#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005494.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_2005494 loop_ _publ_author_name 'Ramos Silva, M.' 'Paix\~ao, J. A.' 'Matos Beja, A.' 'Alte da Veiga, L.' 'Mart\'in-Gil, J.' 'Mart\'in-Gil, F. J.' _publ_section_title ; A New Allotropic Form of trans-Dichlorobis(creatinine)platinum(II) Dihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2450 _journal_page_last 2452 _journal_paper_doi 10.1107/S0108270196008086 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety '[Pt Cl2 (C4 H7 N3 O)2] , 2H2 O' _chemical_formula_structural '(Pt Cl2 N6 H14 C8 O2) 2(H2 O)' _chemical_formula_sum 'C8 H18 Cl2 N6 O4 Pt' _chemical_formula_weight 528.27 _chemical_name_systematic ; Trans-Dichlorobis(creatinine)platinum(II) Dyhydrate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL _cell_angle_alpha 107.63(2) _cell_angle_beta 117.60(2) _cell_angle_gamma 74.810(2) _cell_formula_units_Z 1 _cell_length_a 7.313(2) _cell_length_b 9.057(2) _cell_length_c 6.994(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.72 _cell_measurement_theta_min 8.18 _cell_volume 387.16(19) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf Nonius, 1989)' _computing_data_reduction 'SDP-Plus (Frenz, 1985)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'MULTAN11/82 (Main et al., 1982)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method 'profile data from \w-2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.1027 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 3385 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_theta_min 2.38 _diffrn_standards_decay_% 10.4 _diffrn_standards_interval_time 120 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 9.429 _exptl_absorpt_correction_T_max 0.996 _exptl_absorpt_correction_T_min 0.852 _exptl_absorpt_correction_type '\y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour violet _exptl_crystal_density_diffrn 2.266 _exptl_crystal_density_meas ? _exptl_crystal_description 'good quality prism' _exptl_crystal_F_000 252 _exptl_crystal_size_max 0.116 _exptl_crystal_size_mid 0.098 _exptl_crystal_size_min 0.085 _refine_diff_density_max '1.323 (adjacent to Pt)' _refine_diff_density_min -0.99 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.995 _refine_ls_goodness_of_fit_obs 1.023 _refine_ls_hydrogen_treatment ; H atoms riding except for those of the water molecule ; _refine_ls_matrix_type full _refine_ls_number_parameters 104 _refine_ls_number_reflns 2260 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.995 _refine_ls_restrained_S_obs 1.023 _refine_ls_R_factor_all 0.0851 _refine_ls_R_factor_obs 0.0388 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0551 _refine_ls_wR_factor_obs 0.0478 _reflns_number_observed 1639 _reflns_number_total 2260 _reflns_observed_criterion >2sigma(I) _cod_data_source_file fg1117.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 387.2(2) _cod_database_code 2005494 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt 0.0356(2) 0.02715(14) 0.01946(13) -0.00146(10) 0.01001(11) 0.00233(10) Cl 0.0493(7) 0.0476(7) 0.0367(7) -0.0150(6) 0.0163(6) 0.0032(6) O1 0.061(2) 0.063(2) 0.031(2) 0.014(2) 0.014(2) 0.014(2) O2 0.056(2) 0.074(3) 0.041(2) -0.003(2) 0.015(2) 0.014(2) N1 0.037(2) 0.032(2) 0.026(2) 0.000(2) 0.015(2) -0.001(2) N2 0.057(3) 0.033(2) 0.030(2) 0.000(2) 0.023(2) 0.000(2) N3 0.050(3) 0.054(3) 0.021(2) 0.003(2) 0.008(2) 0.003(2) C1 0.049(3) 0.031(2) 0.030(3) -0.010(2) 0.018(2) 0.001(2) C2 0.048(3) 0.034(3) 0.035(3) 0.002(2) 0.018(2) 0.007(2) C3 0.075(4) 0.043(3) 0.039(3) -0.011(3) 0.028(3) -0.008(2) C4 0.059(3) 0.038(3) 0.041(3) 0.005(2) 0.027(3) 0.006(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 _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol Pt 1 0 0 0 0.02928(10) Uani d S Pt Cl 1 0.2426(2) 0.14633(14) 0.0609(2) 0.0449(3) Uani d . Cl O1 1 -0.4189(6) 0.2777(4) -0.0870(6) 0.0575(10) Uani d . O O2 1 0.3679(6) -0.1445(5) 0.4703(7) 0.0602(11) Uani d . O H1 1 0.3873(102) -0.1717(80) 0.3535(117) 0.090 Uiso d . H H2 1 0.4786(104) -0.1305(79) 0.5639(117) 0.090 Uiso d . H N1 1 -0.1187(5) 0.1796(4) 0.1844(6) 0.0333(9) Uani d . N N2 1 -0.1296(6) 0.3599(4) 0.4820(6) 0.0413(10) Uani d . N N3 1 0.1382(6) 0.1485(5) 0.5359(6) 0.0481(11) Uani d . N H3A 1 0.1905(6) 0.1831(5) 0.6766(6) 0.072 Uiso calc R H H3B 1 0.1962(6) 0.0626(5) 0.4789(6) 0.072 Uiso calc R H C1 1 -0.0291(7) 0.2262(5) 0.4091(7) 0.0363(11) Uani d . C C2 1 -0.2970(7) 0.2810(5) 0.1065(8) 0.0403(12) Uani d . C C3 1 -0.0892(9) 0.4291(6) 0.7130(8) 0.0544(14) Uani d . C H3C 1 -0.1521(46) 0.3757(27) 0.7616(18) 0.082 Uiso calc R H H3D 1 -0.1474(47) 0.5378(11) 0.7278(12) 0.082 Uiso calc R H H3E 1 0.0586(9) 0.4191(36) 0.8016(11) 0.082 Uiso calc R H C4 1 -0.3222(8) 0.4011(5) 0.2997(8) 0.0462(13) Uani d . C H4A 1 -0.3346(8) 0.5067(5) 0.2848(8) 0.069 Uiso calc R H H4B 1 -0.4427(8) 0.3912(5) 0.3163(8) 0.069 Uiso calc R H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Pt N1 2 . 180.0 yes N1 Pt Cl 2 2 89.95(11) no N1 Pt Cl . 2 90.05(11) no N1 Pt Cl 2 . 90.05(11) no N1 Pt Cl . . 89.95(11) yes Cl Pt Cl 2 . 180.0 yes H1 O2 H2 . . 104.(7) no C2 N1 C1 . . 107.6(4) yes C2 N1 Pt . . 126.2(3) yes C1 N1 Pt . . 126.1(3) yes C1 N2 C4 . . 109.0(4) yes C1 N2 C3 . . 125.5(4) yes C4 N2 C3 . . 123.2(4) yes C1 N3 H3A . . 120.0(3) no C1 N3 H3B . . 120.0(3) no H3A N3 H3B . . 120.0 no N3 C1 N2 . . 124.3(4) yes N3 C1 N1 . . 123.2(4) yes N2 C1 N1 . . 112.5(4) yes O1 C2 N1 . . 126.7(4) yes O1 C2 C4 . . 124.6(4) yes N1 C2 C4 . . 108.7(4) yes N2 C3 H3C . . 109.5(3) no N2 C3 H3D . . 109.5(3) no H3C C3 H3D . . 109.5 no N2 C3 H3E . . 109.5(3) no H3C C3 H3E . . 109.5 no H3D C3 H3E . . 109.5 no N2 C4 C2 . . 101.5(4) yes N2 C4 H4A . . 111.5(3) no C2 C4 H4A . . 111.5(3) no N2 C4 H4B . . 111.5(3) no C2 C4 H4B . . 111.5(3) no H4A C4 H4B . . 109.3 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt N1 2 2.022(3) no Pt N1 . 2.022(3) yes Pt Cl 2 2.2968(13) no Pt Cl . 2.2968(13) yes O1 C2 . 1.224(5) yes O2 H1 . 0.85(7) no O2 H2 . 0.78(7) no N1 C2 . 1.363(6) yes N1 C1 . 1.366(5) yes N2 C1 . 1.332(5) yes N2 C4 . 1.448(6) yes N2 C3 . 1.460(6) yes N3 C1 . 1.304(6) yes N3 H3A . 0.86 no N3 H3B . 0.86 no C2 C4 . 1.510(6) yes C3 H3C . 0.96 no C3 H3D . 0.96 no C3 H3E . 0.96 no C4 H4A . 0.97 no C4 H4B . 0.97 no