#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000384.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_2000384 loop_ _publ_author_name 'Staples, R. J.' 'Khan, Md. N. I.' 'Wang, S.' 'Fackler, Jnr, J. P.' _publ_section_title ; Structure of trans-dicyanobis(triphenylphosphine)platinum(II) dimethanol solvate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2213 _journal_page_last 2215 _journal_paper_doi 10.1107/S0108270192003512 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C38 H30 N2 P2 Pt1,2(C1 H4 O1)' _chemical_formula_sum 'C40 H38 N2 O2 P2 Pt' _chemical_formula_weight 835.790 _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 111.000(10) _cell_angle_beta 104.070(10) _cell_angle_gamma 90.650(10) _cell_formula_units_Z 1 _cell_length_a 7.7360(10) _cell_length_b 10.406(2) _cell_length_c 12.111(3) _cell_volume 877.6(3) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7103 _exptl_absorpt_coefficient_mu 4.163 _exptl_crystal_density_diffrn 1.581 _exptl_crystal_F_000 416 _cod_data_source_file cr0418.cif _cod_data_source_block cr0418a _cod_depositor_comments ; Marking attached hydrogen atoms. Antanas Vaitkus, 2018-06-16 ; _cod_original_cell_volume 877.7(3) _cod_original_formula_sum 'C40 H38 N2 O2 P2 Pt1' _cod_database_code 2000384 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_attached_hydrogens Pt .0 .0 .0 .0190(10) 0 P(1) -.08410(10) .12990(10) .17640(10) .0200(10) 0 N(1) -.0631(5) .2338(3) -.1080(3) .0490(10) 0 C(1) -.0412(4) .1489(4) -.0674(3) .0330(10) 0 C(2) -.2085(4) .0181(3) .2236(3) .0220(10) 0 C(3) -.3508(4) -.0734(3) .1341(3) .0310(10) 0 C(4) -.4562(4) -.1566(3) .1653(3) .0360(10) 0 C(5) -.4185(4) -.1503(3) .2846(3) .0360(10) 0 C(6) -.2740(4) -.0622(4) .3730(3) .0350(10) 0 C(7) -.1696(4) .0230(3) .3429(3) .0280(10) 0 C(8) -.2277(4) .2661(3) .1686(3) .0230(10) 0 C(9) -.1644(4) .3792(3) .1472(3) .0300(10) 0 C(10) -.2742(5) .4810(3) .1383(3) .0360(10) 0 C(11) -.4459(5) .4721(4) .1507(3) .0380(10) 0 C(12) -.5080(4) .3624(4) .1749(3) .0360(10) 0 C(13) -.4004(4) .2599(3) .1840(3) .0300(10) 0 C(14) .1096(4) .2151(3) .3056(3) .0230(10) 0 C(15) .2642(4) .1482(3) .3172(3) .0320(10) 0 C(16) .4103(4) .2089(4) .4176(3) .0360(10) 0 C(17) .4062(4) .3360(4) .5064(3) .0320(10) 0 C(18) .2527(5) .4021(4) .4954(3) .0430(10) 0 C(19) .1065(4) .3417(4) .3950(3) .0390(10) 0 C(30) -.1275(5) .3000(4) -.3597(4) .051(2) 0 O -.1969(3) .3779(3) -.2615(3) .0470(10) 1 H(3) -.3758 -.0789 .0509 .037 0 H(4) -.5554 -.2182 .1040 .043 0 H(5) -.4921 -.2071 .3065 .042 0 H(6) -.2463 -.0600 .4554 .041 0 H(7) -.0708 .0848 .4045 .034 0 H(9) -.0448 .3861 .1388 .036 0 H(10) -.2306 .5582 .1233 .043 0 H(11) -.5224 .5420 .1426 .046 0 H(12) -.6266 .3576 .1854 .044 0 H(13) -.4443 .1842 .2009 .035 0 H(15) .2695 .0601 .2558 .038 0 H(16) .5159 .1618 .4256 .044 0 H(17) .5089 .3780 .5749 .039 0 H(18) .2474 .4898 .5573 .051 0 H(19) .0010 .3889 .3877 .047 0 H(30a) -.1605 .3350 -.4244 .061 0 H(30b) -.1756 .2047 -.3897 .061 0 H(30c) .008 .3073 -.3318 .061 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle P(1) Pt C(1) 92.20(10) Pt P(1) C(2) 110.50(10) C(2) P(1) C(8) 104.40(10) C(2) P(1) C(14) 106.1(2) Pt C(1) N(1) 178.7(3) P(1) C(2) C(7) 122.8(2) C(2) C(3) C(4) 120.1(3) C(4) C(5) C(6) 120.1(4) C(2) C(7) C(6) 119.6(3) P(1) C(8) C(13) 121.2(3) C(8) C(9) C(10) 120.0(3) C(10) C(11) C(12) 120.0(3) C(8) C(13) C(12) 120.1(4) P(1) C(14) C(19) 122.2(2) C(14) C(15) C(16) 119.9(3) C(16) C(17) C(18) 119.2(3) C(14) C(19) C(18) 121.3(3) Pt P(1) C(8) 117.80(10) Pt P(1) C(14) 111.90(10) C(8) P(1) C(14) 105.30(10) P(1) C(2) C(3) 117.3(3) C(3) C(2) C(7) 119.9(3) C(3) C(4) C(5) 119.9(3) C(5) C(6) C(7) 120.3(4) P(1) C(8) C(9) 119.7(2) C(9) C(8) C(13) 119.1(3) C(9) C(10) C(11) 120.4(4) C(11) C(12) C(13) 120.5(3) P(1) C(14) C(15) 119.1(2) C(15) C(14) C(19) 118.7(2) C(15) C(16) C(17) 121.0(3) C(17) C(18) C(19) 119.9(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt P(1) 2.3320(10) P(1) C(2) 1.824(4) P(1) C(14) 1.821(3) C(2) C(3) 1.396(4) C(3) C(4) 1.387(6) C(5) C(6) 1.388(4) C(8) C(9) 1.400(5) C(9) C(10) 1.383(5) C(11) C(12) 1.383(6) C(14) C(15) 1.394(4) C(15) C(16) 1.386(4) C(17) C(18) 1.382(5) C(30) O 1.409(5) Pt C(1) 1.991(4) P(1) C(8) 1.826(3) N(1) C(1) 1.151(6) C(2) C(7) 1.384(5) C(4) C(5) 1.380(6) C(6) C(7) 1.390(6) C(8) C(13) 1.397(5) C(10) C(11) 1.379(6) C(12) C(13) 1.380(5) C(14) C(19) 1.378(4) C(16) C(17) 1.379(4) C(18) C(19) 1.385(4)