#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005132.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_2005132 loop_ _publ_author_name 'Pajunen, A.' 'Oksanen, A.' 'Leskel\"a, M.' _publ_section_title ; Bis(1,3-diaminopropane)diiodoplatinum(IV) Diiodide Dihydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1643 _journal_page_last 1645 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Pt I2 (C3 H10 N2)2]I2 , 2H2 O' _chemical_formula_moiety 'C6 H20 I2 N4 Pt 2+, 2I 1- , 2H2 O' _chemical_formula_structural '(Pt (C3 H10 N2)2 I2) I2 (H2 O)2' _chemical_formula_sum 'C6 H24 I4 N4 O2 Pt' _chemical_formula_weight 886.98 _chemical_name_systematic ; Bis(1,3-diaminopropane(diiodo)platinum(IV) Diiodide Dihydrate ; _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.741(2) _cell_length_b 20.532(4) _cell_length_c 8.776(2) _cell_measurement_reflns_used 18 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 13 _cell_measurement_theta_min 8 _cell_volume 1935.4(7) _computing_cell_refinement P3 _computing_data_collection 'P3 (Nicolet XRD Corporation, 1980)' _computing_data_reduction P3 _computing_molecular_graphics SHELXTL/PC _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXTL/PC (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Nicolet P3' _diffrn_measurement_method \w--2\q _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1575 _diffrn_reflns_theta_max 30.00 _diffrn_reflns_theta_min 1.98 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 13.630 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.845 _exptl_absorpt_correction_type 'empirical, \y-scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour Black _exptl_crystal_density_diffrn 3.044 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description Needle _exptl_crystal_F_000 1576 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.013 _refine_diff_density_min -1.306 _refine_ls_extinction_coef 0.00022(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 0.923 _refine_ls_goodness_of_fit_obs 1.046 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 55 _refine_ls_number_reflns 1575 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.923 _refine_ls_restrained_S_obs 1.046 _refine_ls_R_factor_all 0.0550 _refine_ls_R_factor_obs 0.0328 _refine_ls_shift/esd_max 0.084 _refine_ls_shift/esd_mean 0.005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0402P)^2^+7.0411P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0788 _refine_ls_wR_factor_obs 0.0741 _reflns_number_observed 1101 _reflns_number_total 1575 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file jz1105.cif _[local]_cod_data_source_block iodo _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2005132 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, 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 0.0295(2) 0.0221(2) 0.0388(2) 0.000 0.000 0.000 I1 0.0445(5) 0.0252(4) 0.0412(4) 0.000 0.000 0.000 I2 0.0466(5) 0.0241(3) 0.0576(5) 0.000 0.000 0.000 I3 0.0583(6) 0.0462(5) 0.0645(6) 0.000 0.000 0.000 I4 0.0874(8) 0.0368(4) 0.0442(5) 0.000 0.000 0.000 O 0.047(4) 0.051(3) 0.058(4) 0.000 0.000 -0.002(3) N 0.039(3) 0.037(2) 0.049(3) -0.002(2) -0.008(2) 0.003(2) C1 0.036(3) 0.035(3) 0.077(5) 0.004(2) -0.010(3) -0.003(3) C2 0.033(5) 0.048(5) 0.083(8) 0.004(4) 0.000 0.000 loop_ _atom_site_label _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_occupancy _atom_site_type_symbol Pt 0.0 0.12125(2) 0.2500 0.03014(13) Uani d S 1 Pt I1 0.0 -0.01093(3) 0.2500 0.0370(2) Uani d S 1 I I2 0.0 0.25239(4) 0.2500 0.0427(2) Uani d S 1 I I3 0.0 0.42738(5) 0.2500 0.0563(3) Uani d S 1 I I4 0.0 0.19766(5) 0.7500 0.0561(3) Uani d S 1 I O 0.2787(7) 0.0 0.0 0.052(2) Uani d S 1 O H01 0.331(4) 0.0121(9) -0.085(6) 0.080 Uiso d R 1 H N -0.1348(5) 0.1196(2) 0.0806(6) 0.0414(12) Uani d . 1 N H1 -0.1525(10) 0.078(2) 0.0609(13) 0.080 Uiso d R 1 H H2 -0.1002(19) 0.1360(9) -0.003(5) 0.080 Uiso d R 1 H C1 -0.2543(6) 0.1546(3) 0.1053(10) 0.050(2) Uani d . 1 C H11 -0.306(3) 0.1469(5) 0.023(4) 0.080 Uiso d R 1 H H12 -0.2392(9) 0.199(2) 0.1092(10) 0.080 Uiso d R 1 H C2 -0.3222(10) 0.1336(5) 0.2500 0.055(3) Uani d S 1 C H21 -0.3317(13) 0.085(4) 0.2500 0.080 Uiso d SR 1 H H22 -0.408(7) 0.1531(15) 0.2500 0.080 Uiso d SR 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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 N Pt N 3 . 178.1(2) yes N Pt N 3 12 91.5(3) yes N Pt N . 12 88.5(3) ? N Pt N 3 10_556 88.5(3) ? N Pt N . 10_556 91.5(3) ? N Pt N 12 10_556 178.1(2) ? N Pt I2 3 . 90.93(12) yes N Pt I2 . . 90.92(12) ? N Pt I2 12 . 90.93(12) ? N Pt I2 10_556 . 90.93(12) ? N Pt I1 3 . 89.07(12) yes N Pt I1 . . 89.08(12) ? N Pt I1 12 . 89.07(12) ? N Pt I1 10_556 . 89.07(12) ? I2 Pt I1 . . 180.0 ? C1 N Pt . . 119.3(5) ? N C1 C2 . . 113.4(6) yes C1 C2 C1 10_556 . 112.5(8) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Pt N 2.075(5) yes Pt I2 2.6925(11) yes Pt I1 2.7140(9) yes N C1 1.487(8) yes C1 C2 1.527(9) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion N Pt N C1 12 . 146.5(4) N Pt N C1 10_556 . -35.3(5) N Pt N C1 3 . -124.4(4) I2 Pt N C1 . . 55.6(4) I1 Pt N C1 . . -124.4(4) Pt N C1 C2 . . 55.5(6) N C1 C2 C1 . 10_556 -69.0(9)