#------------------------------------------------------------------------------ #$Date: 2018-06-17 16:45:41 +0100 (Sun, 17 Jun 2018) $ #$Revision: 208466 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000278.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_2000278 loop_ _publ_author_name 'Robinson, P. D.' 'Ali, I. A.' 'Hinckley, C. C.' _publ_section_title ;Structures of c-acetonitrile-ab-dibromo-d-carbonyl-ef-bis(triphenylphosphine)osmium(2+) and b-acetonitrile-af-dibromo-d-carbonyl-ce-bis(triphenylphosphine)osmium(2+) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1397 _journal_page_last 1401 _journal_paper_doi 10.1107/S0108270191000173 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C39 H33 Br2 N O Os P2' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.278(5) _cell_length_b 24.462(8) _cell_length_c 10.823(3) _cell_volume 3515(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 6.003 _exptl_crystal_density_diffrn 1.783 _exptl_crystal_F_000 1832 _cod_data_source_file cr0287.cif _cod_data_source_block cr0287a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 Marking attached hydrogen atoms. Antanas Vaitkus, 2017-03-24 ; _cod_original_sg_symbol_H-M P212121 _cod_original_formula_sum 'Br2 C39 H33 N1 O1 P2 Os1' _cod_database_code 2000278 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens Os(1) .48728(3) .66680(2) .27753(4) 0 Br(1) .41897(8) .76195(5) .21030(10) 0 Br(2) .43430(10) .63363(6) .05900(10) 0 P(1) .5859(2) .59260(10) .3521(3) 0 P(2) .3242(2) .64220(10) .3484(3) 0 C(1) .7222(8) .6116(5) .3480(10) 0 C(2) .7932(8) .5788(5) .2910(10) 1 C(3) .8920(10) .5966(6) .283(2) 1 C(4) .9234(9) .6446(6) .3330(10) 1 C(5) .8530(10) .6766(6) .3910(10) 1 C(6) .7547(9) .6608(6) .3990(10) 1 C(7) .5890(8) .5247(4) .2780(10) 0 C(8) .6020(10) .4779(7) .342(2) 1 C(9) .6050(10) .4268(6) .285(2) 1 C(10) .5980(10) .4245(7) .159(2) 1 C(11) .5870(10) .4704(8) .094(2) 1 C(12) .5820(10) .5213(6) .1500(10) 1 C(13) .5660(8) .5755(4) .5160(10) 0 C(14) .4830(10) .5412(4) .5470(10) 1 C(15) .4600(10) .5307(6) .6710(10) 1 C(16) .5190(10) .5532(6) .7630(10) 1 C(17) .6000(10) .5850(6) .7320(10) 1 C(18) .6250(10) .5966(5) .6110(10) 1 C(19) .2934(8) .5684(5) .3530(10) 0 C(20) .2250(10) .5487(5) .4400(10) 1 C(21) .2070(10) .4929(5) .4470(10) 1 C(22) .2550(10) .4568(6) .3710(10) 1 C(23) .3210(10) .4769(5) .2810(10) 1 C(24) .3408(7) .5329(4) .2760(10) 1 C(25) .2888(8) .6628(5) .5050(10) 0 C(26) .1887(8) .6747(5) .5350(10) 1 C(27) .1620(10) .6823(5) .6590(10) 1 C(28) .2310(10) .6783(5) .7500(10) 1 C(29) .3310(10) .6670(5) .7210(10) 1 C(30) .3581(8) .6582(4) .6020(10) 1 C(31) .2228(7) .6689(5) .2515(9) 0 C(32) .1880(8) .7222(5) .2650(10) 1 C(33) .1140(10) .7438(7) .188(2) 1 C(34) .0760(10) .7129(8) .0970(10) 1 C(35) .1090(10) .6586(7) .0800(10) 1 C(36) .1830(10) .6369(6) .1590(10) 1 C(37) .5205(8) .7042(4) .4280(10) 0 O(1) .5365(6) .7267(3) .5039(8) 0 N(1) .6157(7) .6906(4) .1817(8) 0 C(38) .6861(9) .6979(5) .1240(10) 0 C(39) .7780(10) .7090(6) .0540(10) 3