C121120C333—C334—C335120
C123—C122—H122120C333—C334—H334120
C121—C122—H122120C335—C334—H334120
C124—C123—C122120C334—C335—C336120
C124—C123—H123120C334—C335—H335120
C122—C123—H123120C336—C335—H335120
C123—C124—C125120C335—C336—C331120
C123—C124—H124120C335—C336—H336120
C125—C124—H124120C331—C336—H336120
C126—C125—C124120Sb4—C47—H47A109.5
C126—C125—H125120Sb4—C47—H47B109.5
C124—C125—H125120H47A—C47—H47B109.5
C125—C126—C121120Sb4—C47—H47C109.5
C125—C126—H126120H47A—C47—H47C109.5
C121—C126—H126120H47B—C47—H47C109.5
C132—C131—C136120Sb4—C47—H47D109.5
C132—C131—Sb1120.8 (4)H47A—C47—H47D141.1
C136—C131—Sb1119.2 (4)H47B—C47—H47D56.3
C133—C132—C131120H47C—C47—H47D56.3
C133—C132—H132120Sb4—C47—H47E109.5
C131—C132—H132120H47A—C47—H47E56.3
C134—C133—C132120H47B—C47—H47E141.1
C134—C133—H133120H47C—C47—H47E56.3
C132—C133—H133120H47D—C47—H47E109.5
C133—C134—C135120Sb4—C47—H47F109.5
C133—C134—H134120H47A—C47—H47F56.3
C135—C134—H134120H47B—C47—H47F56.3
C136—C135—C134120H47C—C47—H47F141.1
C136—C135—H135120H47D—C47—H47F109.5
C134—C135—H135120H47E—C47—H47F109.5
C135—C136—C131120C412—C411—C416120
C135—C136—H136120C412—C411—Sb4119.8 (3)
C131—C136—H136120C416—C411—Sb4120.2 (3)
Sb2—C27—H27A109.5C413—C412—C411120
Sb2—C27—H27B109.5C413—C412—H412120
H27A—C27—H27B109.5C411—C412—H412120
Sb2—C27—H27C109.5C412—C413—C414120
H27A—C27—H27C109.5C412—C413—H413120
H27B—C27—H27C109.5C414—C413—H413120
Sb2—C27—H27D109.5C413—C414—C415120
H27A—C27—H27D141.1C413—C414—H414120
H27B—C27—H27D56.3C415—C414—H414120
H27C—C27—H27D56.3C416—C415—C414120
Sb2—C27—H27E109.5C416—C415—H415120
H27A—C27—H27E56.3C414—C415—H415120
H27B—C27—H27E141.1C415—C416—C411120
H27C—C27—H27E56.3C415—C416—H416120
H27D—C27—H27E109.5C411—C416—H416120
Sb2—C27—H27F109.5C422—C421—C426120
H27A—C27—H27F56.3C422—C421—Sb4121.9 (4)
H27B—C27—H27F56.3C426—C421—Sb4118.1 (4)
H27C—C27—H27F141.1C423—C422—C421120
H27D—C27—H27F109.5C423—C422—H422120
H27E—C27—H27F109.5C421—C422—H422120
C212—C211—C216120C422—C423—C424120
C212—C211—Sb2118.2 (5)C422—C423—H423120
C216—C211—Sb2121.7 (5)C424—C423—H423120
C211—C212—C213120C425—C424—C423120
C211—C212—H212120C425—C424—H424120
C213—C212—H212120C423—C424—H424120
C212—C213—C214120C426—C425—C424120
C212—C213—H213120C426—C425—H425120
C214—C213—H213120C424—C425—H425120
C215—C214—C213120C425—C426—C421120
C215—C214—H214120C425—C426—H426120
C213—C214—H214120C421—C426—H426120
C214—C215—C216120C432—C431—C436120
C214—C215—H215120C432—C431—Sb4119.3 (3)
C216—C215—H215120C436—C431—Sb4120.7 (3)
C215—C216—C211120C433—C432—C431120
C215—C216—H216120C433—C432—H432120
C211—C216—H216120C431—C432—H432120
C222—C221—C226120C432—C433—C434120
C222—C221—Sb2122.9 (4)C432—C433—H433120
C226—C221—Sb2117.1 (4)C434—C433—H433120
C221—C222—C223120C435—C434—C433120
C221—C222—H222120C435—C434—H434120
C223—C222—H222120C433—C434—H434120
C224—C223—C222120C436—C435—C434120
C224—C223—H223120C436—C435—H435120
C222—C223—H223120C434—C435—H435120
C223—C224—C225120C435—C436—C431120
C223—C224—H224120C435—C436—H436120
C225—C224—H224120C431—C436—H436120
C226—C225—C224120F12—B1—F13109.8
C226—C225—H225120F12—B1—F14109.4
C224—C225—H225120F13—B1—F14109.2
C225—C226—C221120F12—B1—F11109.8
C225—C226—H226120F13—B1—F11109.4
C221—C226—H226120F14—B1—F11109.2
C232—C231—C236120F22—B2—F24109.3
C232—C231—Sb2121.7 (5)F22—B2—F21110.4
C236—C231—Sb2118.2 (5)F24—B2—F21109.4
C233—C232—C231120F22—B2—F23109.0
C233—C232—H232120F24—B2—F23109.5
C231—C232—H232120F21—B2—F23109.3
C234—C233—C232120F33—B3—F34109.6
C234—C233—H233120F33—B3—F31110.1
C232—C233—H233120F34—B3—F31109.6
C233—C234—C235120F33—B3—F32109.3
C233—C234—H234120F34—B3—F32108.8
C235—C234—H234120F31—B3—F32109.5
C236—C235—C234120F43—B4—F44109.5
C236—C235—H235120F43—B4—F42109.3
C234—C235—H235120F44—B4—F42109.3
C235—C236—C231120F43—B4—F41109.5
C235—C236—H236120F44—B4—F41109.3
C231—C236—H236120F42—B4—F41109.9
C121—Sb1—C111—C112109.2 (4)C331—Sb3—C311—C31298.3 (4)
C131—Sb1—C111—C112135.7 (4)C37—Sb3—C311—C31226.6 (5)
C17—Sb1—C111—C11219.5 (5)C321—Sb3—C311—C312148.6 (3)
C121—Sb1—C111—C11665.9 (4)C331—Sb3—C311—C31681.9 (4)
C131—Sb1—C111—C11649.2 (4)C37—Sb3—C311—C316153.2 (4)
C17—Sb1—C111—C116165.3 (4)C321—Sb3—C311—C31631.2 (4)
C116—C111—C112—C1130.0C316—C311—C312—C3130.0
Sb1—C111—C112—C113175.1 (5)Sb3—C311—C312—C313179.8 (4)
C111—C112—C113—C1140.0C311—C312—C313—C3140.0
C112—C113—C114—C1150.0C312—C313—C314—C3150.0
C113—C114—C115—C1160.0C313—C314—C315—C3160.0
C114—C115—C116—C1110.0C314—C315—C316—C3110.0
C112—C111—C116—C1150.0C312—C311—C316—C3150.0
Sb1—C111—C116—C115175.1 (4)Sb3—C311—C316—C315179.8 (4)
C111—Sb1—C121—C12221.8 (5)C331—Sb3—C321—C322162.2 (3)
C131—Sb1—C121—C122138.8 (4)C311—Sb3—C321—C32249.7 (4)
C17—Sb1—C121—C122101.0 (5)C37—Sb3—C321—C32273.6 (4)
C111—Sb1—C121—C126156.8 (4)C331—Sb3—C321—C32621.9 (4)
C131—Sb1—C121—C12639.8 (5)C311—Sb3—C321—C326134.4 (3)
C17—Sb1—C121—C12680.4 (5)C37—Sb3—C321—C326102.4 (4)
C126—C121—C122—C1230.0C326—C321—C322—C3230.0
Sb1—C121—C122—C123178.6 (5)Sb3—C321—C322—C323176.0 (4)
C121—C122—C123—C1240.0C321—C322—C323—C3240.0
C122—C123—C124—C1250.0C322—C323—C324—C3250.0
C123—C124—C125—C1260.0C323—C324—C325—C3260.0
C124—C125—C126—C1210.0C324—C325—C326—C3210.0
C122—C121—C126—C1250.0C322—C321—C326—C3250.0
Sb1—C121—C126—C125178.6 (5)Sb3—C321—C326—C325175.9 (4)
C121—Sb1—C131—C13244.5 (4)C311—Sb3—C331—C332125.0 (3)
C111—Sb1—C131—C13269.1 (4)C37—Sb3—C331—C3320.1 (4)
C17—Sb1—C131—C132172.6 (5)C321—Sb3—C331—C332123.2 (3)
C121—Sb1—C131—C136135.5 (4)C311—Sb3—C331—C33651.3 (3)
C111—Sb1—C131—C136110.9 (4)C37—Sb3—C331—C336176.3 (4)
C17—Sb1—C131—C1367.4 (5)C321—Sb3—C331—C33660.6 (3)
C136—C131—C132—C1330.0C336—C331—C332—C3330.0
Sb1—C131—C132—C133180.0 (5)Sb3—C331—C332—C333176.2 (4)
C131—C132—C133—C1340.0C331—C332—C333—C3340.0
C132—C133—C134—C1350.0C332—C333—C334—C3350.0
C133—C134—C135—C1360.0C333—C334—C335—C3360.0
C134—C135—C136—C1310.0C334—C335—C336—C3310.0
C132—C131—C136—C1350.0C332—C331—C336—C3350.0
Sb1—C131—C136—C135180.0 (4)Sb3—C331—C336—C335176.3 (4)
C27—Sb2—C211—C21261.4 (5)C431—Sb4—C411—C41277.6 (4)
C221—Sb2—C211—C21259.4 (5)C421—Sb4—C411—C41234.3 (4)
C231—Sb2—C211—C212173.5 (5)C47—Sb4—C411—C412155.5 (4)
C27—Sb2—C211—C216122.1 (5)C431—Sb4—C411—C416103.7 (4)
C221—Sb2—C211—C216117.1 (5)C421—Sb4—C411—C416144.4 (4)
C231—Sb2—C211—C2163.0 (5)C47—Sb4—C411—C41623.2 (5)
C216—C211—C212—C2130.0C416—C411—C412—C4130.0
Sb2—C211—C212—C213176.6 (5)Sb4—C411—C412—C413178.7 (4)
C211—C212—C213—C2140.0C411—C412—C413—C4140.0
C212—C213—C214—C2150.0C412—C413—C414—C4150.0
C213—C214—C215—C2160.0C413—C414—C415—C4160.0
C214—C215—C216—C2110.0C414—C415—C416—C4110.0
C212—C211—C216—C2150.0C412—C411—C416—C4150.0
Sb2—C211—C216—C215176.5 (5)Sb4—C411—C416—C415178.7 (4)
C27—Sb2—C221—C22220.5 (5)C431—Sb4—C421—C422133.0 (3)
C211—Sb2—C221—C222141.5 (4)C47—Sb4—C421—C4226.9 (5)
C231—Sb2—C221—C222103.9 (5)C411—Sb4—C421—C422112.0 (4)
C27—Sb2—C221—C226161.3 (5)C431—Sb4—C421—C42645.8 (4)
C211—Sb2—C221—C22640.3 (4)C47—Sb4—C421—C426171.9 (4)
C231—Sb2—C221—C22674.3 (5)C411—Sb4—C421—C42669.3 (3)
C226—C221—C222—C2230.0C426—C421—C422—C4230.0
Sb2—C221—C222—C223178.2 (5)Sb4—C421—C422—C423178.8 (4)
C221—C222—C223—C2240.0C421—C422—C423—C4240.0
C222—C223—C224—C2250.0C422—C423—C424—C4250.0
C223—C224—C225—C2260.0C423—C424—C425—C4260.0
C224—C225—C226—C2210.0C424—C425—C426—C4210.0
C222—C221—C226—C2250.0C422—C421—C426—C4250.0
Sb2—C221—C226—C225178.3 (5)Sb4—C421—C426—C425178.8 (4)
C27—Sb2—C231—C23266.5 (7)C421—Sb4—C431—C43244.3 (4)
C211—Sb2—C231—C23258.4 (7)C47—Sb4—C431—C43279.2 (5)
C221—Sb2—C231—C232169.5 (6)C411—Sb4—C431—C432158.5 (3)
C27—Sb2—C231—C236116.0 (6)C421—Sb4—C431—C436136.5 (4)
C211—Sb2—C231—C236119.1 (6)C47—Sb4—C431—C436100.0 (5)
C221—Sb2—C231—C2368.0 (6)C411—Sb4—C431—C43622.3 (4)
C236—C231—C232—C2330.0C436—C431—C432—C4330.0
Sb2—C231—C232—C233177.4 (7)Sb4—C431—C432—C433179.2 (4)
C231—C232—C233—C2340.0C431—C432—C433—C4340.0
C232—C233—C234—C2350.0C432—C433—C434—C4350.0
C233—C234—C235—C2360.0C433—C434—C435—C4360.0
C234—C235—C236—C2310.0C434—C435—C436—C4310.0
C232—C231—C236—C2350.0C432—C431—C436—C4350.0
Sb2—C231—C236—C235177.5 (6)Sb4—C431—C436—C435179.2 (4)

Experimental details

Crystal data
Chemical formula[Sb(CH3)(C6H5)3]BF4
Mr454.90
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)12.874 (4), 13.760 (5), 24.974 (7)
α, β, γ (°)98.82 (3), 93.97 (2), 117.80 (3)
V3)3817 (2)
Z8
Radiation typeMo Kα
µ (mm1)1.48
Crystal size (mm)0.42 × 0.28 × 0.26
Data collection
DiffractometerEnraf-Nonius CAD-4
diffractometer
Absorption correctionGaussian
(NRCVAX; Gabe et al., 1989)
Tmin, Tmax0.689, 0.715
No. of measured, independent and
observed [I > 2σ(I)] reflections
14181, 14181, 8121
Rint?
(sin θ/λ)max1)0.605
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.057, 0.181, 1.03
No. of reflections14181
No. of parameters722
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.15, 0.78

Computer programs: CAD-4-PC Software (Enraf-Nonius, 1992), SET4 and CELDIM in CAD-4-PC Software, DATRD2 in NRCVAX (Gabe et al., 1989), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), NRCVAX, SHELXL97 and WORDPERFECT macro PREP8 (Ferguson, 1998).

 

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