data_yusc105 _audit_creation_method SHELXL-97 _chemical_name_systematic ; (SP-4-3)-{(1R,2R)-cyclohexane-1,2-diamine}(3-hydroxy-2- (oxidoimino)propan-1-olato-kappa^2^N,O)platinum(II) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C9 H19 N3 O3 Pt, 2(H2 O)' _chemical_formula_sum 'C9 H23 N3 O5 Pt' _chemical_formula_weight 448.39 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.3783(15) _cell_length_b 8.3748(19) _cell_length_c 22.125(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1367.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3397 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 19.94 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.178 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 10.281 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.1047 _exptl_absorpt_correction_T_max 0.9042 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29350 _diffrn_reflns_av_R_equivalents 0.2011 _diffrn_reflns_av_sigmaI/netI 0.1119 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2330 _reflns_number_gt 1845 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0123(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(3) _chemical_absolute_configuration 'syn' _refine_ls_number_reflns 2330 _refine_ls_number_parameters 165 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1145 _refine_ls_wR_factor_gt 0.1071 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.41641(8) 0.70186(9) 0.21211(3) 0.0255(3) Uani 1 1 d . . . O1 O 0.1756(13) 0.6887(17) 0.1703(4) 0.025(3) Uani 1 1 d . . . O2 O 0.6880(12) 0.7147(19) 0.1098(4) 0.027(3) Uani 1 1 d . . . O3 O 0.2932(15) 0.6003(17) -0.0139(5) 0.033(3) Uani 1 1 d . . . H3 H 0.2617 0.6639 -0.0413 0.050 Uiso 1 1 calc R . . N1 N 0.6560(15) 0.706(2) 0.2581(5) 0.024(3) Uani 1 1 d . . . H1A H 0.7146 0.6101 0.2539 0.028 Uiso 1 1 calc R . . H1B H 0.7296 0.7853 0.2427 0.028 Uiso 1 1 calc R . . N2 N 0.3061(15) 0.700(2) 0.2974(5) 0.030(3) Uani 1 1 d U . . H2A H 0.2580 0.7981 0.3063 0.036 Uiso 1 1 calc R . . H2B H 0.2147 0.6250 0.2994 0.036 Uiso 1 1 calc R . . N3 N 0.5088(16) 0.707(2) 0.1273(5) 0.024(3) Uani 1 1 d . . . C1 C 0.6175(19) 0.738(2) 0.3242(7) 0.027(5) Uani 1 1 d . . . H1 H 0.5972 0.8559 0.3288 0.032 Uiso 1 1 calc R . . C2 C 0.453(2) 0.659(2) 0.3418(6) 0.030(6) Uani 1 1 d . . . H2 H 0.4761 0.5415 0.3375 0.036 Uiso 1 1 calc R . . C3 C 0.398(2) 0.687(2) 0.4074(6) 0.024(4) Uani 1 1 d . . . H3A H 0.2860 0.6264 0.4168 0.029 Uiso 1 1 calc R . . H3B H 0.3746 0.8014 0.4144 0.029 Uiso 1 1 calc R . . C4 C 0.554(2) 0.629(2) 0.4479(7) 0.027(4) Uani 1 1 d . . . H4A H 0.5252 0.6536 0.4906 0.032 Uiso 1 1 calc R . . H4B H 0.5668 0.5119 0.4440 0.032 Uiso 1 1 calc R . . C5 C 0.733(2) 0.709(3) 0.4308(6) 0.033(4) Uani 1 1 d . . . H5A H 0.7275 0.8238 0.4415 0.040 Uiso 1 1 calc R . . H5B H 0.8328 0.6602 0.4544 0.040 Uiso 1 1 calc R . . C6 C 0.7736(16) 0.693(2) 0.3647(5) 0.011(3) Uani 1 1 d U . . H6A H 0.8079 0.5809 0.3562 0.013 Uiso 1 1 calc R . . H6B H 0.8790 0.7611 0.3548 0.013 Uiso 1 1 calc R . . C7 C 0.1973(19) 0.682(2) 0.1065(6) 0.024(4) Uani 1 1 d U . . H7A H 0.1329 0.7737 0.0883 0.029 Uiso 1 1 calc R . . H7B H 0.1382 0.5833 0.0915 0.029 Uiso 1 1 calc R . . C8 C 0.3867(18) 0.683(2) 0.0851(6) 0.024(4) Uani 1 1 d . . . C9 C 0.439(2) 0.668(2) 0.0196(6) 0.026(4) Uani 1 1 d . . . H9A H 0.4697 0.7744 0.0031 0.031 Uiso 1 1 calc R . . H9B H 0.5477 0.5990 0.0160 0.031 Uiso 1 1 calc R . . O4 O 0.8737(15) 0.4955(16) 0.1793(5) 0.034(3) Uani 1 1 d D . . H40A H 0.9810 0.5337 0.1859 0.041 Uiso 1 1 d RD . . H40B H 0.8196 0.5406 0.1490 0.041 Uiso 1 1 d RD . . O5 O 0.8923(16) 0.9007(15) 0.1842(4) 0.028(3) Uani 1 1 d D . . H50A H 0.8178 0.8363 0.1665 0.034 Uiso 1 1 d RD . . H50B H 1.0012 0.8631 0.1868 0.034 Uiso 1 1 d RD . . 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 Pt1 0.0304(4) 0.0264(5) 0.0195(3) -0.0001(4) 0.0011(3) -0.0001(4) O1 0.030(5) 0.024(8) 0.022(5) -0.001(6) -0.001(4) 0.006(6) O2 0.019(6) 0.037(9) 0.024(5) 0.003(6) 0.000(4) 0.004(6) O3 0.038(7) 0.035(9) 0.027(6) 0.004(6) 0.001(5) 0.000(7) N1 0.021(6) 0.028(9) 0.021(6) 0.013(8) 0.002(5) 0.006(7) N2 0.030(3) 0.030(3) 0.030(3) -0.0001(10) 0.0000(10) -0.0002(10) N3 0.027(6) 0.014(9) 0.030(7) 0.005(8) -0.014(6) 0.007(7) C1 0.020(9) 0.030(15) 0.030(8) 0.002(7) -0.011(7) 0.007(7) C2 0.019(9) 0.049(17) 0.021(8) 0.009(8) -0.009(6) 0.000(8) C3 0.037(9) 0.020(11) 0.016(7) -0.005(8) -0.002(7) 0.003(11) C4 0.023(10) 0.026(12) 0.030(8) 0.010(8) -0.001(7) 0.005(8) C5 0.036(9) 0.046(12) 0.018(7) -0.010(9) 0.003(7) 0.001(12) C6 0.011(3) 0.011(3) 0.011(3) 0.0001(10) -0.0002(10) -0.0002(10) C7 0.024(4) 0.024(4) 0.024(4) 0.0003(10) 0.0002(10) 0.0001(10) C8 0.015(8) 0.024(12) 0.033(8) -0.005(8) 0.004(6) 0.004(8) C9 0.021(8) 0.018(12) 0.039(9) 0.002(8) 0.000(7) -0.011(8) O4 0.035(8) 0.026(9) 0.042(7) -0.005(6) -0.001(5) -0.002(6) O5 0.033(7) 0.021(8) 0.030(5) -0.008(5) -0.001(5) -0.009(6) _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. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N3 1.997(13) . ? Pt1 O1 2.006(9) . ? Pt1 N1 2.040(11) . ? Pt1 N2 2.054(11) . ? O1 C7 1.423(16) . ? O2 N3 1.379(15) . ? O3 C9 1.426(18) . ? O3 H3 0.8400 . ? N1 C1 1.513(18) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? N2 C2 1.502(17) . ? N2 H2A 0.9200 . ? N2 H2B 0.9200 . ? N3 C8 1.313(17) . ? C1 C2 1.44(2) . ? C1 C6 1.509(18) . ? C1 H1 1.0000 . ? C2 C3 1.525(19) . ? C2 H2 1.0000 . ? C3 C4 1.54(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.53(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.498(17) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.48(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.51(2) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? O4 H40A 0.8661 . ? O4 H40B 0.8674 . ? O5 H50A 0.8644 . ? O5 H50B 0.8647 . ? 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 _geom_angle_publ_flag N3 Pt1 O1 82.5(4) . . ? N3 Pt1 N1 99.9(4) . . ? O1 Pt1 N1 176.8(6) . . ? N3 Pt1 N2 176.5(5) . . ? O1 Pt1 N2 94.1(4) . . ? N1 Pt1 N2 83.4(4) . . ? C7 O1 Pt1 111.1(8) . . ? C9 O3 H3 109.5 . . ? C1 N1 Pt1 108.8(8) . . ? C1 N1 H1A 109.9 . . ? Pt1 N1 H1A 109.9 . . ? C1 N1 H1B 109.9 . . ? Pt1 N1 H1B 109.9 . . ? H1A N1 H1B 108.3 . . ? C2 N2 Pt1 108.5(9) . . ? C2 N2 H2A 110.0 . . ? Pt1 N2 H2A 110.0 . . ? C2 N2 H2B 110.0 . . ? Pt1 N2 H2B 110.0 . . ? H2A N2 H2B 108.4 . . ? C8 N3 O2 117.7(12) . . ? C8 N3 Pt1 115.5(10) . . ? O2 N3 Pt1 126.3(8) . . ? C2 C1 C6 111.4(13) . . ? C2 C1 N1 109.7(14) . . ? C6 C1 N1 112.8(11) . . ? C2 C1 H1 107.6 . . ? C6 C1 H1 107.6 . . ? N1 C1 H1 107.6 . . ? C1 C2 N2 109.0(12) . . ? C1 C2 C3 114.2(14) . . ? N2 C2 C3 113.3(13) . . ? C1 C2 H2 106.6 . . ? N2 C2 H2 106.6 . . ? C3 C2 H2 106.6 . . ? C2 C3 C4 108.0(13) . . ? C2 C3 H3A 110.1 . . ? C4 C3 H3A 110.1 . . ? C2 C3 H3B 110.1 . . ? C4 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? C5 C4 C3 111.5(13) . . ? C5 C4 H4A 109.3 . . ? C3 C4 H4A 109.3 . . ? C5 C4 H4B 109.3 . . ? C3 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? C6 C5 C4 111.9(13) . . ? C6 C5 H5A 109.2 . . ? C4 C5 H5A 109.2 . . ? C6 C5 H5B 109.2 . . ? C4 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? C5 C6 C1 114.0(12) . . ? C5 C6 H6A 108.8 . . ? C1 C6 H6A 108.8 . . ? C5 C6 H6B 108.8 . . ? C1 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? O1 C7 C8 115.1(12) . . ? O1 C7 H7A 108.5 . . ? C8 C7 H7A 108.5 . . ? O1 C7 H7B 108.5 . . ? C8 C7 H7B 108.5 . . ? H7A C7 H7B 107.5 . . ? N3 C8 C7 115.0(12) . . ? N3 C8 C9 121.4(13) . . ? C7 C8 C9 123.5(13) . . ? O3 C9 C8 109.9(12) . . ? O3 C9 H9A 109.7 . . ? C8 C9 H9A 109.7 . . ? O3 C9 H9B 109.7 . . ? C8 C9 H9B 109.7 . . ? H9A C9 H9B 108.2 . . ? H40A O4 H40B 113.0 . . ? H50A O5 H50B 113.2 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Pt1 O1 C7 3.1(13) . . . . ? N2 Pt1 O1 C7 -177.9(12) . . . . ? N3 Pt1 N1 C1 168.0(12) . . . . ? N2 Pt1 N1 C1 -11.1(13) . . . . ? O1 Pt1 N2 C2 163.1(12) . . . . ? N1 Pt1 N2 C2 -14.9(13) . . . . ? O1 Pt1 N3 C8 -7.1(14) . . . . ? N1 Pt1 N3 C8 170.9(14) . . . . ? O1 Pt1 N3 O2 -178.8(18) . . . . ? N1 Pt1 N3 O2 -0.8(19) . . . . ? Pt1 N1 C1 C2 36.8(18) . . . . ? Pt1 N1 C1 C6 161.6(11) . . . . ? C6 C1 C2 N2 -176.1(13) . . . . ? N1 C1 C2 N2 -50(2) . . . . ? C6 C1 C2 C3 56(2) . . . . ? N1 C1 C2 C3 -178.4(14) . . . . ? Pt1 N2 C2 C1 39.7(18) . . . . ? Pt1 N2 C2 C3 168.1(12) . . . . ? C1 C2 C3 C4 -58(2) . . . . ? N2 C2 C3 C4 176.0(15) . . . . ? C2 C3 C4 C5 55(2) . . . . ? C3 C4 C5 C6 -52(2) . . . . ? C4 C5 C6 C1 49(2) . . . . ? C2 C1 C6 C5 -51(2) . . . . ? N1 C1 C6 C5 -174.7(15) . . . . ? Pt1 O1 C7 C8 1(2) . . . . ? O2 N3 C8 C7 -178.2(17) . . . . ? Pt1 N3 C8 C7 9(2) . . . . ? O2 N3 C8 C9 -1(3) . . . . ? Pt1 N3 C8 C9 -173.8(13) . . . . ? O1 C7 C8 N3 -7(3) . . . . ? O1 C7 C8 C9 176.5(16) . . . . ? N3 C8 C9 O3 164.2(17) . . . . ? C7 C8 C9 O3 -19(2) . . . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.677 _refine_diff_density_min -2.056 _refine_diff_density_rms 0.281