#------------------------------------------------------------------------------ #$Date: 2025-08-19 20:21:09 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301810 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500074.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_3500074 loop_ _publ_author_name 'Jorge A. R. Navarro' 'Miguel Quir\'os' _publ_contact_author ; Miguel Quir\'os Departamento de Qu\'imica Inorg\'anica Facultad de Ciencias Universidad de Granada 18071 Granada SPAIN ; _publ_section_title ; trans-diamminediaquaplatinum(II) nitrate -- 2-oxo-1H-pyrimidine 1:2 ; _journal_name_full 'Personal communication to COD' _journal_year 2018 _chemical_formula_sum 'C12 H26 N8 O10 Pt' _chemical_formula_weight 637.50 _chemical_name_systematic 'trans-diamminediaquaplatinum(II) nitrate -- 2-oxo-1H-pyrimidine 1:2' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 71.73(3) _cell_angle_beta 78.20(3) _cell_angle_gamma 74.30(3) _cell_formula_units_Z 1 _cell_length_a 7.3890(15) _cell_length_b 7.4420(15) _cell_length_c 10.975(2) _cell_measurement_reflns_used 33 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.3 _cell_measurement_theta_min 15.0 _cell_volume 547.0(2) _computing_cell_refinement 'STADI4 (STOE, 1996)' _computing_data_collection 'STADI4 (STOE, 1996)' _computing_data_reduction 'X-RED (STOE, 1996)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'STOE STADI4 4-circle-diffractometer' _diffrn_measurement_method ; Scan width (omega) = 0.99 - 1.52, scan ratio 2theta:omega = 1.00 I(Net) and sigma(I) from profile fitting (Clegg, 1981) ; _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0217 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_number 3936 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.471 _diffrn_reflns_theta_min 1.971 _exptl_absorpt_coefficient_mu 6.479 _exptl_absorpt_correction_T_max 0.1336 _exptl_absorpt_correction_T_min 0.0440 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Psi Scan Reflections used Mu * R = 1.67 H K L 2Theta Chi Imin/Imax 1 0 0 5.8 82.8 0.360 2 0 0 11.6 82.8 0.401 2 0 1 11.7 76.5 0.325 3 0 1 17.3 82.6 0.344 3 0 0 17.4 82.8 0.382 -3 1 0 19.6 -77.0 0.410 4 0 1 23.1 85.3 0.352 4 0 0 23.3 82.8 0.371 4 0 2 23.6 76.5 0.363 5 0 1 29.0 86.4 0.379 6 0 3 35.7 76.5 0.429 ; _exptl_crystal_density_diffrn 1.935 _exptl_crystal_F_000 312 _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.433 _exptl_crystal_size_min 0.300 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _refine_diff_density_max 3.654 _refine_diff_density_min -2.066 _refine_diff_density_rms 0.192 _refine_ls_extinction_coef 0.089(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 152 _refine_ls_number_reflns 3936 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0374 _refine_ls_R_factor_gt 0.0374 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.7500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1015 _refine_ls_wR_factor_ref 0.1015 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3936 _reflns_number_total 3936 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ptam2hp.cif _cod_data_source_block ptam2hp _cod_database_code 3500074 _cod_database_fobs_code 3500074 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.5000 0.5000 0.5000 0.02892(10) Uani 1 2 d S . P . . N1M N 0.4800(7) 0.7698(6) 0.3730(4) 0.0382(7) Uani 1 1 d . . . . . H11M H 0.3614 0.8382 0.3819 0.046 Uiso 1 1 d R U . . . H12M H 0.5122 0.7590 0.2925 0.046 Uiso 1 1 d R U . . . H13M H 0.5578 0.8298 0.3892 0.046 Uiso 1 1 d R U . . . O1W O 0.7674(6) 0.4139(7) 0.4128(4) 0.0458(8) Uani 1 1 d D . . . . H1W H 0.778(14) 0.305(7) 0.397(9) 0.055 Uiso 1 1 d D U . . . H2W H 0.862(9) 0.398(14) 0.453(8) 0.055 Uiso 1 1 d D U . . . N1 N 0.5502(6) 0.7246(6) 0.0959(4) 0.0362(7) Uani 1 1 d . . . . . C2 C 0.7308(6) 0.6381(7) 0.0557(4) 0.0343(7) Uani 1 1 d . . . . . O2 O 0.8551(6) 0.5768(8) 0.1288(4) 0.0485(10) Uani 1 1 d . . . . . N3 N 0.7749(6) 0.6191(6) -0.0680(4) 0.0343(7) Uani 1 1 d . . . . . H3 H 0.8892 0.5643 -0.0920 0.041 Uiso 1 1 d R U . . . C4 C 0.4237(6) 0.7859(7) 0.0126(5) 0.0372(8) Uani 1 1 d . . . . . C41 C 0.2264(8) 0.8792(10) 0.0594(7) 0.0520(13) Uani 1 1 d . . . . . H41 H 0.2285 0.9223 0.1328 0.062 Uiso 1 1 d R U . . . H42 H 0.1476 0.7867 0.0840 0.062 Uiso 1 1 d R U . . . H43 H 0.1766 0.9883 -0.0085 0.062 Uiso 1 1 d R U . . . C5 C 0.4667(7) 0.7679(8) -0.1141(5) 0.0410(9) Uani 1 1 d . . . . . H5 H 0.3743 0.8131 -0.1694 0.049 Uiso 1 1 d R U . . . C6 C 0.6486(7) 0.6820(7) -0.1545(4) 0.0337(7) Uani 1 1 d . . . . . C61 C 0.7177(9) 0.6532(10) -0.2856(5) 0.0466(11) Uani 1 1 d . . . . . H61A H 0.8038 0.5290 -0.2782 0.056 Uiso 1 1 d R U . . . H61B H 0.7820 0.7536 -0.3373 0.056 Uiso 1 1 d R U . . . H61C H 0.6120 0.6584 -0.3258 0.056 Uiso 1 1 d R U . . . N1N N 0.9159(7) -0.0763(7) 0.3752(5) 0.0421(8) Uani 1 1 d . . . . . O1N O 0.9499(10) -0.2546(8) 0.3909(7) 0.0676(14) Uani 1 1 d . . . . . O2N O 1.0499(9) 0.0055(10) 0.3531(8) 0.0721(16) Uani 1 1 d . . . . . O3N O 0.7480(8) 0.0173(8) 0.3871(7) 0.0621(13) Uani 1 1 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 0.03033(12) 0.02804(12) 0.03033(12) -0.01101(7) -0.00476(7) -0.00553(7) N1M 0.0429(19) 0.0291(16) 0.0396(18) -0.0065(13) -0.0052(15) -0.0062(14) O1W 0.0391(17) 0.046(2) 0.048(2) -0.0144(16) -0.0020(14) -0.0028(15) N1 0.0304(15) 0.0368(17) 0.0390(17) -0.0122(14) -0.0031(13) -0.0026(13) C2 0.0295(16) 0.040(2) 0.0329(17) -0.0119(15) -0.0033(13) -0.0051(15) O2 0.0341(16) 0.071(3) 0.0362(16) -0.0175(17) -0.0100(13) 0.0022(17) N3 0.0315(15) 0.0383(17) 0.0330(15) -0.0128(13) -0.0060(12) -0.0027(13) C4 0.0277(16) 0.0335(18) 0.047(2) -0.0095(16) -0.0047(15) -0.0028(14) C41 0.030(2) 0.049(3) 0.070(4) -0.020(3) -0.001(2) 0.0040(19) C5 0.036(2) 0.043(2) 0.043(2) -0.0071(18) -0.0128(17) -0.0063(17) C6 0.0356(18) 0.0327(17) 0.0343(17) -0.0073(14) -0.0098(14) -0.0085(14) C61 0.054(3) 0.054(3) 0.036(2) -0.015(2) -0.0084(19) -0.014(2) N1N 0.047(2) 0.039(2) 0.043(2) -0.0124(16) -0.0112(17) -0.0081(17) O1N 0.081(4) 0.042(2) 0.084(4) -0.022(2) -0.023(3) -0.008(2) O2N 0.057(3) 0.069(4) 0.102(5) -0.038(3) 0.002(3) -0.026(3) O3N 0.048(2) 0.053(3) 0.087(4) -0.026(3) -0.023(2) 0.003(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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1W Pt O1W 180.0 . 2_666 O1W Pt N1M 90.02(19) . . O1W Pt N1M 89.98(19) 2_666 . O1W Pt N1M 89.98(19) . 2_666 O1W Pt N1M 90.02(19) 2_666 2_666 N1M Pt N1M 180.0 . 2_666 C4 N1 C2 118.1(4) . . O2 C2 N1 121.3(4) . . O2 C2 N3 119.7(4) . . N1 C2 N3 119.1(4) . . C6 N3 C2 123.8(4) . . N1 C4 C5 123.5(4) . . N1 C4 C41 116.9(5) . . C5 C4 C41 119.5(5) . . C6 C5 C4 118.3(4) . . N3 C6 C5 117.3(4) . . N3 C6 C61 117.6(4) . . C5 C6 C61 125.1(5) . . O2N N1N O1N 119.4(6) . . O2N N1N O3N 120.7(6) . . O1N N1N O3N 119.9(6) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt O1W 2.039(4) . Pt O1W 2.039(4) 2_666 Pt N1M 2.041(4) . Pt N1M 2.041(4) 2_666 N1 C4 1.332(6) . N1 C2 1.365(6) . C2 O2 1.240(6) . C2 N3 1.373(6) . N3 C6 1.356(6) . C4 C5 1.402(8) . C4 C41 1.497(7) . C5 C6 1.371(7) . C6 C61 1.487(7) . N1N O2N 1.243(7) . N1N O1N 1.244(7) . N1N O3N 1.251(7) . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1M H11M O2N 0.89 2.33 3.202(8) 165.0 1_465 N1M H12M N1 0.89 2.20 3.088(6) 171.7 . N1M H13M O3N 0.89 2.23 3.101(8) 168.0 1_565 O1W H1W O3N 0.863(10) 2.25(2) 3.094(8) 167(9) . O1W H2W O1N 0.866(10) 2.24(4) 3.052(8) 156(9) 2_756 N3 H3 O2 0.86 1.93 2.784(6) 174.2 2_765 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168327387