#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102044.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2102044 loop_ _publ_author_name 'Johansson, Maria H.' 'Otto, Stefanus' 'Roodt, Andreas' 'Oskarsson, \%Ake' _publ_section_title ; Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of trans-dichlorobis(triphenylarsine)platinum(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 226 _journal_page_last 233 _journal_paper_doi 10.1107/S0108768199014500 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety '[PtCl2(As(C6H5)3)2]' _chemical_formula_sum 'C36 H30 As2 Cl2 Pt' _chemical_formula_weight 878.43 _chemical_name_common trans-dichlorobistriphenylarsineplatinum(II) _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 111.83(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 9.2706(19) _cell_length_b 19.726(4) _cell_length_c 9.830(2) _cell_measurement_reflns_used 8192 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 2 _cell_volume 1668.7(7) _computing_cell_refinement 'Siemens SMART' _computing_data_collection 'Siemens SMART' _computing_data_reduction 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .927 _diffrn_measured_fraction_theta_max .887 _diffrn_measurement_device_type 'SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0286 _diffrn_reflns_av_sigmaI/netI .0327 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 13750 _diffrn_reflns_theta_full 27.84 _diffrn_reflns_theta_max 31.60 _diffrn_reflns_theta_min 2.06 _diffrn_standards_decay_% .00 _exptl_absorpt_coefficient_mu 6.355 _exptl_absorpt_correction_T_max .339 _exptl_absorpt_correction_T_min .274 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.748 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description cube _exptl_crystal_F_000 848 _exptl_crystal_size_max .20 _exptl_crystal_size_mid .19 _exptl_crystal_size_min .17 _refine_diff_density_max .973 _refine_diff_density_min -.997 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment 'riding model' _refine_ls_matrix_type full _refine_ls_number_parameters 190 _refine_ls_number_reflns 5096 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all .0376 _refine_ls_R_factor_gt .0262 _refine_ls_shift/su_max .029 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.5297P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0608 _reflns_number_gt 4229 _reflns_number_total 5096 _reflns_threshold_expression I>2sigma(I) _cod_data_source_file ns0002.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.5297P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.5297P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1668.8(6) _cod_original_sg_symbol_H-M P21/n _cod_database_code 2102044 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Pt .0000 .0000 .5000 .03138(5) Uani d S 1 Pt As1 -.02462(3) .095905(13) .64176(3) .03464(7) Uani d . 1 As Cl1 .21184(10) -.03996(4) .69233(9) .0567(2) Uani d . 1 Cl C111 .0493(3) .17962(14) .5873(3) .0405(6) Uani d . 1 C C112 .1054(5) .23103(18) .6869(5) .0723(11) Uani d . 1 C H112 .1112 .2258 .7828 .087 Uiso calc R 1 H C113 .1538(6) .2913(2) .6425(7) .0961(17) Uani d . 1 C H113 .1927 .3262 .7098 .115 Uiso calc R 1 H C114 .1450(6) .2994(2) .5044(8) .0985(18) Uani d . 1 C H114 .1766 .3399 .4758 .118 Uiso calc R 1 H C115 .0893(6) .2480(3) .4058(6) .0944(16) Uani d . 1 C H115 .0838 .2535 .3100 .113 Uiso calc R 1 H C116 .0409(5) .18767(19) .4470(4) .0626(9) Uani d . 1 C H116 .0029 .1529 .3792 .075 Uiso calc R 1 H C121 -.2386(4) .11557(16) .6117(4) .0474(7) Uani d . 1 C C122 -.3290(5) .0648(2) .6338(6) .0815(13) Uani d . 1 C H122 -.2869 .0219 .6619 .098 Uiso calc R 1 H C123 -.4816(6) .0770(3) .6145(7) .1038(19) Uani d . 1 C H123 -.5405 .0425 .6323 .125 Uiso calc R 1 H C124 -.5465(5) .1374(4) .5707(6) .0972(18) Uani d . 1 C H124 -.6495 .1449 .5589 .117 Uiso calc R 1 H C125 -.4602(5) .1887(3) .5431(5) .0906(16) Uani d . 1 C H125 -.5062 .2304 .5090 .109 Uiso calc R 1 H C126 -.3043(4) .1783(2) .5660(4) .0618(9) Uani d . 1 C H126 -.2450 .2133 .5506 .074 Uiso calc R 1 H C131 .0796(4) .09512(15) .8531(3) .0492(7) Uani d . 1 C C132 -.0043(7) .0952(2) .9434(5) .0805(13) Uani d . 1 C H132 -.1123 .0946 .9030 .097 Uiso calc R 1 H C133 .0723(11) .0961(3) 1.0939(6) .120(2) Uani d . 1 C H133 .0158 .0949 1.1547 .144 Uiso calc R 1 H C134 .2300(11) .0986(3) 1.1530(5) .127(3) Uani d . 1 C H134 .2804 .1019 1.2541 .152 Uiso calc R 1 H C135 .3173(8) .0963(3) 1.0648(6) .115(2) Uani d . 1 C H135 .4253 .0956 1.1059 .138 Uiso calc R 1 H C136 .2388(6) .0950(3) .9127(5) .0801(13) Uani d . 1 C H136 .299 .088 .861 .096 Uiso d . 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt .03475(7) .02837(7) .03033(7) .00174(5) .01129(5) -.00118(5) As1 .03974(14) .03138(13) .03460(13) -.00031(11) .01591(11) -.00467(11) Cl1 .0539(4) .0553(5) .0457(4) .0148(4) .0009(4) .0009(3) C111 .0362(14) .0340(14) .0504(17) -.0007(11) .0149(13) -.0008(12) C112 .093(3) .0448(19) .068(2) -.0194(19) .018(2) -.0128(17) C113 .097(4) .044(2) .119(4) -.025(2) .008(3) .003(2) C114 .079(3) .060(3) .149(5) -.014(2) .035(3) .041(3) C115 .112(4) .084(3) .099(4) -.001(3) .053(3) .043(3) C116 .077(3) .057(2) .057(2) -.0075(18) .029(2) .0085(17) C121 .0414(16) .0524(17) .0525(18) -.0020(13) .0223(14) -.0147(14) C122 .067(3) .068(3) .125(4) -.017(2) .053(3) -.020(3) C123 .068(3) .124(5) .143(5) -.038(3) .066(3) -.053(4) C124 .048(2) .157(5) .092(3) .003(3) .032(2) -.046(4) C125 .062(3) .137(5) .071(3) .043(3) .022(2) -.004(3) C126 .058(2) .077(3) .054(2) .0175(18) .0246(17) -.0003(17) C131 .072(2) .0401(15) .0346(14) -.0046(15) .0186(15) -.0040(12) C132 .122(4) .081(3) .051(2) .007(3) .046(3) -.002(2) C133 .203(8) .118(5) .048(3) -.003(5) .057(4) -.007(3) C134 .222(8) .090(4) .036(2) -.035(5) .011(4) -.003(2) C135 .122(5) .122(5) .058(3) -.038(4) -.017(3) .004(3) C136 .076(3) .098(3) .049(2) -.019(3) .003(2) -.004(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As .0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle Cl1 Pt Cl1 . 3_556 180.0 Cl1 Pt As1 . 3_556 88.33(3) Cl1 Pt As1 3_556 3_556 91.67(3) Cl1 Pt As1 . . 91.67(3) Cl1 Pt As1 3_556 . 88.33(3) As1 Pt As1 3_556 . 180.0 C121 As1 C111 . . 103.59(13) C121 As1 C131 . . 103.85(15) C111 As1 C131 . . 102.50(13) C121 As1 Pt . . 112.43(9) C111 As1 Pt . . 112.94(9) C131 As1 Pt . . 119.79(10) C116 C111 C112 . . 120.1(3) C116 C111 As1 . . 119.1(2) C112 C111 As1 . . 120.8(3) C111 C112 C113 . . 119.2(4) C114 C113 C112 . . 120.9(4) C113 C114 C115 . . 119.6(4) C114 C115 C116 . . 120.6(5) C111 C116 C115 . . 119.6(4) C122 C121 C126 . . 119.0(3) C122 C121 As1 . . 118.7(3) C126 C121 As1 . . 122.3(3) C121 C122 C123 . . 120.4(5) C124 C123 C122 . . 121.3(5) C123 C124 C125 . . 119.6(4) C124 C125 C126 . . 120.2(5) C121 C126 C125 . . 119.4(4) C136 C131 C132 . . 120.0(4) C136 C131 As1 . . 119.1(3) C132 C131 As1 . . 120.9(3) C131 C132 C133 . . 120.0(6) C134 C133 C132 . . 120.0(6) C133 C134 C135 . . 121.1(5) C134 C135 C136 . . 118.4(6) C131 C136 C135 . . 120.4(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pt Cl1 . 2.3003(11) Pt Cl1 3_556 2.3003(11) Pt As1 3_556 2.4104(4) Pt As1 . 2.4104(4) As1 C121 . 1.933(3) As1 C111 . 1.938(3) As1 C131 . 1.939(3) C111 C116 . 1.362(5) C111 C112 . 1.371(4) C112 C113 . 1.396(6) C113 C114 . 1.339(8) C114 C115 . 1.366(8) C115 C116 . 1.384(5) C121 C122 . 1.374(5) C121 C126 . 1.378(5) C122 C123 . 1.377(6) C123 C124 . 1.331(8) C124 C125 . 1.378(8) C125 C126 . 1.393(5) C131 C136 . 1.371(6) C131 C132 . 1.381(5) C132 C133 . 1.382(7) C133 C134 . 1.359(10) C134 C135 . 1.389(9) C135 C136 . 1.399(6)