#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004986.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2004986 _publ_section_title ; A Monoclinic Form of Tetrakis(1-methylimidazole-N^3^)platinum(II) Diperchlorate ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 1362 _journal_page_last 1365 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Pt (C4 H6 N2)4] (Cl1 O4)2' _chemical_formula_moiety 'C16 H24 N8 Pt, 2(Cl O4)' _chemical_formula_structural '[Pt(C~4~H~6~N~2~)~4~](ClO~4~)~2~' _chemical_formula_sum 'C16 H24 Cl2 N8 O8 Pt' _chemical_formula_weight 722.42 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 96.25(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.031(2) _cell_length_b 10.583(2) _cell_length_c 14.655(4) _cell_measurement_temperature 293(2) _cell_volume 1238.2(5) _exptl_crystal_density_diffrn 1.938 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2004986 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pt 1 0 0 0 .03235(12) N11 1 .1397(6) -0.1286(5) -.0579(3) .0346(11) C12 1 .2792(8) -0.1067(6) -.0953(4) .0412(14) H12 1 .3257 -0.0277 -0.1038 .049 N13 1 .3425(7) -0.2181(6) -0.1192(4) .0465(15) C14 1 .2437(11) -0.3102(7) -.0960(5) .056(2) H14 1 .2601 -0.3961 -0.1049 .067 C15 1 .1133(9) -0.2574(6) -.0564(4) .0435(15) H15 1 .0253 -0.2996 -0.0334 .052 C16 1 .5019(11) -0.2310(10) -0.1623(6) .077(3) H16A 1 .5952 -0.2132 -0.1174 .115 H16B 1 .5016 -0.1725 -0.2124 .115 H16C 1 .5114 -0.3156 -0.1847 .115 N21 1 .1443(7) -.0215(5) .1198(4) .0396(13) C22 1 .1229(9) .0305(7) .2000(5) .043(2) H22 1 .0347 .0839 .2099 .051 N23 1 .2453(8) -.0040(5) .2653(4) .0444(12) C24 1 .3545(10) -.0819(7) .2251(5) .057(2) H24 1 .4519 -0.1192 .2529 .069 C25 1 .2889(9) -.0919(7) .1366(5) .056(2) H25 1 .3352 -0.1400 .0927 .067 C26 1 .2639(13) .0386(9) .3600(5) .066(2) H26A 1 .3702 .0798 .3734 .100 H26B 1 .2580 -0.0327 .4000 .100 H26C 1 .1757 .0969 .3692 .100 Cl 1 .2947(3) .3032(2) -0.11157(14) .0597(5) O1 1 .3411(15) .3694(13) -0.1835(6) .194(6) O2 1 .1572(14) .3506(12) -.0826(10) .206(7) O3 1 .266(3) .1933(11) -0.1446(14) .327(11) O4 1 .4104(17) .299(4) -.0460(8) .43(2)