#------------------------------------------------------------------------------ #$Date: 2008-03-04 17:31:11 +0000 (Tue, 04 Mar 2008) $ #$Revision: 226 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003604.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_2003604 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _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 'C48 H40 Cl6 In2 P2' _chemical_formula_weight 1121.08 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 9.199(3) _cell_length_b 10.278(3) _cell_length_c 13.057(3) _cell_angle_alpha 102.17(2) _cell_angle_beta 99.36(3) _cell_angle_gamma 92.69(2) _cell_volume 1186.5(6) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.569 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 6 _cell_measurement_theta_max 22 _exptl_absorpt_coefficient_mu 1.410 _cell_measurement_temperature 300(1) _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 0.287 _exptl_absorpt_correction_T_max 0.359 _diffrn_reflns_number 8318 _reflns_number_total 4160 _reflns_number_observed 3452 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 2 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 3.9 _refine_ls_structure_factor_coef 'F^2^' _refine_ls_R_factor_obs 0.0319 _refine_ls_wR_factor_obs 0.0758 _refine_ls_wR_factor_all 0.0812 _refine_ls_goodness_of_fit_obs 1.057 _refine_ls_goodness_of_fit_all 1.025 _refine_ls_number_reflns 4160 _refine_ls_number_parameters 262 _refine_ls_hydrogen_treatment 'starre C---H-Gruppen' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0496P)^2^] mit P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.002 _refine_diff_density_max 0.807 _refine_diff_density_min -0.637 _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 ##; 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 0.07874(3) 0.43949(3) 0.07189(2) 0.0433(1) Cl(1) 1 0.1247(1) 0.2153(1) -0.00027(9) 0.0696(3) Cl(2) 1 0.3273(1) 0.5334(1) 0.15458(8) 0.0575(2) Cl(3) 1 -0.0238(1) 0.4258(1) 0.22894(8) 0.0650(3) P 1 0.44394(9) 0.92059(9) 0.71304(6) 0.0358(2) C(11) 1 0.3944(4) 0.7767(3) 0.6056(3) 0.0403(7) C(12) 1 0.4763(4) 0.7484(4) 0.5245(3) 0.0471(8) H(12) 1 0.5618(4) 0.8020(4) 0.5273(3) 0.080 C(13) 1 0.4321(5) 0.6422(4) 0.4405(3) 0.060(1) H(13) 1 0.4889(5) 0.6230(4) 0.3873(3) 0.080 C(14) 1 0.3049(5) 0.5637(4) 0.4340(3) 0.067(1) H(14) 1 0.2744(5) 0.4927(4) 0.3759(3) 0.080 C(15) 1 0.2228(5) 0.5904(5) 0.5134(4) 0.073(1) H(15) 1 0.1368(5) 0.5367(5) 0.5090(4) 0.080 C(16) 1 0.2660(4) 0.6962(4) 0.6004(3) 0.062(1) H(16) 1 0.2103(4) 0.7132(4) 0.6544(3) 0.080 C(21) 1 0.3389(3) 1.0556(4) 0.6828(3) 0.0402(8) C(22) 1 0.3530(4) 1.1771(4) 0.7559(3) 0.0493(9) H(22) 1 0.4171(4) 1.1889(4) 0.8207(3) 0.080 C(23) 1 0.2719(5) 1.2809(4) 0.7327(4) 0.062(1) H(23) 1 0.2804(5) 1.3619(4) 0.7818(4) 0.080 C(24) 1 0.1787(5) 1.2627(5) 0.6361(4) 0.065(1) H(24) 1 0.1244(5) 1.3323(5) 0.6206(4) 0.080 C(25) 1 0.1643(4) 1.1446(5) 0.5627(4) 0.064(1) H(25) 1 0.1012(4) 1.1345(5) 0.4977(4) 0.080 C(26) 1 0.2438(4) 1.0401(4) 0.5854(3) 0.0497(9) H(26) 1 0.2339(4) 0.9593(4) 0.5356(3) 0.080 C(31) 1 0.6372(3) 0.9710(3) 0.7248(2) 0.0375(7) C(32) 1 0.6819(4) 1.0934(4) 0.7067(3) 0.0491(9) H(32) 1 0.6118(4) 1.1507(4) 0.6883(3) 0.080 C(33) 1 0.8305(4) 1.1305(4) 0.7157(3) 0.059(1) H(33) 1 0.8605(4) 1.2125(4) 0.7031(3) 0.080 C(34) 1 0.9347(4) 1.0454(5) 0.7437(3) 0.057(1) H(34) 1 1.0349(4) 1.0710(5) 0.7511(3) 0.080 C(35) 1 0.8911(4) 0.9245(5) 0.7602(3) 0.062(1) H(35) 1 0.9617(4) 0.8671(5) 0.7775(3) 0.080 C(36) 1 0.7425(4) 0.8858(4) 0.7514(3) 0.056(1) H(36) 1 0.7135(4) 0.8031(4) 0.7634(3) 0.080 C(41) 1 0.4003(3) 0.8741(3) 0.8304(3) 0.0387(7) C(42) 1 0.3060(4) 0.9444(4) 0.8900(3) 0.0463(8) H(42) 1 0.2692(4) 1.0213(4) 0.8730(3) 0.080 C(43) 1 0.2671(4) 0.8989(4) 0.9752(3) 0.055(1) H(43) 1 0.2028(4) 0.9453(4) 1.0146(3) 0.080 C(44) 1 0.3216(4) 0.7866(4) 1.0023(3) 0.0519(9) H(44) 1 0.2950(4) 0.7574(4) 1.0599(3) 0.080 C(45) 1 0.4155(5) 0.7179(4) 0.9437(3) 0.058(1) H(45) 1 0.4537(5) 0.6422(4) 0.9622(3) 0.080 C(46) 1 0.4541(4) 0.7601(4) 0.8574(3) 0.055(1) H(46) 1 0.5165(4) 0.7117(4) 0.8173(3) 0.080 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 0.0449(2) 0.0156(1) 0.0045(1) 0.0459(2) 0.0106(1) 0.0396(1) Cl(1) 0.0872(8) 0.0248(5) 0.0118(6) 0.0521(6) 0.0015(5) 0.0657(6) Cl(2) 0.0492(5) 0.0038(5) 0.0028(4) 0.0626(6) 0.0168(5) 0.0598(6) Cl(3) 0.0622(6) 0.0067(5) 0.0207(5) 0.0807(7) 0.0120(5) 0.0545(6) P 0.0293(4) 0.0053(4) 0.0083(3) 0.0423(5) 0.0111(4) 0.0379(4) C(11) 0.036(2) 0.001(2) 0.006(1) 0.045(2) 0.012(2) 0.040(2) C(12) 0.049(2) -0.001(2) 0.011(2) 0.050(2) 0.010(2) 0.043(2) C(13) 0.069(3) 0.003(2) 0.011(2) 0.065(3) 0.006(2) 0.045(2) C(14) 0.083(3) 0.000(2) -0.005(2) 0.060(3) 0.004(2) 0.049(2) C(15) 0.061(3) -0.029(2) 0.000(2) 0.075(3) 0.010(2) 0.074(3) C(16) 0.051(2) -0.011(2) 0.018(2) 0.070(3) 0.009(2) 0.063(2) C(21) 0.027(2) 0.008(1) 0.012(1) 0.050(2) 0.019(2) 0.049(2) C(22) 0.041(2) 0.005(2) 0.009(2) 0.050(2) 0.014(2) 0.058(2) C(23) 0.055(2) 0.011(2) 0.024(2) 0.052(2) 0.021(2) 0.086(3) C(24) 0.052(2) 0.025(2) 0.024(2) 0.074(3) 0.046(3) 0.089(3) C(25) 0.048(2) 0.016(2) 0.008(2) 0.092(4) 0.037(3) 0.062(3) C(26) 0.042(2) 0.013(2) 0.011(2) 0.066(3) 0.020(2) 0.046(2) C(31) 0.030(2) 0.004(1) 0.008(1) 0.047(2) 0.007(1) 0.036(2) C(32) 0.038(2) 0.010(2) 0.016(2) 0.053(2) 0.022(2) 0.063(2) C(33) 0.044(2) -0.003(2) 0.021(2) 0.060(3) 0.020(2) 0.077(3) C(34) 0.030(2) -0.002(2) 0.005(2) 0.084(3) 0.017(2) 0.057(2) C(35) 0.032(2) 0.012(2) 0.006(2) 0.084(3) 0.031(2) 0.076(3) C(36) 0.034(2) 0.009(2) 0.008(2) 0.061(3) 0.028(2) 0.078(3) C(41) 0.033(2) 0.005(1) 0.009(1) 0.048(2) 0.027(2) 0.037(2) C(42) 0.046(2) 0.013(2) 0.015(2) 0.051(2) 0.016(2) 0.047(2) C(43) 0.060(2) 0.013(2) 0.024(2) 0.063(3) 0.011(2) 0.046(2) C(44) 0.059(2) -0.002(2) 0.012(2) 0.061(2) 0.017(2) 0.039(2) C(45) 0.064(3) 0.020(2) 0.018(2) 0.060(3) 0.030(2) 0.062(2) C(46) 0.056(2) 0.025(2) 0.028(2) 0.061(2) 0.027(2) 0.060(2)