#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000186.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_2000186 loop_ _publ_author_name 'Chen, Y.-J.' 'Wang, J.-C.' 'Wang, Yu' _publ_section_title ; Structure of trans-[Rh(CO)Cl{P(C~6~H~5~)~3~}~2~]: a centrosymmetric triclinic phase ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2441 _journal_page_last 2442 _journal_paper_doi 10.1107/S0108270191005589 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C37 H30 Cl O P2 Rh' _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.56(2) _cell_angle_beta 89.70(2) _cell_angle_gamma 110.48(2) _cell_formula_units_Z 1 _cell_length_a 9.182(3) _cell_length_b 9.640(2) _cell_length_c 10.384(2) _cell_volume 815.7(4) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_crystal_density_diffrn 1.41 _exptl_crystal_F_000 352 _cod_data_source_file cr0301.cif _cod_data_source_block cr0301a _cod_depositor_comments ; Marking atoms 'Cl', 'C10' and 'O10' as being disordered around a special position with the occupancies of 0.5. Antanas Vaitkus, 2018-06-15 Updating the coordinates of the 'Cl' atom by changing them from ".2120(2) .1590(2) -.0864(2)" to "-.2120(2) -.1590(2) .0864(2)" after consulting the original publication. Antanas Vaitkus, 2018-06-15 ; _cod_original_cell_volume 815.7(9) _cod_original_sg_symbol_H-M P-1 _cod_original_formula_sum C37H30ClOP2Rh _cod_database_code 2000186 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -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_disorder_group Rh .000 .000 .000 2.549(7) 1 . Cl -.2120(2) -.1590(2) .0864(2) 4.69(5) 0.5 -1 P .01922(9) .20796(9) .19370(8) 2.77(2) 1 . O10 .2554(8) .1962(7) -.1060(6) 7.1(2) 0.5 -1 C10 .1573(9) .1176(8) -.0631(7) 3.9(2) 0.5 -1 C11 .1273(4) .4061(4) .1913(4) 3.65(8) 1 . C12 .2873(5) .4510(5) .1841(4) 5.00(10) 1 . C13 .3724(7) .5991(5) .1784(5) 7.00(10) 1 . C14 .2973(8) .6993(6) .1782(6) 8.9(2) 1 . C15 .1430(8) .6549(5) .1817(6) 9.1(2) 1 . C16 .0532(6) .5082(4) .1888(5) 6.20(10) 1 . C21 -.1719(4) .2105(4) .2392(4) 3.48(8) 1 . C22 -.2081(4) .2410(4) .3715(4) 4.15(9) 1 . C23 -.3578(5) .2411(5) .3981(5) 5.80(10) 1 . C24 -.4646(5) .2156(6) .2956(5) 6.80(10) 1 . C25 -.4294(5) .1863(6) .1653(5) 6.70(10) 1 . C26 -.2822(5) .1824(5) .1356(5) 5.50(10) 1 . C31 .1154(4) .1998(4) .3435(3) 3.10(7) 1 . C32 .1221(4) .0602(4) .3428(4) 4.14(9) 1 . C33 .1934(5) .0494(5) .4553(4) 5.70(10) 1 . C34 .2564(5) .1757(6) .5660(4) 5.90(10) 1 . C35 .2503(6) .3155(6) .5683(5) 6.6(2) 1 . C36 .1800(5) .3294(5) .4567(4) 5.10(10) 1 . H12 .337 .379 .183 6.0 1 . H13 .482 .630 .175 6.0 1 . H14 .357 .801 .175 6.0 1 . H15 .095 .727 .180 6.0 1 . H16 -.057 .478 .192 6.0 1 . H22 -.132 .262 .443 6.0 1 . H23 -.384 .259 .489 6.0 1 . H24 -.565 .218 .315 6.0 1 . H25 -.505 .168 .094 6.0 1 . H26 -.258 .160 .044 6.0 1 . H32 .078 -.030 .265 6.0 1 . H33 .197 -.048 .455 6.0 1 . H34 .305 .167 .642 6.0 1 . H35 .295 .404 .647 6.0 1 . H36 .176 .427 .458 6.0 1 .