#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003605.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003605 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1120 _journal_page_last 1124 _publ_section_title ; Die Chloroindate [PPh~4~]~2~[In~2~Cl~6~] und [PPh~4~]~2~[InCl~5~].CH~3~CN ; _chemical_formula_sum 'C50 H43 Cl5 In N P2' _chemical_formula_weight 1011.93 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P-1' _cell_length_a 10.093(2) _cell_length_b 11.018(3) _cell_length_c 22.133(4) _cell_angle_alpha 96.03(2) _cell_angle_beta 95.25(2) _cell_angle_gamma 107.34(2) _cell_volume 2316.8(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.451 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 7 _cell_measurement_theta_max 14 _exptl_absorpt_coefficient_mu 0.902 _cell_measurement_temperature 299(2) _exptl_crystal_colour farblos _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w-scan' _exptl_absorpt_correction_type 'empirisch nach \y-scans' _exptl_absorpt_correction_T_min 0.861 _exptl_absorpt_correction_T_max 0.892 _diffrn_reflns_number 8795 _reflns_number_total 8108 _reflns_number_observed 7095 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0092 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 2 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 4.2 _refine_ls_structure_factor_coef 'F^2^' _refine_ls_R_factor_obs 0.0297 _refine_ls_wR_factor_obs 0.0762 _refine_ls_wR_factor_all 0.0804 _refine_ls_goodness_of_fit_obs 1.075 _refine_ls_goodness_of_fit_all 1.056 _refine_ls_number_reflns 8108 _refine_ls_number_parameters 564 _refine_ls_hydrogen_treatment 'starre C---H-Gruppen' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0441P)^2^ + 1.1111P] mit P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.135 _refine_diff_density_max 0.720 _refine_diff_density_min -0.457 _refine_ls_extinction_method keine _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' ; International Tables for Crystallography (1992). Bd. C, Tabelle 4.2.6.8 und 6.1.1.4 ; 0.0033 0.0016 'H' 'H' ; International Tables for Crystallography (1992). Bd. C, Tabelle 4.2.6.8 und 6.1.1.4 ; 0.0000 0.0000 'P' 'P' ; International Tables for Crystallography (1992). Bd. C, Tabelle 4.2.6.8 und 6.1.1.4 ; 0.1023 0.0942 'Cl' 'Cl' ; International Tables for Crystallography (1992). Bd. C, Tabelle 4.2.6.8 und 6.1.1.4 ; 0.1484 0.1585 'In' 'In' ; International Tables for Crystallography (1992). Bd. C, Tabelle 4.2.6.8 und 6.1.1.4 ; -0.7276 1.3100 'N' 'N' ; International Tables for Crystallography (1992). Bd. C, Tabelle 4.2.6.8 und 6.1.1.4 ; 0.0061 0.0033 _computing_structure_solution ; ORTEX (McArdle, 1994), SCHAKAL (Keller, 1988) ; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv In 1 0.33422(2) 0.02187(2) 0.238645(8) 0.03987(7) Cl(1) 1 0.23077(9) 0.07623(8) 0.14216(3) 0.0636(2) Cl(2) 1 0.42730(9) -0.02031(8) 0.34104(4) 0.0693(2) Cl(3) 1 0.22173(8) -0.20521(6) 0.20658(4) 0.0565(2) Cl(4) 1 0.56821(8) 0.09958(8) 0.21228(4) 0.0633(2) Cl(5) 1 0.23044(9) 0.16027(8) 0.29605(4) 0.0652(2) C(1) 1 0.5259(8) 0.9549(6) 0.4931(3) 0.117(2) N 0.5 0.5707(9) 0.8656(11) 0.4771(4) 0.149(5) P(11) 1 -0.07452(7) 0.66741(6) 0.40350(3) 0.0435(2) C(111) 1 0.0688(3) 0.6111(3) 0.3864(1) 0.0459(6) C(121) 1 0.1951(3) 0.6956(3) 0.3763(1) 0.0527(7) H(121) 1 0.2058(3) 0.7828(3) 0.3781(1) 0.06(1) C(131) 1 0.3045(4) 0.6504(3) 0.3636(1) 0.0630(8) H(131) 1 0.3882(4) 0.7068(3) 0.3559(2) 0.07(1) C(141) 1 0.2902(4) 0.5219(4) 0.3625(1) 0.0685(9) H(141) 1 0.3644(4) 0.4919(4) 0.3541(1) 0.08(1) C(151) 1 0.1669(4) 0.4379(3) 0.3736(1) 0.0660(9) H(151) 1 0.1584(4) 0.3514(3) 0.3732(1) 0.07(1) C(161) 1 0.0560(4) 0.4809(3) 0.3856(1) 0.0563(7) H(161) 1 -0.0274(4) 0.4235(3) 0.3931(1) 0.08(1) C(211) 1 -0.0251(3) 0.7669(2) 0.4773(1) 0.0481(6) C(221) 1 -0.1170(4) 0.8274(3) 0.4995(2) 0.0617(8) H(221) 1 -0.1984(4) 0.8232(3) 0.4749(2) 0.054(9) C(231) 1 -0.0873(5) 0.8935(3) 0.5580(2) 0.073(1) H(231) 1 -0.1497(5) 0.9327(3) 0.5731(2) 0.085(1) C(241) 1 0.0330(5) 0.9017(3) 0.5937(2) 0.076(1) H(241) 1 0.0518(5) 0.9460(3) 0.6332(2) 0.10(1) C(251) 1 0.1273(4) 0.8453(3) 0.5720(2) 0.076(1) H(251) 1 0.2107(4) 0.8536(3) 0.5961(2) 0.08(1) C(261) 1 0.0963(4) 0.7757(3) 0.5134(1) 0.0608(8) H(261) 1 0.1580(4) 0.7351(3) 0.4987(1) 0.055(9) C(311) 1 -0.2246(3) 0.5324(3) 0.4075(1) 0.0487(6) C(321) 1 -0.2747(3) 0.5077(3) 0.4622(1) 0.0549(7) H(321) 1 -0.2316(3) 0.5613(3) 0.4984(1) 0.058(9) C(331) 1 -0.3908(4) 0.4011(3) 0.4623(2) 0.0681(9) H(331) 1 -0.4267(4) 0.3845(3) 0.4989(2) 0.09(1) C(341) 1 -0.4528(4) 0.3205(3) 0.4095(2) 0.0706(9) H(341) 1 -0.5305(4) 0.2496(3) 0.4101(2) 0.09(1) C(351) 1 -0.4002(4) 0.3444(3) 0.3556(2) 0.076(1) H(351) 1 -0.4411(4) 0.2884(3) 0.3198(2) 0.10(1) C(361) 1 -0.2875(4) 0.4506(3) 0.3540(2) 0.0692(9) H(361) 1 -0.2536(4) 0.4675(3) 0.3170(2) 0.08(1) C(411) 1 -0.1273(3) 0.7494(2) 0.3441(1) 0.0451(6) C(421) 1 -0.0447(3) 0.7926(3) 0.2993(1) 0.0531(7) H(421) 1 0.0419(3) 0.7791(3) 0.2996(1) 0.07(1) C(431) 1 -0.0911(4) 0.8556(3) 0.2552(2) 0.0622(8) H(431) 1 -0.0359(4) 0.8834(3) 0.2248(2) 0.08(1) C(441) 1 -0.2174(4) 0.8776(3) 0.2558(2) 0.0665(9) H(441) 1 -0.2475(4) 0.9205(3) 0.2260(2) 0.07(1) C(451) 1 -0.2995(4) 0.8368(4) 0.2999(2) 0.074(1) H(451) 1 -0.3849(4) 0.8528(4) 0.3004(2) 0.11(1) C(461) 1 -0.2562(3) 0.7720(3) 0.3436(2) 0.0654(8) H(461) 1 -0.3133(3) 0.7430(3) 0.3731(2) 0.08(1) P(22) 1 0.71497(7) 0.43798(7) 0.08456(3) 0.0428(2) C(112) 1 0.6006(3) 0.4894(2) 0.1311(1) 0.0414(6) C(122) 1 0.5379(4) 0.4109(3) 0.1725(1) 0.0586(8) H(122) 1 0.5593(4) 0.3356(3) 0.1771(1) 0.06(1) C(132) 1 0.4440(4) 0.4453(3) 0.2066(2) 0.0691(9) H(132) 1 0.4000(4) 0.3920(3) 0.2335(2) 0.07(1) C(142) 1 0.4152(4) 0.5577(3) 0.2010(2) 0.0660(9) H(142) 1 0.3527(4) 0.5809(3) 0.2246(2) 0.07(1) C(152) 1 0.4781(3) 0.6363(3) 0.1607(1) 0.0602(8) H(152) 1 0.4589(3) 0.7130(3) 0.1575(1) 0.08(1) C(162) 1 0.5694(3) 0.6018(3) 0.1250(1) 0.0485(6) H(162) 1 0.6100(3) 0.6540(3) 0.0969(1) 0.05(1) C(212) 1 0.6172(3) 0.3041(3) 0.0284(1) 0.0467(6) C(222) 1 0.6847(4) 0.2589(3) -0.0170(1) 0.0623(8) H(222) 1 0.7791(4) 0.2994(3) -0.0188(1) 0.07(1) C(232) 1 0.6106(5) 0.1537(4) -0.0593(2) 0.075(1) H(232) 1 0.6554(5) 0.1234(4) -0.0897(2) 0.08(1) C(242) 1 0.4718(5) 0.0936(3) -0.0569(2) 0.077(1) H(242) 1 0.4226(5) 0.0228(3) -0.0856(2) 0.08(1) C(252) 1 0.4055(4) 0.1378(3) -0.0124(2) 0.0731(9) H(252) 1 0.3109(4) 0.0972(3) -0.0111(2) 0.08(1) C(262) 1 0.4777(3) 0.2418(3) 0.0306(1) 0.0568(7) H(262) 1 0.4321(3) 0.2701(3) 0.0612(1) 0.067(1) C(312) 1 0.8352(3) 0.3894(3) 0.1341(1) 0.0523(7) C(322) 1 0.9135(5) 0.4762(4) 0.1845(2) 0.091(1) H(322) 1 0.9011(5) 0.5564(4) 0.1927(2) 0.12(2) C(332) 1 1.0100(5) 0.4420(5) 0.2221(2) 0.107(2) H(332) 1 1.0656(5) 0.5008(5) 0.2547(2) 0.16(2) C(342) 1 1.0234(5) 0.3224(5) 0.2114(2) 0.092(1) H(342) 1 1.0884(5) 0.3001(5) 0.2368(2) 0.09(1) C(352) 1 0.9424(5) 0.2350(5) 0.1639(2) 0.088(1) H(352) 1 0.9503(5) 0.1528(5) 0.1579(2) 0.09(1) C(362) 1 0.8479(4) 0.2685(4) 0.1243(2) 0.0677(9) H(362) 1 0.7938(4) 0.2095(4) 0.0915(2) 0.06(1) C(412) 1 0.8052(3) 0.5692(3) 0.0464(1) 0.0471(6) C(422) 1 0.7671(3) 0.5702(3) -0.0153(1) 0.0598(8) H(422) 1 0.6983(3) 0.5004(3) -0.0381(1) 0.06(1) C(432) 1 0.8319(4) 0.6759(4) -0.0430(2) 0.074(1) H(432) 1 0.8070(4) 0.6760(4) -0.0845(2) 0.09(1) C(442) 1 0.9310(4) 0.7787(4) -0.0101(2) 0.072(1) H(442) 1 0.9722(4) 0.8495(4) -0.0290(2) 0.08(1) C(452) 1 0.9705(4) 0.7794(4) 0.0501(2) 0.083(1) H(452) 1 1.0392(4) 0.8503(4) 0.0723(2) 0.09(1) C(462) 1 0.9086(4) 0.6743(4) 0.0789(2) 0.076(1) H(462) 1 0.9368(4) 0.6746(4) 0.1201(2) 0.10(1) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 In 0.04878(11) 0.01856(8) 0.01345(8) 0.03397(10) 0.00691(7) 0.04250(11) Cl(1) 0.0870(6) 0.0381(4) 0.0020(4) 0.0636(5) 0.0107(3) 0.0493(4) Cl(2) 0.0953(6) 0.0312(4) 0.0030(4) 0.0643(5) 0.0196(4) 0.0539(4) Cl(3) 0.0694(5) 0.0160(3) 0.0227(4) 0.0360(3) 0.0030(3) 0.0656(4) Cl(4) 0.0542(4) 0.0228(4) 0.0255(4) 0.0668(5) 0.0211(4) 0.0774(5) Cl(5) 0.0809(5) 0.0491(4) 0.0164(4) 0.0730(5) -0.0016(4) 0.0575(4) C(1) 0.140(5) 0.061(4) 0.004(3) 0.127(5) 0.045(4) 0.101(4) N 0.102(8) 0.021(8) 0.023(6) 0.207(14) 0.071(9) 0.130(9) P(11) 0.0512(4) 0.0103(3) 0.0112(3) 0.0361(3) 0.0026(3) 0.0413(4) C(111) 0.058(2) 0.019(1) 0.0108(1) 0.043(1) 0.005(1) 0.040(1) C(121) 0.060(2) 0.020(1) 0.011(1) 0.046(2) 0.011(1) 0.057(2) C(131) 0.060(2) 0.030(2) 0.014(2) 0.077(2) 0.018(2) 0.060(2) C(141) 0.088(2) 0.058(2) 0.017(2) 0.090(3) 0.013(2) 0.050(2) C(151) 0.108(3) 0.046(2) 0.015(2) 0.057(2) 0.009(1) 0.049(2) C(161) 0.083(2) 0.024(2) 0.015(2) 0.044(2) 0.009(1) 0.047(2) C(211) 0.063(2) 0.007(1) 0.012(1) 0.033(1) 0.002(1) 0.043(2) C(221) 0.076(2) 0.020(2) 0.017(2) 0.049(2) -0.001(1) 0.059(2) C(231) 0.103(3) 0.021(2) 0.028(2) 0.052(2) -0.003(2) 0.064(2) C(241) 0.115(3) 0.004(2) 0.019(2) 0.048(2) -0.004(2) 0.052(2) C(251) 0.090(3) 0.007(2) -0.003(2) 0.066(2) 0.000(2) 0.055(2) C(261) 0.071(2) 0.014(2) 0.008(2) 0.055(2) 0.0019(1) 0.052(2) C(311) 0.054(2) 0.008(1) 0.008(1) 0.039(1) 0.004(1) 0.048(2) C(321) 0.062(2) 0.008(1) 0.009(1) 0.048(2) 0.007(1) 0.049(2) C(331) 0.071(2) 0.007(2) 0.018(2) 0.065(2) 0.020(2) 0.063(2) C(341) 0.064(2) -0.003(2) 0.002(2) 0.052(2) 0.017(2) 0.083(2) C(351) 0.083(2) -0.007(2) -0.003(2) 0.059(2) -0.004(2) 0.064(2) C(361) 0.081(2) -0.005(2) 0.011(2) 0.060(2) -0.001(2) 0.048(2) C(411) 0.050(2) 0.014(1) 0.009(1) 0.040(1) 0.003(1) 0.045(1) C(421) 0.056(2) 0.025(1) 0.015(1) 0.058(2) 0.013(1) 0.053(2) C(431) 0.071(2) 0.028(2) 0.015(2) 0.068(2) 0.020(2) 0.055(2) C(441) 0.070(2) 0.028(2) -0.002(2) 0.069(2) 0.014(2) 0.064(2) C(451) 0.061(2) 0.039(2) 0.007(2) 0.091(3) 0.014(2) 0.080(2) C(461) 0.055(2) 0.026(2) 0.020(2) 0.081(2) 0.018(2) 0.067(2) P(22) 0.0467(4) 0.0262(3) 0.0082(3) 0.0534(4) 0.0098(3) 0.0366(3) C(112) 0.047(1) 0.021(1) 0.005(1) 0.046(1) 0.005(1) 0.035(1) C(122) 0.081(2) 0.036(2) 0.026(2) 0.056(2) 0.021(1) 0.055(2) C(132) 0.086(2) 0.036(2) 0.039(2) 0.076(2) 0.024(2) 0.061(2) C(142) 0.075(2) 0.043(2) 0.026(2) 0.083(2) 0.010(2) 0.055(2) C(152) 0.077(2) 0.044(2) 0.016(2) 0.063(2) 0.009(2) 0.057(2) C(162) 0.060(2) 0.026(1) 0.009(1) 0.051(2) 0.011(1) 0.042(1) C(212) 0.057(2) 0.029(1) 0.010(1) 0.051(2) 0.009(1) 0.041(1) C(222) 0.079(2) 0.038(2) 0.025(2) 0.068(2) 0.009(2) 0.052(2) C(232) 0.127(3) 0.053(2) 0.029(2) 0.069(2) 0.007(2) 0.048(2) C(242) 0.118(3) 0.023(2) 0.005(2) 0.052(2) 0.002(2) 0.057(2) C(252) 0.077(2) 0.012(2) 0.004(2) 0.062(2) 0.004(2) 0.072(2) C(262) 0.064(2) 0.024(2) 0.010(1) 0.057(2) 0.006(1) 0.053(2) C(312) 0.055(2) 0.036(2) 0.009(1) 0.070(2) 0.018(2) 0.046(2) C(322) 0.118(3) 0.052(3) -0.027(2) 0.092(3) 0.008(2) 0.067(2) C(332) 0.114(4) 0.051(3) -0.031(3) 0.124(4) 0.025(3) 0.085(3) C(342) 0.086(3) 0.069(3) 0.006(2) 0.145(4) 0.048(3) 0.074(3) C(352) 0.109(3) 0.075(3) 0.025(3) 0.105(3) 0.043(3) 0.088(3) C(362) 0.075(2) 0.041(2) 0.012(2) 0.075(2) 0.023(2) 0.068(2) C(412) 0.043(1) 0.020(1) 0.010(1) 0.059(2) 0.012(1) 0.044(2) C(422) 0.059(2) 0.016(2) 0.002(1) 0.068(2) 0.017(2) 0.051(2) C(432) 0.075(2) 0.025(2) 0.015(2) 0.092(3) 0.033(2) 0.062(2) C(442) 0.062(2) 0.018(2) 0.027(2) 0.077(2) 0.031(2) 0.084(3) C(452) 0.069(2) -0.004(2) 0.014(2) 0.076(2) 0.009(2) 0.086(3) C(462) 0.074(2) 0.004(2) 0.003(2) 0.089(3) 0.007(2) 0.050(2)