#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1101057.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_1101057 _journal_name_full 'Metal Based Drugs' _journal_volume 8 _journal_page_first 119 _journal_page_last 124 _journal_year 2001 loop_ _publ_author_name 'Juan M. Salas' 'Miguel Quir\'os' 'Mohammad Abul Haj' 'Rosa Mag\'an' 'Clotilde Mar\'in' 'Manuel S\'anchez-Moreno' 'Ren\'e Faure' _chemical_formula_sum 'C10 H12 Cl2 N8 O4 Pt' _chemical_formula_weight 574.27 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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' _cell_length_a 10.046(2) _cell_length_b 13.354(3) _cell_length_c 13.128(3) _cell_angle_alpha 90.00 _cell_angle_beta 112.08(3) _cell_angle_gamma 90.00 _cell_volume 1631.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _exptl_crystal_density_diffrn 2.337 _diffrn_ambient_temperature 297(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.10223(3) 0.002981(18) 0.19406(2) 0.01907(13) Uani 1 1 d . . . Cl1 Cl 0.2125(2) -0.15063(13) 0.23659(18) 0.0287(4) Uani 1 1 d . . . Cl2 Cl -0.1072(2) -0.05871(15) 0.19788(18) 0.0317(5) Uani 1 1 d . . . N1A N 0.4177(8) 0.1308(6) 0.0954(6) 0.0358(17) Uani 1 1 d . . . C2A C 0.2972(10) 0.0870(7) 0.0841(7) 0.0334(19) Uani 1 1 d . . . H2A H 0.2283 0.0715 0.0155 0.040 Uiso 1 1 d R . . N3A N 0.2783(7) 0.0650(5) 0.1798(5) 0.0240(14) Uani 1 1 d . . . C3AA C 0.3974(8) 0.0996(5) 0.2566(6) 0.0198(15) Uani 1 1 d . . . N4A N 0.4379(8) 0.1013(5) 0.3675(6) 0.0282(15) Uani 1 1 d . . . H4A H 0.3841 0.0767 0.3991 0.034 Uiso 1 1 d R . . C5A C 0.5674(9) 0.1436(6) 0.4268(6) 0.0264(17) Uani 1 1 d . . . H5A H 0.5968 0.1456 0.5030 0.032 Uiso 1 1 d R . . C6A C 0.6554(9) 0.1830(6) 0.3805(8) 0.0311(19) Uani 1 1 d . . . H6A H 0.7418 0.2117 0.4258 0.037 Uiso 1 1 d R . . C7A C 0.6204(9) 0.1821(6) 0.2638(8) 0.0314(19) Uani 1 1 d . . . O7A O 0.6888(7) 0.2128(5) 0.2116(6) 0.0436(16) Uani 1 1 d . . . N8A N 0.4797(8) 0.1400(5) 0.2079(6) 0.0286(15) Uani 1 1 d . . . N1B N -0.1092(7) 0.2756(5) 0.0757(5) 0.0238(14) Uani 1 1 d . . . C2B C -0.0637(8) 0.1855(5) 0.0669(7) 0.0256(17) Uani 1 1 d . . . H2B H -0.0807 0.1553 -0.0007 0.031 Uiso 1 1 d R . . N3B N 0.0107(7) 0.1391(5) 0.1646(5) 0.0230(13) Uani 1 1 d . . . C3AB C 0.0078(8) 0.2053(5) 0.2402(6) 0.0196(14) Uani 1 1 d . . . N4B N 0.0607(7) 0.2013(4) 0.3504(5) 0.0225(13) Uani 1 1 d . . . H4B H 0.1060 0.1492 0.3845 0.027 Uiso 1 1 d R . . C5B C 0.0411(8) 0.2819(6) 0.4071(6) 0.0238(16) Uani 1 1 d . . . H5B H 0.0774 0.2791 0.4835 0.029 Uiso 1 1 d R . . C6B C -0.0288(9) 0.3656(6) 0.3571(7) 0.0245(16) Uani 1 1 d . . . H6B H -0.0403 0.4182 0.3996 0.029 Uiso 1 1 d R . . C7B C -0.0859(8) 0.3747(5) 0.2386(6) 0.0170(14) Uani 1 1 d . . . O7B O -0.1468(6) 0.4471(4) 0.1834(4) 0.0264(12) Uani 1 1 d . . . N8B N -0.0618(6) 0.2878(4) 0.1879(5) 0.0180(12) Uani 1 1 d . . . O1W O 0.2365(7) 0.0431(4) 0.4576(5) 0.0300(13) Uani 1 1 d D . . H11W H 0.265(11) 0.028(8) 0.526(2) 0.036 Uiso 1 1 d D . . H12W H 0.174(8) -0.002(5) 0.453(10) 0.036 Uiso 1 1 d D . . O2W O 0.0306(13) -0.1032(10) 0.4471(8) 0.091(4) Uani 1 1 d D . . H21W H 0.012(18) -0.066(12) 0.494(11) 0.110 Uiso 1 1 d D . . H22W H -0.012(16) -0.100(13) 0.3768(18) 0.110 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.01844(19) 0.01414(19) 0.0247(2) -0.00248(10) 0.00819(13) -0.00202(9) Cl1 0.0288(10) 0.0169(9) 0.0396(11) 0.0005(7) 0.0119(9) 0.0042(7) Cl2 0.0258(10) 0.0281(10) 0.0404(12) 0.0024(8) 0.0112(9) -0.0057(8) N1A 0.034(4) 0.046(5) 0.027(4) 0.007(3) 0.012(3) -0.004(3) C2A 0.029(5) 0.038(5) 0.031(4) 0.009(4) 0.009(4) 0.002(4) N3A 0.026(3) 0.022(3) 0.023(3) 0.004(3) 0.008(3) -0.003(3) C3AA 0.019(4) 0.016(3) 0.025(4) 0.003(3) 0.010(3) 0.000(3) N4A 0.032(4) 0.022(3) 0.032(4) 0.000(3) 0.013(3) 0.005(3) C5A 0.028(4) 0.030(4) 0.016(4) -0.005(3) 0.003(3) 0.004(3) C6A 0.027(4) 0.020(4) 0.042(5) -0.009(3) 0.009(4) -0.004(3) C7A 0.021(4) 0.028(4) 0.045(5) -0.003(4) 0.012(4) -0.003(3) O7A 0.039(4) 0.044(4) 0.057(4) -0.006(3) 0.028(3) -0.015(3) N8A 0.028(4) 0.026(3) 0.033(4) 0.002(3) 0.013(3) 0.000(3) N1B 0.029(4) 0.019(3) 0.020(3) -0.001(2) 0.005(3) -0.001(3) C2B 0.029(4) 0.014(3) 0.028(4) 0.003(3) 0.005(3) 0.000(3) N3B 0.024(3) 0.018(3) 0.026(3) -0.005(3) 0.008(3) -0.004(2) C3AB 0.018(4) 0.019(3) 0.026(4) -0.001(3) 0.012(3) 0.001(3) N4B 0.026(3) 0.012(3) 0.025(3) 0.002(2) 0.004(3) -0.004(2) C5B 0.025(4) 0.026(4) 0.016(4) -0.003(3) 0.003(3) -0.005(3) C6B 0.026(4) 0.019(4) 0.033(4) -0.004(3) 0.015(3) -0.006(3) C7B 0.016(3) 0.013(3) 0.022(4) -0.001(3) 0.008(3) -0.004(2) O7B 0.039(3) 0.010(2) 0.029(3) 0.004(2) 0.012(3) 0.006(2) N8B 0.020(3) 0.013(3) 0.019(3) 0.002(2) 0.004(2) 0.003(2) O1W 0.034(3) 0.026(3) 0.024(3) -0.001(2) 0.005(3) -0.007(2) O2W 0.082(7) 0.118(9) 0.049(6) 0.033(6) -0.003(5) -0.044(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt N3B 2.008(6) . ? Pt N3A 2.025(7) . ? Pt Cl2 2.278(2) . ? Pt Cl1 2.2981(18) . ? N1A C2A 1.301(11) . ? N1A N8A 1.376(10) . ? C2A N3A 1.371(11) . ? N3A C3AA 1.324(10) . ? C3AA N8A 1.334(10) . ? C3AA N4A 1.357(11) . ? N4A C5A 1.363(10) . ? C5A C6A 1.354(12) . ? C6A C7A 1.437(13) . ? C7A O7A 1.210(11) . ? C7A N8A 1.439(10) . ? N1B C2B 1.308(10) . ? N1B N8B 1.377(9) . ? C2B N3B 1.367(10) . ? N3B C3AB 1.337(9) . ? C3AB N4B 1.342(10) . ? C3AB N8B 1.347(9) . ? N4B C5B 1.364(10) . ? C5B C6B 1.351(11) . ? C6B C7B 1.447(11) . ? C7B O7B 1.225(9) . ? C7B N8B 1.403(9) . ?