#------------------------------------------------------------------------------ #$Date: 2017-10-20 17:32:20 +0100 (Fri, 20 Oct 2017) $ #$Revision: 202201 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000345.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_2000345 loop_ _publ_author_name 'Jones, P. G.' 'Th\"one, C.' _publ_section_title ; Chloro[diphenyl(diphenylphosphino-\kP-methyl)phosphine selenide]gold(I) dichloromethane hemisolvate at 178 K ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2114 _journal_page_last 2116 _journal_paper_doi 10.1107/S0108270192003949 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C25 H22 Au1 Cl1 P2 Se1,0.5(C1 H2 Cl2)' _chemical_formula_sum 'C25.5 H23 Au Cl2 P2 Se' _chemical_formula_weight 738.2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 105.86(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.790(3) _cell_length_b 18.050(4) _cell_length_c 15.118(4) _cell_volume 2569.8(12) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 7.49 _exptl_crystal_density_diffrn 1.91 _exptl_crystal_F_000 1412 _cod_data_source_file ha0101.cif _cod_data_source_block ha0101a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2017-10-20 Marking atom 'C(0)' as belonging to disorder group '-1' to denote its disorder around special position. Antanas Vaitkus, 2017-10-20 Marking atom 'C(0)' as having the occupancy of 0.5 after consulting the original publication. Correcting the value of the _chemical_formula_sum data item by changing it from 'C26 H23 Au Cl2 P2 Se' to 'C25.5 H23 Au Cl2 P2 Se'. Antanas Vaitkus, 2017-10-20 Marking attached hydrogen atoms. Antanas Vaitkus, 2017-10-20 ; _cod_original_cell_volume 2570 _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C26 H23 Au1 Cl2 P2 Se1' _cod_database_code 2000345 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-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_occupancy _atom_site_U_iso_or_equiv _atom_site_attached_hydrogens _atom_site_disorder_group Au .72281(3) .17868(2) .69747(2) 1 .02740(10) 0 . Se .38280(10) .18825(6) .59264(7) 1 .0380(4) 0 . Cl .7024(2) .11760(10) .8276(2) 1 .0315(8) 0 . P(1) .7617(2) .23510(10) .5758(2) 1 .0234(7) 0 . P(2) .4379(2) .22640(10) .4755(2) 1 .0269(8) 0 . C(1) .6024(8) .2806(5) .5048(6) 1 .027(2) 0 . C(12) .8078(6) .0967(3) .5075(4) 1 .035(2) 0 . C(13) .8509 .0488 .4479 1 .051(3) 0 . C(14) .9090 .0772 .3804 1 .051(3) 0 . C(15) .9240 .1536 .3725 1 .045(3) 0 . C(16) .8809 .2015 .4320 1 .035(2) 0 . C(11) .8228 .1731 .4996 1 .0245(18) 0 . C(22) .8616(5) .3826(3) .5744(4) 1 .035(2) 0 . C(23) .9669 .4368 .5976 1 .047(3) 0 . C(24) 1.1036 .4180 .6492 1 .045(3) 0 . C(25) 1.1351 .3449 .6777 1 .045(3) 0 . C(26) 1.0297 .2907 .6546 1 .038(2) 0 . C(21) .8930 .3096 .6029 1 .0238(19) 0 . C(32) .4178(6) .0814(3) .4119(4) 1 .040(2) 0 . C(33) .4372 .0241 .3546 1 .049(3) 0 . C(34) .5012 .0384 .2845 1 .047(3) 0 . C(35) .5456 .1101 .2716 1 .045(3) 0 . C(36) .5261 .1674 .3289 1 .032(2) 0 . C(31) .4622 .1531 .3990 1 .030(2) 0 . C(42) .3326(5) .3249(3) .3277(4) 1 .035(2) 0 . C(43) .2330 .3746 .2763 1 .041(2) 0 . C(44) .1098 .3902 .3023 1 .037(2) 0 . C(45) .0864 .3562 .3797 1 .043(3) 0 . C(46) .1860 .3065 .4311 1 .038(2) 0 . C(41) .3092 .2909 .4051 1 .030(2) 0 . Cl(0) .3990(3) .0439(2) .0333(2) 1 .0648(13) 0 . C(0) .531(2) -.0133(11) .0649(14) 0.5 .040(5) 2 -1 H(1A) .6212 .2916 .4485 1 ? 0 . H(1B) .5863 .3244 .5364 1 ? 0 . H(12) .7678 .0772 .5540 1 ? 0 . H(13) .8406 -.0038 .4534 1 ? 0 . H(14) .9386 .0442 .3394 1 ? 0 . H(15) .9640 .1731 .3260 1 ? 0 . H(16) .8913 .2541 .4226 1 ? 0 . H(22) .7675 .3956 .5389 1 ? 0 . H(23) .9453 .4871 .5780 1 ? 0 . H(24) 1.1761 .4553 .6652 1 ? 0 . H(25) 1.2292 .3320 .7132 1 ? 0 . H(26) 1.0514 .2405 .6741 1 ? 0 . H(32) .3738 .0715 .4602 1 ? 0 . H(33) .4066 -.0252 .3635 1 ? 0 . H(34) .5146 -.0010 .2451 1 ? 0 . H(35) .5896 .1200 .2233 1 ? 0 . H(36) .5567 .2167 .3200 1 ? 0 . H(42) .4174 .3141 .3099 1 ? 0 . H(43) .2491 .3980 .2230 1 ? 0 . H(44) .0412 .4244 .2669 1 ? 0 . H(45) .0016 .3670 .3976 1 ? 0 . H(46) .1699 .2831 .4844 1 ? 0 . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl Au P(1) 175.20(10) Au P(1) C(11) 113.7(2) Au P(1) C(21) 114.8(2) C(11) P(1) C(21) 105.1(3) Se P(2) C(31) 113.9(2) Se P(2) C(41) 113.8(2) C(31) P(2) C(41) 106.5(3) P(1) C(11) C(12) 119.5(2) P(1) C(21) C(22) 122.9(2) P(2) C(31) C(32) 119.2(2) P(2) C(41) C(42) 121.5(2) Au P(1) C(1) 112.3(3) C(1) P(1) C(11) 106.2(4) C(1) P(1) C(21) 103.6(3) Se P(2) C(1) 112.5(3) C(1) P(2) C(31) 106.5(4) C(1) P(2) C(41) 102.8(3) P(1) C(1) P(2) 117.0(5) P(1) C(11) C(16) 120.5(2) P(1) C(21) C(26) 117.1(2) P(2) C(31) C(36) 120.8(2) P(2) C(41) C(46) 118.5(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Au Cl 2.311(3) Se P(2) 2.104(3) P(1) C(11) 1.821(7) P(2) C(1) 1.832(8) P(2) C(41) 1.827(6) Au P(1) 2.224(3) P(1) C(1) 1.828(8) P(1) C(21) 1.828(5) P(2) C(31) 1.816(7)