#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060110.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_4060110 _journal_name_full Organometallics _journal_paper_doi 10.1021/om049211t _journal_year 2005 _chemical_formula_sum 'C30 H20 F12 N O P Pt' _chemical_formula_weight 864.53 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 91.3790(15) _cell_angle_beta 107.0130(14) _cell_angle_gamma 98.4040(15) _cell_formula_units_Z 2 _cell_length_a 9.6483(8) _cell_length_b 12.0183(9) _cell_length_c 13.4404(11) _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 1470.6(2) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 9734 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_min 1.59 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.928 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_crystal_colour gold _exptl_crystal_density_diffrn 1.952 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description iregblok _exptl_crystal_F_000 832 _exptl_crystal_size_max .28 _exptl_crystal_size_mid .23 _exptl_crystal_size_min .20 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 6653 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0197 _refine_ls_R_factor_gt 0.0183 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.4728P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.0471 _reflns_number_gt 6327 _reflns_number_total 6653 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4060110 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.455149(8) 0.286473(6) 0.304718(6) 0.01633(3) Uani 1 1 d . . . P1 P 0.27214(6) 0.26654(5) 0.15501(5) 0.01725(11) Uani 1 1 d . . . F1 F 0.8792(2) -0.11623(15) 0.51978(15) 0.0464(5) Uani 1 1 d . . . F2 F 0.8145(2) -0.17236(17) 0.35828(16) 0.0513(5) Uani 1 1 d . . . F3 F 0.6841(2) -0.23742(14) 0.45419(17) 0.0507(5) Uani 1 1 d . . . F4 F 0.23766(18) -0.11137(14) 0.28719(15) 0.0424(4) Uani 1 1 d . . . F5 F 0.28902(19) -0.05844(16) 0.14947(14) 0.0444(4) Uani 1 1 d . . . F6 F 0.20747(16) 0.05295(13) 0.23673(15) 0.0380(4) Uani 1 1 d . . . F7 F 0.61804(18) 0.48655(17) 0.16929(17) 0.0496(5) Uani 1 1 d . . . F8 F 0.5946(2) 0.64178(17) 0.24085(17) 0.0553(5) Uani 1 1 d . . . F9 F 0.4922(2) 0.60092(15) 0.07554(15) 0.0472(5) Uani 1 1 d . . . F10 F 0.3397(2) 0.65136(13) 0.28528(14) 0.0381(4) Uani 1 1 d . . . F11 F 0.2517(3) 0.64183(17) 0.11820(15) 0.0563(6) Uani 1 1 d . . . F12 F 0.15586(19) 0.52422(17) 0.20712(15) 0.0450(4) Uani 1 1 d . . . O1 O 0.4290(2) 0.45174(14) 0.28884(14) 0.0280(4) Uani 1 1 d . . . N1 N 0.6337(2) 0.34037(17) 0.43287(15) 0.0195(4) Uani 1 1 d . . . C2 C 0.6754(3) 0.4473(2) 0.47329(19) 0.0245(5) Uani 1 1 d . . . H2A H 0.6135 0.4997 0.4494 0.029 Uiso 1 1 calc R . . C3 C 0.8079(3) 0.4819(2) 0.5494(2) 0.0272(5) Uani 1 1 d . . . H3A H 0.8335 0.5565 0.5767 0.033 Uiso 1 1 calc R . . C4 C 0.9028(3) 0.4047(2) 0.58519(19) 0.0239(5) Uani 1 1 d . . . C5 C 0.8563(3) 0.2939(2) 0.54326(19) 0.0237(5) Uani 1 1 d . . . H5A H 0.9163 0.2400 0.5662 0.028 Uiso 1 1 calc R . . C6 C 0.7220(2) 0.26258(19) 0.46790(18) 0.0188(4) Uani 1 1 d . . . C7 C 0.6583(3) 0.14836(19) 0.41853(18) 0.0196(4) Uani 1 1 d . . . C8 C 0.7364(3) 0.0601(2) 0.44934(19) 0.0236(5) Uani 1 1 d . . . H8A H 0.8297 0.0744 0.4972 0.028 Uiso 1 1 calc R . . C9 C 0.6750(3) -0.0493(2) 0.4085(2) 0.0240(5) Uani 1 1 d . . . C10 C 0.5320(3) -0.0698(2) 0.3435(2) 0.0250(5) Uani 1 1 d . . . H10A H 0.4871 -0.1434 0.3201 0.030 Uiso 1 1 calc R . . C11 C 0.4539(3) 0.0196(2) 0.31247(19) 0.0204(5) Uani 1 1 d . . . C12 C 0.5146(2) 0.13413(19) 0.34333(18) 0.0178(4) Uani 1 1 d . . . C13 C 1.0505(3) 0.4378(3) 0.6661(2) 0.0340(6) Uani 1 1 d . . . H13A H 1.1258 0.4173 0.6392 0.051 Uiso 1 1 calc R . . H13B H 1.0514 0.3994 0.7280 0.051 Uiso 1 1 calc R . . H13C H 1.0683 0.5178 0.6825 0.051 Uiso 1 1 calc R . . C14 C 0.7621(3) -0.1434(2) 0.4351(2) 0.0321(6) Uani 1 1 d . . . C15 C 0.2985(3) -0.0222(2) 0.2471(2) 0.0259(5) Uani 1 1 d . . . C16 C 0.3073(3) 0.40491(19) 0.10198(18) 0.0210(5) Uani 1 1 d . . . H16A H 0.3678 0.4000 0.0562 0.025 Uiso 1 1 calc R . . H16B H 0.2151 0.4261 0.0616 0.025 Uiso 1 1 calc R . . C17 C 0.3862(3) 0.49495(19) 0.19246(18) 0.0202(5) Uani 1 1 d . . . C18 C 0.5233(3) 0.5574(2) 0.1698(2) 0.0327(6) Uani 1 1 d . . . C19 C 0.2842(3) 0.5791(2) 0.2010(2) 0.0296(6) Uani 1 1 d . . . C20 C 0.2680(3) 0.17284(19) 0.04600(18) 0.0200(4) Uani 1 1 d . . . C21 C 0.4029(3) 0.1698(2) 0.0283(2) 0.0278(5) Uani 1 1 d . . . H21A H 0.4880 0.2106 0.0740 0.033 Uiso 1 1 calc R . . C22 C 0.4112(3) 0.1065(2) -0.0565(2) 0.0316(6) Uani 1 1 d . . . H22A H 0.5015 0.1058 -0.0681 0.038 Uiso 1 1 calc R . . C23 C 0.2859(3) 0.0445(2) -0.1238(2) 0.0342(6) Uani 1 1 d . . . H23A H 0.2914 0.0024 -0.1811 0.041 Uiso 1 1 calc R . . C24 C 0.1523(3) 0.0449(3) -0.1060(2) 0.0402(7) Uani 1 1 d . . . H24A H 0.0681 0.0020 -0.1508 0.048 Uiso 1 1 calc R . . C25 C 0.1424(3) 0.1091(2) -0.0217(2) 0.0319(6) Uani 1 1 d . . . H25A H 0.0518 0.1094 -0.0105 0.038 Uiso 1 1 calc R . . C26 C 0.0891(2) 0.2585(2) 0.16945(18) 0.0202(5) Uani 1 1 d . . . C27 C 0.0738(3) 0.24109(19) 0.26795(18) 0.0206(5) Uani 1 1 d . . . H27A H 0.1546 0.2298 0.3225 0.025 Uiso 1 1 calc R . . C28 C -0.0610(3) 0.2404(2) 0.2855(2) 0.0250(5) Uani 1 1 d . . . H28A H -0.0704 0.2278 0.3514 0.030 Uiso 1 1 calc R . . C29 C -0.1818(3) 0.2585(2) 0.2049(2) 0.0279(5) Uani 1 1 d . . . H29A H -0.2722 0.2580 0.2166 0.033 Uiso 1 1 calc R . . C30 C -0.1671(3) 0.2773(3) 0.1071(2) 0.0333(6) Uani 1 1 d . . . H30A H -0.2479 0.2900 0.0532 0.040 Uiso 1 1 calc R . . C31 C -0.0324(3) 0.2774(2) 0.0887(2) 0.0295(6) Uani 1 1 d . . . H31A H -0.0234 0.2901 0.0227 0.035 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01424(5) 0.01776(5) 0.01594(5) 0.00144(3) 0.00231(3) 0.00374(3) P1 0.0128(3) 0.0218(3) 0.0165(3) 0.0020(2) 0.0034(2) 0.0026(2) F1 0.0456(10) 0.0377(9) 0.0439(10) 0.0059(8) -0.0112(8) 0.0194(8) F2 0.0610(12) 0.0554(11) 0.0491(11) 0.0078(9) 0.0200(10) 0.0389(10) F3 0.0504(11) 0.0263(8) 0.0730(14) 0.0189(9) 0.0108(10) 0.0118(8) F4 0.0271(9) 0.0311(8) 0.0623(12) 0.0159(8) 0.0068(8) -0.0053(7) F5 0.0331(9) 0.0576(11) 0.0340(9) -0.0123(8) -0.0004(7) 0.0046(8) F6 0.0175(7) 0.0254(8) 0.0660(12) -0.0005(8) 0.0042(7) 0.0046(6) F7 0.0226(8) 0.0582(12) 0.0680(13) -0.0146(10) 0.0147(8) 0.0071(8) F8 0.0443(11) 0.0496(11) 0.0636(13) -0.0266(10) 0.0190(10) -0.0202(9) F9 0.0614(12) 0.0377(9) 0.0507(11) 0.0064(8) 0.0356(10) -0.0053(8) F10 0.0517(11) 0.0263(8) 0.0418(10) -0.0006(7) 0.0195(8) 0.0128(7) F11 0.0821(15) 0.0615(12) 0.0428(11) 0.0292(9) 0.0245(10) 0.0517(12) F12 0.0291(9) 0.0624(12) 0.0479(11) -0.0087(9) 0.0175(8) 0.0107(8) O1 0.0404(11) 0.0198(8) 0.0186(9) 0.0016(7) -0.0014(8) 0.0098(7) N1 0.0173(9) 0.0232(10) 0.0167(9) 0.0000(8) 0.0023(7) 0.0047(8) C2 0.0242(12) 0.0230(11) 0.0230(12) -0.0014(9) 0.0024(10) 0.0036(9) C3 0.0288(13) 0.0252(12) 0.0228(13) -0.0047(10) 0.0023(10) 0.0014(10) C4 0.0183(11) 0.0329(13) 0.0192(12) -0.0032(10) 0.0049(9) 0.0024(10) C5 0.0177(11) 0.0316(13) 0.0212(12) 0.0006(10) 0.0034(9) 0.0074(9) C6 0.0163(11) 0.0230(11) 0.0175(11) 0.0029(9) 0.0049(8) 0.0048(8) C7 0.0177(11) 0.0225(11) 0.0182(11) 0.0018(9) 0.0047(9) 0.0037(9) C8 0.0210(12) 0.0266(12) 0.0218(12) 0.0048(10) 0.0031(9) 0.0061(9) C9 0.0260(12) 0.0237(12) 0.0235(12) 0.0070(9) 0.0062(10) 0.0094(10) C10 0.0263(13) 0.0198(11) 0.0278(13) 0.0030(10) 0.0063(10) 0.0043(9) C11 0.0170(11) 0.0226(11) 0.0216(11) 0.0028(9) 0.0051(9) 0.0041(9) C12 0.0171(11) 0.0203(10) 0.0172(11) 0.0039(9) 0.0061(8) 0.0046(8) C13 0.0219(13) 0.0439(16) 0.0291(14) -0.0082(12) -0.0014(11) 0.0035(11) C14 0.0347(15) 0.0280(13) 0.0318(15) 0.0064(11) 0.0036(12) 0.0120(11) C15 0.0222(12) 0.0186(11) 0.0352(14) 0.0019(10) 0.0064(10) 0.0027(9) C16 0.0193(11) 0.0244(11) 0.0182(11) 0.0041(9) 0.0040(9) 0.0028(9) C17 0.0204(11) 0.0206(11) 0.0197(11) 0.0045(9) 0.0045(9) 0.0064(9) C18 0.0297(14) 0.0287(13) 0.0395(16) -0.0076(12) 0.0136(12) -0.0014(11) C19 0.0347(15) 0.0318(13) 0.0266(13) 0.0069(11) 0.0105(11) 0.0157(11) C20 0.0177(11) 0.0232(11) 0.0186(11) 0.0010(9) 0.0055(9) 0.0017(9) C21 0.0204(12) 0.0302(13) 0.0315(14) -0.0037(11) 0.0072(10) 0.0025(10) C22 0.0290(14) 0.0314(14) 0.0393(16) -0.0038(12) 0.0196(12) 0.0024(11) C23 0.0424(17) 0.0341(14) 0.0272(14) -0.0065(11) 0.0143(12) 0.0029(12) C24 0.0324(15) 0.0480(17) 0.0326(16) -0.0141(13) 0.0057(12) -0.0068(13) C25 0.0204(12) 0.0404(15) 0.0312(14) -0.0083(12) 0.0077(11) -0.0051(11) C26 0.0153(11) 0.0242(11) 0.0211(11) 0.0030(9) 0.0055(9) 0.0030(8) C27 0.0180(11) 0.0233(11) 0.0190(11) 0.0011(9) 0.0033(9) 0.0034(9) C28 0.0251(12) 0.0301(13) 0.0233(12) 0.0041(10) 0.0114(10) 0.0061(10) C29 0.0166(12) 0.0369(14) 0.0333(14) 0.0048(11) 0.0113(10) 0.0058(10) C30 0.0176(12) 0.0519(17) 0.0302(14) 0.0126(12) 0.0045(10) 0.0084(11) C31 0.0198(12) 0.0466(16) 0.0234(13) 0.0106(11) 0.0071(10) 0.0062(11)