#------------------------------------------------------------------------------ #$Date: 2008-03-30 13:21:05 +0300 (Sun, 30 Mar 2008) $ #$Revision: 321 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2015264.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_2015264 loop_ _publ_author_name ' Odoko, Mamiko' ' Okabe, Nobuo' _publ_section_title ;\ Dichloro(propane-1,3-diamine-\k^2^N,N')platinum(II), dichloro(propane-1,3-diamine-\k^2^N,N')palladium(II) and \m-4,9-diazadodecane-1,12-diamine-\k^2^N^1^,N^4^;\ \k^2^N^9^,N^12^-- bis[dichlorodiplatinum(II)] ; _journal_coeditor_code OB1247 _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m136 _journal_page_last m139 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '[Pt Cl2 (C3 H10 N2)]' _chemical_formula_moiety 'C3 H10 Cl2 N2 Pt' _chemical_formula_sum 'C3 H10 Cl2 N2 Pt' _chemical_formula_weight 340.11 _chemical_name_systematic ; Dichloro(propane-1,3-diamine-\k^2^N,N')platinum(II) ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.360(10) _cell_length_b 7.292(8) _cell_length_c 12.950(5) _cell_measurement_reflns_used 4958 _cell_measurement_temperature 296 _cell_measurement_theta_max 27.4 _cell_measurement_theta_min 3.1 _cell_volume 789.5(13) _computing_cell_refinement RAPID-AUTO _computing_data_collection 'RAPID-AUTO (Rigaku Corporation, 1998)' _computing_data_reduction 'CrystalStructure (Rigaku/MSC, 2005) and CRYSTALS (Watkin et al., 1996)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material CrystalStructure _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.9963 _diffrn_measured_fraction_theta_max 0.9963 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 7821 _diffrn_reflns_theta_full 27.44 _diffrn_reflns_theta_max 27.44 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 18.359 _exptl_absorpt_correction_T_max 0.401 _exptl_absorpt_correction_T_min 0.152 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.861 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 616.00 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.88 _refine_diff_density_min -0.81 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 41 _refine_ls_number_reflns 945 _refine_ls_R_factor_gt 0.0160 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.2145P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0420 _reflns_number_gt 573 _reflns_number_total 945 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file ob1247.cif loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,+Z 3 +X,1/2-Y,1/2+Z 4 -X,-Y,1/2+Z 5 -X,-Y,-Z 6 +X,1/2-Y,-Z 7 -X,1/2+Y,1/2-Z 8 +X,+Y,1/2-Z loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Pt Pt1 0.00153(3) 0.03892(3) 0.2500 0.03543(9) Uani d S 1 Cl Cl1 -0.18963(14) 0.02167(16) 0.11953(8) 0.0531(3) Uani d . 1 N N1 0.1680(4) 0.0640(5) 0.1357(2) 0.0493(9) Uani d . 1 H H1A 0.1313 0.0011 0.0808 0.059 Uiso calc R 1 H H1B 0.1705 0.1830 0.1173 0.059 Uiso calc R 1 C C1 0.3349(5) 0.0061(6) 0.1527(3) 0.0538(11) Uani d . 1 H H1C 0.3996 0.0445 0.0944 0.065 Uiso calc R 1 H H1D 0.3392 -0.1267 0.1565 0.065 Uiso calc R 1 C C2 0.4035(8) 0.0855(8) 0.2500 0.0480(15) Uani d S 1 H H2A 0.3852 0.2169 0.2500 0.058 Uiso calc SR 1 H H2B 0.5182 0.0657 0.2500 0.058 Uiso calc SR 1 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 Pt1 0.03252(13) 0.04391(14) 0.02984(11) 0.00046(11) 0.000 0.000 Cl1 0.0438(6) 0.0752(7) 0.0401(5) 0.0076(6) -0.0049(5) -0.0033(5) N1 0.041(2) 0.074(2) 0.0328(18) -0.0058(18) 0.0020(15) 0.0004(15) C1 0.041(3) 0.065(2) 0.055(2) 0.001(2) 0.007(2) -0.009(2) C2 0.033(4) 0.054(3) 0.057(3) -0.001(3) 0.000 0.000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Pt1 N1 2.040(3) yes Pt1 Cl1 2.3295(17) yes N1 C1 1.475(6) ? N1 H1A 0.9000 ? N1 H1B 0.9000 ? C1 C2 1.501(5) ? C1 H1C 0.9700 ? C1 H1D 0.9700 ? C2 H2A 0.9700 ? C2 H2B 0.9700 ? 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 Pt1 N1 . 8_555 93.0(2) yes N1 Pt1 Cl1 . . 86.98(13) yes N1 Pt1 Cl1 8_555 . 177.94(10) ? N1 Pt1 Cl1 . 8_555 177.94(10) ? N1 Pt1 Cl1 8_555 8_555 86.98(13) ? Cl1 Pt1 Cl1 . 8_555 92.99(9) yes C1 N1 Pt1 . . 120.8(3) ? C1 N1 H1A . . 107.1 ? Pt1 N1 H1A . . 107.1 ? C1 N1 H1B . . 107.1 ? Pt1 N1 H1B . . 107.1 ? H1A N1 H1B . . 106.8 ? N1 C1 C2 . . 112.1(4) ? N1 C1 H1C . . 109.2 ? C2 C1 H1C . . 109.2 ? N1 C1 H1D . . 109.2 ? C2 C1 H1D . . 109.2 ? H1C C1 H1D . . 107.9 ? C1 C2 C1 . 8_555 114.2(5) ? C1 C2 H2A . . 108.7 ? C1 C2 H2A 8_555 . 108.7 ? C1 C2 H2B . . 108.7 ? C1 C2 H2B 8_555 . 108.7 ? H2A C2 H2B . . 107.6 ? 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 _geom_torsion_publ_flag N1 Pt1 N1 C1 8_555 . 28.3(4) yes Cl1 Pt1 N1 C1 . . -153.7(3) ? Pt1 N1 C1 C2 . . -50.5(5) yes N1 C1 C2 C1 . 8_555 70.6(6) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1A Cl1 5_555 0.90 2.65 3.369(5) 138 yes N1 H1B Cl1 2_555 0.90 2.48 3.349(6) 164 yes