#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102047.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_2102047 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].1/2C6H6' _chemical_formula_sum 'C39 H33 As2 Cl2 Pt' _chemical_formula_weight 917.48 _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 104.78(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.778(2) _cell_length_b 18.712(4) _cell_length_c 16.647(3) _cell_measurement_reflns_used 8150 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 2 _cell_volume 3547.4(13) _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 .941 _diffrn_measured_fraction_theta_max .883 _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 .0309 _diffrn_reflns_av_sigmaI/netI .0371 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 29416 _diffrn_reflns_theta_full 27.80 _diffrn_reflns_theta_max 31.70 _diffrn_reflns_theta_min 1.67 _diffrn_standards_decay_% .00 _exptl_absorpt_coefficient_mu 5.984 _exptl_absorpt_correction_T_max .316 _exptl_absorpt_correction_T_min .295 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.718 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description cube _exptl_crystal_F_000 1780 _exptl_crystal_size_max .27 _exptl_crystal_size_mid .27 _exptl_crystal_size_min .25 _refine_diff_density_max .711 _refine_diff_density_min -.982 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment 'riding model' _refine_ls_matrix_type full _refine_ls_number_parameters 397 _refine_ls_number_reflns 10893 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all .0478 _refine_ls_R_factor_gt .0303 _refine_ls_shift/su_max .004 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.6655P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0652 _reflns_number_gt 8597 _reflns_number_total 10893 _reflns_threshold_expression I>2sigma(I) _cod_data_source_file ns0002.cif _cod_data_source_block 4 _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^)+(0.0207P)^2^+1.6655P] 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^)+(0.0207P)^2^+1.6655P] 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 3547.3(12) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2102047 _cod_database_fobs_code 2102047 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 .953308(9) .171626(6) .702446(7) .03043(4) Uani d . 1 Pt As1 .74731(2) .164150(14) .697130(18) .03049(6) Uani d . 1 As As2 1.15599(3) .182262(16) .699956(19) .03425(7) Uani d . 1 As Cl1 .97985(7) .05019(4) .71652(6) .0521(2) Uani d . 1 Cl Cl2 .92541(7) .29203(4) .68549(6) .04828(19) Uani d . 1 Cl C111 .6551(3) .16163(16) .58269(18) .0369(6) Uani d . 1 C C112 .5555(3) .1207(2) .5584(2) .0522(9) Uani d . 1 C H112 .5302 .0935 .5973 .063 Uiso calc R 1 H C113 .4925(3) .1203(2) .4757(3) .0648(11) Uani d . 1 C H113 .4258 .0919 .4592 .078 Uiso calc R 1 H C114 .5273(4) .1608(2) .4183(2) .0657(11) Uani d . 1 C H114 .4844 .1603 .3631 .079 Uiso calc R 1 H C115 .6262(4) .2023(3) .4428(2) .0686(12) Uani d . 1 C H115 .6495 .2307 .4040 .082 Uiso calc R 1 H C116 .6918(4) .2022(2) .5250(2) .0557(9) Uani d . 1 C H116 .7600 .2293 .5410 .067 Uiso calc R 1 H C121 .6853(3) .24601(15) .74276(19) .0356(6) Uani d . 1 C C122 .7398(3) .26764(17) .8233(2) .0440(7) Uani d . 1 C H122 .8064 .2438 .8534 .053 Uiso calc R 1 H C123 .6954(4) .32425(19) .8587(2) .0552(9) Uani d . 1 C H123 .7307 .3376 .9131 .066 Uiso calc R 1 H C124 .5975(4) .36169(19) .8129(3) .0598(10) Uani d . 1 C H124 .5680 .4002 .8365 .072 Uiso calc R 1 H C125 .5458(4) .3413(2) .7333(3) .0638(11) Uani d . 1 C H125 .4810 .3664 .7025 .077 Uiso calc R 1 H C126 .5886(3) .28337(19) .6976(2) .0500(8) Uani d . 1 C H126 .5523 .2698 .6434 .060 Uiso calc R 1 H C131 .6851(2) .08558(15) .74835(18) .0332(6) Uani d . 1 C C132 .6261(3) .09777(17) .8092(2) .0455(8) Uani d . 1 C H132 .6162 .1442 .8260 .055 Uiso calc R 1 H C133 .5821(3) .0411(2) .8449(2) .0572(10) Uani d . 1 C H133 .5414 .0496 .8850 .069 Uiso calc R 1 H C134 .5981(3) -.02756(19) .8216(2) .0549(9) Uani d . 1 C H134 .5704 -.0656 .8472 .066 Uiso calc R 1 H C135 .6554(3) -.04041(17) .7602(2) .0473(8) Uani d . 1 C H135 .6643 -.0870 .7435 .057 Uiso calc R 1 H C136 .6994(3) .01567(16) .7237(2) .0407(7) Uani d . 1 C H136 .7386 .0069 .6828 .049 Uiso calc R 1 H C211 1.2650(3) .17434(17) .80859(19) .0390(7) Uani d . 1 C C212 1.2407(3) .1258(2) .8645(2) .0511(8) Uani d . 1 C H212 1.1739 .0973 .8496 .061 Uiso calc R 1 H C213 1.3172(4) .1197(3) .9438(2) .0649(11) Uani d . 1 C H213 1.3013 .0871 .9817 .078 Uiso calc R 1 H C214 1.4155(3) .1618(2) .9656(2) .0624(11) Uani d . 1 C H214 1.4661 .1577 1.0184 .075 Uiso calc R 1 H C215 1.4398(3) .2098(2) .9102(2) .0614(10) Uani d . 1 C H215 1.5065 .2383 .9254 .074 Uiso calc R 1 H C216 1.3650(3) .2161(2) .8313(2) .0525(9) Uani d . 1 C H216 1.3820 .2485 .7936 .063 Uiso calc R 1 H C221 1.2018(3) .10654(17) .63556(19) .0398(7) Uani d . 1 C C222 1.1259(3) .08838(19) .5603(2) .0502(8) Uani d . 1 C H222 1.0572 .1143 .5402 .060 Uiso calc R 1 H C223 1.1526(4) .0313(2) .5149(2) .0608(10) Uani d . 1 C H223 1.1024 .0194 .4639 .073 Uiso calc R 1 H C224 1.2534(4) -.0073(2) .5458(3) .0709(12) Uani d . 1 C H224 1.2707 -.0462 .5162 .085 Uiso calc R 1 H C225 1.3284(4) .0112(2) .6200(3) .0747(13) Uani d . 1 C H225 1.3972 -.0147 .6402 .090 Uiso calc R 1 H C226 1.3029(3) .0677(2) .6650(2) .0557(9) Uani d . 1 C H226 1.3542 .0797 .7155 .067 Uiso calc R 1 H C231 1.2035(3) .26967(17) .6542(2) .0429(7) Uani d . 1 C C232 1.2394(4) .2688(2) .5824(2) .0604(10) Uani d . 1 C H232 1.2450 .2256 .5561 .072 Uiso calc R 1 H C233 1.2680(5) .3327(3) .5483(3) .0825(15) Uani d . 1 C H233 1.2914 .3320 .4990 .099 Uiso calc R 1 H C234 1.2614(4) .3966(3) .5878(3) .0818(15) Uani d . 1 C H234 1.2805 .4390 .5653 .098 Uiso calc R 1 H C235 1.2270(4) .3975(2) .6592(3) .0740(13) Uani d . 1 C H235 1.2232 .4407 .6860 .089 Uiso calc R 1 H C236 1.1973(3) .33445(19) .6931(3) .0578(10) Uani d . 1 C H236 1.1731 .3358 .7421 .069 Uiso calc R 1 H C1 1.0577(10) .0604(8) 1.0286(10) .154(4) Uani d . 1 C H1 1.0966 .1024 1.0493 .184 Uiso calc R 1 H C2 .9907(12) .0571(8) .9497(9) .152(4) Uani d . 1 C H2 .9852 .0959 .9141 .182 Uiso calc R 1 H C3 .9329(7) -.0031(10) .9241(5) .142(4) Uani d . 1 C H3 .8838 -.0048 .8707 .171 Uiso calc R 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 .03161(6) .02641(5) .03407(6) -.00062(4) .00981(4) -.00095(4) As1 .03134(14) .02788(13) .03266(14) -.00070(11) .00892(11) .00010(11) As2 .03230(15) .03296(15) .03844(16) -.00131(11) .01078(12) -.00270(12) Cl1 .0482(5) .0288(3) .0825(6) .0003(3) .0227(4) .0043(4) Cl2 .0489(4) .0281(3) .0731(6) .0017(3) .0254(4) .0035(4) C111 .0410(16) .0363(15) .0326(15) .0034(12) .0077(12) -.0019(12) C112 .0408(18) .065(2) .0474(19) -.0064(16) .0047(15) .0037(17) C113 .051(2) .072(3) .061(2) -.004(2) -.0048(19) .002(2) C114 .076(3) .070(3) .040(2) .005(2) -.0059(19) -.0008(19) C115 .089(3) .075(3) .039(2) -.010(2) .011(2) .0113(19) C116 .072(2) .054(2) .0378(18) -.0189(19) .0083(17) .0044(16) C121 .0369(15) .0302(14) .0431(16) -.0023(12) .0168(13) -.0010(12) C122 .0453(18) .0400(17) .0466(18) -.0045(14) .0118(15) -.0036(14) C123 .070(2) .048(2) .055(2) -.0132(18) .0289(19) -.0166(17) C124 .072(3) .0387(18) .082(3) .0021(18) .044(2) -.0111(19) C125 .056(2) .051(2) .086(3) .0221(18) .020(2) .004(2) C126 .0467(19) .0476(19) .053(2) .0106(15) .0087(16) -.0019(16) C131 .0316(14) .0316(14) .0357(15) -.0030(11) .0071(11) .0025(12) C132 .057(2) .0315(15) .056(2) -.0008(14) .0278(17) -.0006(14) C133 .073(3) .0449(19) .068(2) -.0049(18) .043(2) .0015(18) C134 .063(2) .0390(18) .068(2) -.0054(16) .0264(19) .0099(17) C135 .0517(19) .0300(15) .062(2) -.0042(14) .0169(17) -.0034(15) C136 .0413(16) .0353(15) .0480(18) -.0037(13) .0157(14) -.0059(14) C211 .0358(15) .0441(17) .0384(16) .0016(13) .0120(13) -.0065(14) C212 .0457(19) .055(2) .051(2) -.0051(16) .0099(16) .0047(17) C213 .064(3) .083(3) .048(2) .001(2) .0137(19) .013(2) C214 .053(2) .090(3) .0408(19) .007(2) .0049(17) -.008(2) C215 .048(2) .082(3) .050(2) -.006(2) .0040(17) -.012(2) C216 .0464(19) .062(2) .049(2) -.0111(17) .0131(16) -.0065(17) C221 .0386(16) .0392(16) .0447(17) -.0015(13) .0163(14) -.0045(14) C222 .055(2) .048(2) .0471(19) -.0027(16) .0122(16) -.0026(16) C223 .081(3) .060(2) .046(2) -.017(2) .0243(19) -.0166(18) C224 .085(3) .055(2) .084(3) .000(2) .042(3) -.024(2) C225 .065(3) .066(3) .096(3) .020(2) .026(2) -.021(3) C226 .0440(19) .059(2) .064(2) .0046(17) .0139(17) -.0133(19) C231 .0325(16) .0413(17) .0521(19) -.0055(13) .0058(14) .0017(15) C232 .071(3) .062(2) .050(2) -.018(2) .0170(19) .0022(18) C233 .093(4) .093(4) .063(3) -.026(3) .022(2) .022(3) C234 .071(3) .066(3) .102(4) -.014(2) .010(3) .035(3) C235 .059(3) .043(2) .119(4) -.0068(18) .021(3) .005(2) C236 .050(2) .0429(19) .084(3) -.0044(16) .025(2) .0015(19) C1 .130(7) .213(12) .149(8) -.036(7) .090(7) -.059(8) C2 .139(8) .213(12) .135(9) .070(7) .094(7) .062(7) C3 .073(4) .285(15) .061(4) .016(6) .003(3) .008(7) 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 Cl2 Pt Cl1 . 178.79(3) Cl2 Pt As2 . 91.62(2) Cl1 Pt As2 . 88.50(2) Cl2 Pt As1 . 86.62(2) Cl1 Pt As1 . 93.20(2) As2 Pt As1 . 176.692(11) C121 As1 C131 . 101.85(12) C121 As1 C111 . 103.44(13) C131 As1 C111 . 103.57(12) C121 As1 Pt . 114.68(9) C131 As1 Pt . 121.26(9) C111 As1 Pt . 110.11(10) C221 As2 C211 . 104.43(13) C221 As2 C231 . 104.48(14) C211 As2 C231 . 103.96(13) C221 As2 Pt . 111.53(9) C211 As2 Pt . 113.66(9) C231 As2 Pt . 117.53(9) C112 C111 C116 . 119.9(3) C112 C111 As1 . 121.7(2) C116 C111 As1 . 118.4(2) C111 C112 C113 . 119.7(4) C114 C113 C112 . 120.8(4) C113 C114 C115 . 119.4(4) C114 C115 C116 . 120.5(4) C111 C116 C115 . 119.6(4) C126 C121 C122 . 119.4(3) C126 C121 As1 . 121.8(2) C122 C121 As1 . 118.8(2) C123 C122 C121 . 120.2(3) C122 C123 C124 . 120.2(3) C125 C124 C123 . 119.4(3) C124 C125 C126 . 120.8(4) C121 C126 C125 . 120.0(3) C132 C131 C136 . 119.4(3) C132 C131 As1 . 120.9(2) C136 C131 As1 . 119.7(2) C133 C132 C131 . 120.1(3) C134 C133 C132 . 120.4(3) C133 C134 C135 . 120.0(3) C136 C135 C134 . 120.2(3) C135 C136 C131 . 119.8(3) C212 C211 C216 . 119.6(3) C212 C211 As2 . 118.5(2) C216 C211 As2 . 121.8(3) C211 C212 C213 . 119.7(3) C214 C213 C212 . 120.0(4) C215 C214 C213 . 120.4(4) C214 C215 C216 . 120.1(4) C211 C216 C215 . 120.2(4) C226 C221 C222 . 119.6(3) C226 C221 As2 . 121.9(3) C222 C221 As2 . 118.3(2) C221 C222 C223 . 119.9(4) C224 C223 C222 . 119.7(4) C225 C224 C223 . 120.1(4) C224 C225 C226 . 120.5(4) C225 C226 C221 . 120.3(4) C232 C231 C236 . 119.0(3) C232 C231 As2 . 121.1(3) C236 C231 As2 . 119.9(3) C231 C232 C233 . 120.3(4) C234 C233 C232 . 119.9(5) C235 C234 C233 . 119.9(4) C234 C235 C236 . 120.6(4) C231 C236 C235 . 120.3(4) C3 C1 C2 3_757 118.8(9) C3 C2 C1 . 118.4(9) C1 C3 C2 3_757 122.7(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pt Cl2 . 2.2839(9) Pt Cl1 . 2.2975(9) Pt As2 . 2.4063(6) Pt As1 . 2.4092(6) As1 C121 . 1.934(3) As1 C131 . 1.935(3) As1 C111 . 1.938(3) As2 C221 . 1.935(3) As2 C211 . 1.938(3) As2 C231 . 1.946(3) C111 C112 . 1.373(5) C111 C116 . 1.376(4) C112 C113 . 1.388(5) C113 C114 . 1.361(6) C114 C115 . 1.373(6) C115 C116 . 1.389(5) C121 C126 . 1.383(4) C121 C122 . 1.391(4) C122 C123 . 1.378(5) C123 C124 . 1.397(6) C124 C125 . 1.365(6) C125 C126 . 1.391(5) C131 C132 . 1.385(4) C131 C136 . 1.394(4) C132 C133 . 1.380(4) C133 C134 . 1.368(5) C134 C135 . 1.382(5) C135 C136 . 1.378(4) C211 C212 . 1.382(5) C211 C216 . 1.383(5) C212 C213 . 1.400(5) C213 C214 . 1.371(6) C214 C215 . 1.370(6) C215 C216 . 1.386(5) C221 C226 . 1.374(5) C221 C222 . 1.382(5) C222 C223 . 1.389(5) C223 C224 . 1.373(6) C224 C225 . 1.367(6) C225 C226 . 1.372(5) C231 C232 . 1.366(5) C231 C236 . 1.385(5) C232 C233 . 1.402(6) C233 C234 . 1.375(7) C234 C235 . 1.351(7) C235 C236 . 1.391(5) C1 C3 3_757 1.318(13) C1 C2 . 1.350(11) C2 C3 . 1.327(13) C3 C1 3_757 1.318(13)