#------------------------------------------------------------------------------ #$Date: 2018-07-17 10:28:41 +0100 (Tue, 17 Jul 2018) $ #$Revision: 209080 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101578.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_8101578 loop_ _publ_author_name 'Dakternieks, D.' 'Lim, A. E. K.' 'Jurkschat, K.' 'Tiekink, E. R. T.' _publ_section_title ; Crystal structure of chloro[4-(1-chloro-1,1-diphenylstannyl)-butyl] diphenylstannane, Ph~2~ClSn(CH~2~)~4~SnPh~2~Cl ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 515 _journal_page_last 516 _journal_volume 214 _journal_year 1999 _chemical_formula_moiety 'C28 H28 Cl2 Sn2' _chemical_formula_sum 'C28 H28 Cl2 Sn2' _chemical_formula_weight 672.82 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.85(6) _cell_angle_beta 102.58(5) _cell_angle_gamma 99.92(3) _cell_formula_units_Z 1 _cell_length_a 9.146(3) _cell_length_b 12.946(6) _cell_length_c 6.360(5) _cell_measurement_temperature 293 _cell_volume 703.8(8) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.587 _refine_ls_R_factor_obs 0.0420 _refine_ls_wR_factor_obs 0.0500 _cod_depositor_comments ; Correcting the _cell_formula_units_Z data item value by changing it from '1 (dimer)' to '1'. Antanas Vaitkus, 2018-07-17 ; _cod_original_formula_units_Z '1 (dimer)' _cod_database_code 8101578 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Sn 0.38214(3) 0.18445(2) 0.09179(5) 0.04985(8) 1.000 . Uani d ? Cl 0.3629(2) 0.1609(1) -0.2969(2) 0.0744(4) 1.000 . Uani d ? C(1) 0.2221(5) 0.0469(3) 0.1064(7) 0.059(1) 1.000 . Uani d ? C(2) 0.0600(4) 0.0429(3) -0.0199(7) 0.053(1) 1.000 . Uani d ? C(3) 0.3117(4) 0.3327(3) 0.1662(7) 0.054(1) 1.000 . Uani d ? C(4) 0.3272(6) 0.3836(4) 0.3832(9) 0.073(2) 1.000 . Uani d ? C(5) 0.2802(7) 0.4802(5) 0.432(1) 0.092(2) 1.000 . Uani d ? C(6) 0.2184(8) 0.5258(5) 0.274(1) 0.098(2) 1.000 . Uani d ? C(7) 0.2006(8) 0.4768(6) 0.058(1) 0.111(3) 1.000 . Uani d ? C(8) 0.2457(7) 0.3784(4) 0.0028(9) 0.083(2) 1.000 . Uani d ? C(9) 0.6211(4) 0.1995(3) 0.2256(8) 0.055(1) 1.000 . Uani d ? C(10) 0.6731(5) 0.1521(4) 0.4025(9) 0.074(2) 1.000 . Uani d ? C(11) 0.8292(7) 0.1664(5) 0.494(1) 0.090(2) 1.000 . Uani d ? C(12) 0.9325(5) 0.2271(5) 0.413(1) 0.082(2) 1.000 . Uani d ? C(13) 0.8816(6) 0.2714(4) 0.241(1) 0.081(2) 1.000 . Uani d ? C(14) 0.7276(5) 0.2571(4) 0.1505(8) 0.066(1) 1.000 . Uani d ? H(1) 0.2238 0.0492 0.2571 0.071 1.000 . Uiso c ? H(1) 0.2520 -0.0164 0.0448 0.071 1.000 . Uiso c ? H(2) 0.0370 0.1112 0.0243 0.063 1.000 . Uiso c ? H(2) 0.0549 0.0283 -0.1737 0.063 1.000 . Uiso c ? H(4) 0.3702 0.3527 0.4998 0.087 1.000 . Uiso c ? H(5) 0.2926 0.5144 0.5830 0.110 1.000 . Uiso c ? H(6) 0.1873 0.5918 0.3111 0.117 1.000 . Uiso c ? H(7) 0.1574 0.5089 -0.0558 0.133 1.000 . Uiso c ? H(8) 0.2302 0.3438 -0.1484 0.099 1.000 . Uiso c ? H(10) 0.6013 0.1105 0.4587 0.088 1.000 . Uiso c ? H(11) 0.8646 0.1341 0.6118 0.109 1.000 . Uiso c ? H(12) 1.0395 0.2382 0.4780 0.098 1.000 . Uiso c ? H(13) 0.9533 0.3124 0.1836 0.098 1.000 . Uiso c ? H(14) 0.6943 0.2887 0.0305 0.080 1.000 . Uiso c ? 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 Sn 0.0479(2) 0.0488(2) 0.0526(2) 0.0106(1) 0.0122(1) 0.0122(1) Cl 0.1040(9) 0.0795(8) 0.0445(7) 0.0256(7) 0.0257(6) 0.0138(6) C(1) 0.054(2) 0.059(3) 0.059(3) 0.006(2) 0.007(2) 0.017(2) C(2) 0.053(2) 0.054(2) 0.050(2) 0.010(2) 0.008(2) 0.014(2) C(3) 0.054(2) 0.047(2) 0.061(3) 0.013(2) 0.013(2) 0.015(2) C(4) 0.089(4) 0.065(3) 0.067(3) 0.024(3) 0.025(3) 0.013(2) C(5) 0.101(4) 0.069(4) 0.102(5) 0.021(3) 0.038(4) -0.003(3) C(6) 0.115(5) 0.069(4) 0.132(6) 0.042(4) 0.055(5) 0.030(4) C(7) 0.121(5) 0.096(5) 0.139(6) 0.061(4) 0.026(5) 0.058(5) C(8) 0.109(4) 0.082(4) 0.073(4) 0.043(3) 0.030(3) 0.029(3) C(9) 0.045(2) 0.047(2) 0.069(3) 0.011(2) 0.016(2) 0.006(2) C(10) 0.061(3) 0.080(3) 0.097(4) 0.024(2) 0.031(3) 0.041(3) C(11) 0.080(4) 0.112(5) 0.089(4) 0.041(3) 0.010(3) 0.043(4) C(12) 0.051(3) 0.085(4) 0.101(4) 0.020(3) 0.013(3) 0.006(3) C(13) 0.059(3) 0.073(3) 0.113(5) 0.007(2) 0.033(3) 0.020(3) C(14) 0.060(3) 0.065(3) 0.078(3) 0.011(2) 0.023(2) 0.023(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn Cl 2.397(2) . . ? Sn C(1) 2.132(6) . . ? Sn C(3) 2.131(5) . . ? Sn C(9) 2.126(5) . . ? C(1) C(2) 1.511(8) . . ? C(1) H(1a) 0.95 . . no C(1) H(1b) 0.95 . . no C(2) C(2) 1.52(1) . . ? C(2) H(2a) 0.95 . . no C(2) H(2b) 0.95 . . no C(3) C(4) 1.378(9) . . ? C(3) C(8) 1.369(9) . . ? C(4) C(5) 1.39(1) . . ? C(4) H(4) 0.95 . . no C(5) C(6) 1.33(1) . . ? C(5) H(5) 0.95 . . no C(6) C(7) 1.36(1) . . ? C(6) H(6) 0.95 . . no C(7) C(8) 1.41(1) . . ? C(7) H(7) 0.95 . . no C(8) H(8) 0.95 . . no C(9) C(10) 1.413(9) . . ? C(9) C(14) 1.349(8) . . ? C(10) C(11) 1.384(9) . . ? C(10) H(10) 0.95 . . no C(11) C(12) 1.37(1) . . ? C(11) H(11) 0.95 . . no C(12) C(13) 1.36(1) . . ? C(12) H(12) 0.95 . . no C(13) C(14) 1.367(9) . . ? C(13) H(13) 0.95 . . no C(14) H(14) 0.95 . . no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30653865