#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/26/2202601.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_2202601 loop_ _publ_author_name 'Sakai, Ken' 'Akiyama, Norinobu' 'Mizota, Mina' 'Yokokawa, Kazuo' 'Yokoyama, Yoshimi' _publ_section_title ; Bis(guanidinium) bis(oxalato)platinate(II) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m408 _journal_page_last m410 _journal_paper_doi 10.1107/S1600536803011802 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '(C H6 N3)2 [Pt (C2 O4)2]' _chemical_formula_moiety 'C4 O8 Pt 2-, 2C H6 N3 1+' _chemical_formula_sum 'C6 H12 N6 O8 Pt' _chemical_formula_weight 491.31 _chemical_name_systematic ; cis-Diammine(L-pyrolglutamato)platinum(II) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 94.686(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 3.5876(7) _cell_length_b 14.684(3) _cell_length_c 12.237(2) _cell_measurement_reflns_used 1567 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 23.25 _cell_measurement_theta_min 2.77 _cell_volume 642.5(2) _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_collection 'SMART (Bruker, 2000)' _computing_data_reduction SAINT _computing_molecular_graphics 'KENX (Sakai, 2002)' _computing_publication_material ; SHELXL97, TEXSAN (Molecular Structure Corporation, 1999), KENX and ORTEPII (Johnson, 1976) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 8.366 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'Bruker SMART APEX CCD detector' _diffrn_measurement_method \w _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 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 2782 _diffrn_reflns_theta_full 23.25 _diffrn_reflns_theta_max 23.25 _diffrn_reflns_theta_min 2.77 _diffrn_standards_decay_% 0.165 _diffrn_standards_interval_time 330 _diffrn_standards_number 58 _exptl_absorpt_coefficient_mu 10.974 _exptl_absorpt_correction_T_max 0.67536 _exptl_absorpt_correction_T_min 0.28843 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(XPREP in SAINT; Bruker, 2001)' _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 2.540 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 464.0 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.435 _refine_diff_density_min -0.431 _refine_ls_extinction_expression not_defined _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.935 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 911 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.935 _refine_ls_R_factor_all 0.0226 _refine_ls_R_factor_gt 0.0145 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0131P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0341 _reflns_number_gt 685 _reflns_number_total 911 _reflns_threshold_expression I>2\s(I) _cod_data_source_file dn6075.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2202601 _cod_database_fobs_code 2202601 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Pt1 0.0000 0.5000 0.5000 0.02899(10) Uani d S 1 . . Pt O1 0.1511(8) 0.4323(2) 0.3672(2) 0.0361(8) Uani d . 1 . . O O2 -0.0992(9) 0.60076(19) 0.3904(2) 0.0397(8) Uani d . 1 . . O O3 0.2738(10) 0.4599(2) 0.1954(3) 0.0502(9) Uani d . 1 . . O O4 0.0174(9) 0.6367(2) 0.2205(2) 0.0471(9) Uani d . 1 . . O N1 0.6649(11) 0.1083(2) 0.4934(3) 0.0384(9) Uani d . 1 . . N H1A 0.7498 0.0925 0.4325 0.046 Uiso calc R 1 . . H H1B 0.6451 0.0686 0.5443 0.046 Uiso calc R 1 . . H N3 0.4398(10) 0.2171(2) 0.6035(3) 0.0434(10) Uani d . 1 . . N H3A 0.3770 0.2726 0.6148 0.052 Uiso calc R 1 . . H H3B 0.4212 0.1768 0.6538 0.052 Uiso calc R 1 . . H N2 0.5943(11) 0.2548(3) 0.4314(3) 0.0442(10) Uani d . 1 . . N H2A 0.5320 0.3105 0.4422 0.053 Uiso calc R 1 . . H H2B 0.6760 0.2392 0.3700 0.053 Uiso calc R 1 . . H C1 0.5648(11) 0.1937(3) 0.5089(4) 0.0324(11) Uani d . 1 . . C C2 0.1621(13) 0.4837(3) 0.2827(4) 0.0343(12) Uani d . 1 . . C C3 0.0176(13) 0.5823(3) 0.2962(4) 0.0359(12) Uani d . 1 . . C 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 0.03635(16) 0.02617(15) 0.02489(15) 0.00196(14) 0.00518(10) -0.00056(12) O1 0.053(2) 0.0300(19) 0.0264(18) 0.0062(15) 0.0094(15) -0.0006(15) O2 0.061(2) 0.0315(18) 0.0277(18) 0.0110(16) 0.0097(16) 0.0019(14) O3 0.071(3) 0.050(2) 0.032(2) 0.0020(19) 0.0212(19) -0.0074(16) O4 0.065(2) 0.045(2) 0.033(2) 0.0039(17) 0.0105(17) 0.0096(16) N1 0.058(2) 0.032(2) 0.028(2) 0.008(2) 0.0133(18) 0.0016(17) N3 0.055(3) 0.032(2) 0.045(3) 0.002(2) 0.014(2) -0.0060(19) N2 0.058(3) 0.029(2) 0.047(3) 0.003(2) 0.010(2) 0.003(2) C1 0.027(3) 0.029(3) 0.041(3) -0.001(2) -0.001(2) -0.004(2) C2 0.031(3) 0.040(4) 0.031(3) -0.003(2) 0.001(2) -0.005(2) C3 0.037(3) 0.034(3) 0.037(3) -0.004(2) 0.005(2) -0.002(2) 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' 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 O2 Pt1 O1 . . 82.52(12) yes O2 Pt1 O1 3_566 . 97.48(12) yes O1 Pt1 O2 3_566 . 97.48(12) ? O2 Pt1 O2 3_566 3_566 0.00(11) ? O2 Pt1 O2 3_566 . 180.0000(10) ? O2 Pt1 O2 3_566 . 180.0000(10) ? O2 Pt1 O1 3_566 3_566 82.52(12) ? O2 Pt1 O1 3_566 3_566 82.52(12) ? O2 Pt1 O1 . 3_566 97.48(12) ? O1 Pt1 O1 . 3_566 180.00(9) ? O2 Pt1 Pt1 3_566 3_666 82.96(9) ? O2 Pt1 Pt1 3_566 3_666 82.96(9) ? O2 Pt1 Pt1 . 3_666 97.04(9) ? O1 Pt1 Pt1 . 3_666 70.45(9) ? O1 Pt1 Pt1 3_566 3_666 109.55(9) ? C2 O1 Pt1 . . 112.8(3) ? C3 O2 Pt1 . . 113.0(3) ? C1 N1 H1A . . 120.0 ? C1 N1 H1B . . 120.0 ? H1A N1 H1B . . 120.0 ? C1 N3 H3A . . 120.0 ? C1 N3 H3B . . 120.0 ? H3A N3 H3B . . 120.0 ? C1 N2 H2A . . 120.0 ? C1 N2 H2B . . 120.0 ? H2A N2 H2B . . 120.0 ? N2 C1 N3 . . 120.5(4) ? N2 C1 N1 . . 120.3(4) ? N3 C1 N1 . . 119.2(4) ? O3 C2 O1 . . 124.7(4) ? O3 C2 C3 . . 119.8(4) ? O1 C2 C3 . . 115.5(4) ? O4 C3 O2 . . 124.1(4) ? O4 C3 C2 . . 120.5(4) ? O2 C3 C2 . . 115.4(4) ? 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 Pt1 O1 . 2.016(3) yes Pt1 O2 . 2.009(3) yes Pt1 Pt1 3_666 3.5876(7) yes Pt1 O2 3_566 2.009(3) ? Pt1 O2 3_566 2.009(3) ? Pt1 O1 3_566 2.016(3) ? O1 C2 . 1.284(5) ? O2 C3 . 1.287(5) ? O3 C2 . 1.222(5) ? O4 C3 . 1.223(5) ? N1 C1 . 1.322(5) ? N1 H1A . 0.8600 ? N1 H1B . 0.8600 ? N3 C1 . 1.321(5) ? N3 H3A . 0.8600 ? N3 H3B . 0.8600 ? N2 C1 . 1.316(5) ? N2 H2A . 0.8600 ? N2 H2B . 0.8600 ? C2 C3 . 1.551(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 N2 H2A O1 . 0.86 2.39 3.120(5) 143 yes N1 H1A O3 2_645 0.86 2.49 3.197(5) 139 yes N1 H1A O4 2_645 0.86 2.21 2.969(4) 147 yes N2 H2B O4 2_645 0.86 2.21 2.971(5) 147 yes N1 H1B O3 4_566 0.86 2.40 3.106(5) 139 yes N3 H3B O3 4_566 0.86 2.15 2.913(5) 148 yes N3 H3A O2 3_566 0.86 2.11 2.944(5) 164 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 O3 C2 C3 O4 -0.6(7) O1 C2 C3 O4 179.8(4) O3 C2 C3 O2 179.0(4) O1 C2 C3 O2 -0.5(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139066124