#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200286.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_2200286 loop_ _publ_author_name 'Coles, Simon J.' 'Hursthouse, Michael B.' 'Joy, Jon S.' 'Paver, Michael A.' _publ_section_title ; [2,2-Bis(chloromethyl)propylene]bis(diphenylstibine) ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m261 _journal_page_last m262 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Sb2 (C6 H5)4 (C5 H8 Cl2)]' _chemical_formula_moiety 'C29 H28 Cl2 Sb2' _chemical_formula_sum 'C29 H28 Cl2 Sb2' _chemical_formula_weight 690.91 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 103.67(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.578(3) _cell_length_b 12.009(2) _cell_length_c 15.849(3) _cell_measurement_temperature 150(2) _cell_volume 2696.2(9) _exptl_crystal_density_diffrn 1.702 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _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 ; _cod_database_code 2200286 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .19743(18) .9803(2) .09451(16) .0229(5) Uani d . 1 . . C C2 .24796(18) .8963(2) .06461(18) .0285(6) Uani d . 1 . . C H2 .2556 .8263 .0933 .034 Uiso calc R 1 . . H C3 .28708(19) .9129(2) -.00580(19) .0329(6) Uani d . 1 . . C H3 .3217 .8549 -.0247 .039 Uiso calc R 1 . . H C4 .27586(19) 1.0136(3) -.04866(19) .0323(6) Uani d . 1 . . C H4 .3029 1.0253 -.0969 .039 Uiso calc R 1 . . H C5 .22453(19) 1.0983(2) -.02071(18) .0322(6) Uani d . 1 . . C H5 .2151 1.1673 -.0508 .039 Uiso calc R 1 . . H C6 .18742(19) 1.0814(2) .05103(18) .0297(6) Uani d . 1 . . C H6 .1544 1.1403 .0709 .036 Uiso calc R 1 . . H C7 .08813(18) .7910(2) .16749(17) .0265(6) Uani d . 1 . . C C8 .02188(19) .7794(2) .08824(18) .0340(6) Uani d . 1 . . C H8 .0029 .8427 .0525 .041 Uiso calc R 1 . . H C9 -.0162(2) .6758(2) .0616(2) .0424(8) Uani d . 1 . . C H9 -.0616 .6687 .0079 .051 Uiso calc R 1 . . H C10 .0114(2) .5832(3) .1127(2) .0448(8) Uani d . 1 . . C H10 -.0149 .5124 .0944 .054 Uiso calc R 1 . . H C11 .0774(2) .5938(2) .1907(2) .0429(8) Uani d . 1 . . C H11 .0969 .53 .2258 .052 Uiso calc R 1 . . H C12 .11514(19) .6970(2) .21784(19) .0316(6) Uani d . 1 . . C H12 .1602 .7036 .2718 .038 Uiso calc R 1 . . H C13 .01975(18) 1.04800(18) .17578(17) .0199(5) Uani d . 1 . . C H13A .0232 1.0971 .1265 .024 Uiso calc R 1 . . H H13B -.0342 .9967 .1557 .024 Uiso calc R 1 . . H C14 0 1.1206(3) .25 .0190(7) Uani d S 1 . . C C15 .08448(17) 1.1935(2) .29216(16) .0239(5) Uani d . 1 . . C H15A .1375 1.1449 .321 .029 Uiso calc R 1 . . H H15B .0672 1.2402 .3374 .029 Uiso calc R 1 . . H Sb1 .149395(11) .949625(13) .210673(10) .02181(10) Uani d . 1 . . Sb Cl1 .12339(5) 1.28256(6) .21571(5) .03507(18) Uani d . 1 . . Cl 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 C1 .0176(12) .0260(13) .0250(13) -.0020(10) .0049(10) -.0041(11) C2 .0244(13) .0252(14) .0365(15) .0044(11) .0081(12) -.0011(12) C3 .0263(15) .0337(15) .0392(16) .0041(12) .0090(13) -.0098(13) C4 .0252(15) .0411(16) .0320(15) -.0011(13) .0092(12) -.0037(13) C5 .0308(15) .0310(15) .0366(15) .0002(12) .0114(13) .0044(12) C6 .0285(15) .0231(13) .0385(16) .0020(11) .0100(13) -.0011(12) C7 .0241(13) .0200(13) .0390(15) .0018(10) .0147(12) -.0002(11) C8 .0304(15) .0283(15) .0423(16) .0011(12) .0069(13) -.0041(12) C9 .0301(16) .0377(18) .058(2) -.0054(13) .0078(14) -.0160(15) C10 .0407(18) .0274(16) .075(2) -.0087(14) .0311(18) -.0164(17) C11 .052(2) .0192(14) .070(2) .0084(14) .0386(18) .0093(15) C12 .0300(15) .0239(14) .0449(17) .0034(12) .0170(13) .0023(12) C13 .0146(12) .0185(13) .0256(13) -.0002(9) .0026(11) -.0014(9) C14 .0157(16) .0149(16) .0265(18) 0 .0050(14) 0 C15 .0221(12) .0193(12) .0317(14) -.0017(10) .0089(11) .0001(10) Sb1 .01911(13) .01996(13) .02567(14) .00323(6) .00394(9) -.00063(6) Cl1 .0350(4) .0252(4) .0477(4) -.0108(3) .0151(3) .0010(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 . 1.386(4) ? C1 C2 . 1.396(4) ? C1 Sb1 . 2.151(3) yes C2 C3 . 1.383(4) ? C3 C4 . 1.378(4) ? C4 C5 . 1.395(4) ? C5 C6 . 1.385(4) ? C7 C12 . 1.384(4) ? C7 C8 . 1.399(4) ? C7 Sb1 . 2.146(3) yes C8 C9 . 1.386(4) ? C9 C10 . 1.379(5) ? C10 C11 . 1.381(5) ? C11 C12 . 1.383(4) ? C13 C14 . 1.545(3) ? C13 Sb1 . 2.186(2) yes C14 C15 . 1.530(3) ? C14 C15 2 1.530(3) ? C14 C13 2 1.545(3) ? C15 Cl1 . 1.805(2) ?