#------------------------------------------------------------------------------ #$Date: 2022-09-28 14:56:03 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278244 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000672.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_2000672 loop_ _publ_author_name 'Bailey, J. A.' 'Gray, H. B.' _publ_section_title ; A \m-pyrazolyl terpyridineplatinum(II) dimer ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1420 _journal_page_last 1422 _journal_paper_doi 10.1107/S010827019200074X _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C33 H25 N8 Pt2,C2 H3 N1,3(Cl1 O4)' _chemical_formula_sum 'C35 H28 Cl3 N9 O12 Pt2' _chemical_formula_weight 1263.18 _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.172(2) _cell_length_b 17.950(3) _cell_length_c 12.086(4) _cell_volume 3942.3(15) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 7.441 _exptl_crystal_density_diffrn 2.128 _exptl_crystal_F_000 2416 _cod_data_source_file hh0585.cif _cod_data_source_block hh0585a _cod_database_code 2000672 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+1/2 4 -x,y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 -x+1/2,y+1/2,z+1/2 8 x,-y+1/2,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pt .07690(10) .15440(10) .0773(2) .04360(10) N1 .1651(3) .2128(3) .1306(4) .0519(14) N2 .0221(3) .1425(3) .2227(5) .0531(16) N3 -.0097(3) .1032(3) .0230(5) .0482(15) N4 .1067(3) .1445(3) -.0829(5) .0550(16) C1 .2318(4) .1911(4) .1652(7) .074(3) C2 .2745(5) .2500 .1840(10) .068(3) C3 .0443(4) .1620(5) .3238(6) .062(2) C4 .0010(5) .1515(5) .4129(7) .078(3) C5 -.0681(5) .1190(5) .4040(7) .076(3) C6 -.0899(4) .0966(5) .3011(7) .067(2) C7 -.0447(4) .1081(4) .2096(6) .0519(19) C8 -.0630(3) .0874(4) .0965(6) .050(2) C9 -.1271(4) .0542(4) .0570(8) .065(2) C10 -.1347(4) .0426(5) -.0521(8) .071(2) C11 -.0797(5) .0604(5) -.1273(7) .075(3) C12 -.0153(4) .0920(4) -.0872(6) .052(2) C13 .0511(5) .1127(4) -.1465(7) .060(2) C14 .0631(5) .0993(5) -.2565(8) .080(3) C15 .1319(7) .1148(6) -.3024(8) .090(3) C16 .1856(5) .1429(5) -.2375(9) .088(3) C17 .1725(4) .1580(4) -.1281(7) .067(2) Cl1 .17760(10) .01690(10) .3969(2) .0637(5) O1 .1012(3) .0012(3) .3858(5) .0844(17) O2 .1883(3) .0920(3) .4340(5) .0933(19) O3 .2096(3) -.0323(4) .4753(5) .102(2) O4 .2142(3) .0103(4) .2928(5) .0985(19) Cl2 .3943(2) .2500 .8099(3) .0971(12) O5 .4294(11) .2500 .6855(18) ? O6 .4620(10) .2500 .8521(14) ? O7 .3500(12) .2097(12) .7490(17) ? O8 .3366(14) .2500 .9120(19) ? O9 .3944(9) .1774(11) .8288(14) ? N5 .3957(8) .2500 .4114(13) .124(5) C18 .2712(9) .2500 .5083(12) .104(5) C19 .3412(9) .2500 .4573(12) .084(4) H1 .2469 .1408 .1746 ? H2 .3248 .2500 .2062 ? H3 .0937 .1847 .3314 ? H4 .0147 .1644 .4882 ? H5 -.0995 .1125 .4663 ? H6 -.1364 .0731 .2917 ? H9 -.1650 .0399 .1069 ? H10 -.1793 .0215 -.0789 ? H11 -.0860 .0514 -.2042 ? H14 .0247 .0801 -.3016 ? H15 .1407 .1054 -.3785 ? H16 .2326 .1528 -.2686 ? H17 .2113 .1779 -.0836 ? H18 .2767 .2500 .5868 ? H19 .2445 .2932 .4867 ? H21 .2338 .2500 .4533 ? H22 .2660 .2932 .5534 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt N1 2.020(5) Pt N2 2.031(6) Pt N3 1.938(5) Pt N4 2.018(6) N1 C1 1.340(9) N1 N1 1.335(7) N2 C3 1.334(10) N2 C7 1.370(9) N3 C8 1.345(9) N3 C12 1.350(9) N4 C13 1.391(10) N4 C17 1.337(10) C1 C2 1.331(13) C3 C4 1.347(12) C4 C5 1.388(13) C5 C6 1.366(12) C6 C7 1.393(11) C7 C8 1.456(10) C8 C9 1.392(11) C9 C10 1.342(12) C10 C11 1.389(12) C11 C12 1.388(11) C12 C13 1.451(11) C13 C14 1.370(12) C14 C15 1.395(14) C15 C16 1.349(14) C16 C17 1.371(13) Cl1 O1 1.424(6) Cl1 O2 1.435(6) Cl1 O3 1.419(6) Cl1 O4 1.428(6) Cl2 O5 1.63(2) Cl2 O6 1.332(18) Cl2 O7 1.31(2) Cl2 O8 1.62(3) Cl2 O9 1.323(18) N5 C19 1.14(2) C18 C19 1.41(2)