data_daka166 _audit_creation_method SHELXL-97 _chemical_name_systematic ; (OC-6-43)-Diacetatodichlorido(N-cyclohexylethane-1,2-diamine)platinum(IV) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H24 Cl2 N2 O4 Pt' _chemical_formula_sum 'C12 H24 Cl2 N2 O4 Pt' _chemical_formula_weight 526.32 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' 'Cl' 'Cl' 0.1484 0.1585 '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 monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' 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' _cell_length_a 10.3015(3) _cell_length_b 22.4208(8) _cell_length_c 7.8210(3) _cell_angle_alpha 90.00 _cell_angle_beta 111.4940(10) _cell_angle_gamma 90.00 _cell_volume 1680.77(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9582 _cell_measurement_theta_min 2.80 _cell_measurement_theta_max 30.09 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.080 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_absorpt_coefficient_mu 8.681 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.3559 _exptl_absorpt_correction_T_max 0.4773 _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23111 _diffrn_reflns_av_R_equivalents 0.0626 _diffrn_reflns_av_sigmaI/netI 0.0438 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 30.16 _reflns_number_total 4857 _reflns_number_gt 4263 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0107P)^2^+0.6778P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4857 _refine_ls_number_parameters 192 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0249 _refine_ls_wR_factor_ref 0.0538 _refine_ls_wR_factor_gt 0.0517 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.002 _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 0.187219(11) 0.088599(5) 0.567195(15) 0.01197(4) Uani 1 1 d . . . Cl1 Cl -0.00856(8) 0.08615(3) 0.29923(11) 0.01825(16) Uani 1 1 d . . . Cl2 Cl 0.32565(8) 0.11141(4) 0.40173(11) 0.01888(16) Uani 1 1 d . . . O1 O 0.1675(2) 0.17656(10) 0.5913(3) 0.0166(5) Uani 1 1 d . . . O2 O -0.0121(2) 0.17629(10) 0.6899(3) 0.0238(5) Uani 1 1 d . . . O3 O 0.2029(2) 0.00150(9) 0.5157(3) 0.0157(4) Uani 1 1 d . . . O4 O 0.4149(2) -0.01740(10) 0.7287(3) 0.0218(5) Uani 1 1 d . . . N1 N 0.0755(2) 0.06232(11) 0.7222(3) 0.0147(5) Uani 1 1 d . . . H1A H 0.0226 0.0936 0.7367 0.018 Uiso 1 1 calc R . . H1B H 0.0164 0.0316 0.6646 0.018 Uiso 1 1 calc R . . N2 N 0.3511(3) 0.09254(10) 0.8171(4) 0.0139(5) Uani 1 1 d . . . H2 H 0.4011 0.0575 0.8232 0.017 Uiso 1 1 calc R . . C1 C 0.1746(3) 0.04227(14) 0.9046(4) 0.0175(6) Uani 1 1 d . . . H1C H 0.2104 0.0019 0.8949 0.021 Uiso 1 1 calc R . . H1D H 0.1275 0.0409 0.9944 0.021 Uiso 1 1 calc R . . C2 C 0.2924(3) 0.08658(14) 0.9649(5) 0.0185(7) Uani 1 1 d . . . H2A H 0.2578 0.1257 0.9885 0.022 Uiso 1 1 calc R . . H2B H 0.3659 0.0728 1.0801 0.022 Uiso 1 1 calc R . . C3 C 0.4572(3) 0.14220(13) 0.8466(4) 0.0148(6) Uani 1 1 d . . . H3 H 0.4440 0.1591 0.7230 0.018 Uiso 1 1 calc R . . C4 C 0.6030(3) 0.11536(14) 0.9234(5) 0.0178(6) Uani 1 1 d . . . H4A H 0.6107 0.0830 0.8416 0.021 Uiso 1 1 calc R . . H4B H 0.6199 0.0980 1.0461 0.021 Uiso 1 1 calc R . . C5 C 0.7127(3) 0.16333(14) 0.9392(5) 0.0205(7) Uani 1 1 d . . . H5A H 0.8070 0.1459 0.9975 0.025 Uiso 1 1 calc R . . H5B H 0.7024 0.1772 0.8147 0.025 Uiso 1 1 calc R . . C6 C 0.6977(3) 0.21588(16) 1.0517(5) 0.0229(7) Uani 1 1 d . . . H6A H 0.7649 0.2474 1.0511 0.028 Uiso 1 1 calc R . . H6B H 0.7199 0.2031 1.1806 0.028 Uiso 1 1 calc R . . C7 C 0.5502(3) 0.24097(14) 0.9750(5) 0.0211(7) Uani 1 1 d . . . H7A H 0.5419 0.2740 1.0544 0.025 Uiso 1 1 calc R . . H7B H 0.5312 0.2573 0.8506 0.025 Uiso 1 1 calc R . . C8 C 0.4426(3) 0.19308(14) 0.9651(5) 0.0187(7) Uani 1 1 d . . . H8A H 0.4574 0.1783 1.0901 0.022 Uiso 1 1 calc R . . H8B H 0.3475 0.2101 0.9120 0.022 Uiso 1 1 calc R . . C9 C 0.0727(3) 0.20211(15) 0.6399(4) 0.0192(7) Uani 1 1 d . . . C10 C 0.0776(4) 0.26890(14) 0.6290(5) 0.0241(7) Uani 1 1 d . . . H10A H 0.0239 0.2818 0.5032 0.036 Uiso 1 1 calc R . . H10B H 0.1747 0.2819 0.6636 0.036 Uiso 1 1 calc R . . H10C H 0.0375 0.2866 0.7133 0.036 Uiso 1 1 calc R . . C11 C 0.3128(3) -0.03216(14) 0.5966(4) 0.0175(6) Uani 1 1 d . . . C12 C 0.2991(4) -0.09313(14) 0.5134(5) 0.0225(7) Uani 1 1 d . . . H12A H 0.3916 -0.1114 0.5486 0.034 Uiso 1 1 calc R . . H12B H 0.2571 -0.0900 0.3792 0.034 Uiso 1 1 calc R . . H12C H 0.2396 -0.1179 0.5579 0.034 Uiso 1 1 calc R . . 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 0.01326(6) 0.01216(6) 0.01110(7) -0.00083(4) 0.00517(5) -0.00017(4) Cl1 0.0172(4) 0.0181(4) 0.0162(4) 0.0010(3) 0.0021(3) -0.0015(3) Cl2 0.0198(4) 0.0244(4) 0.0153(4) -0.0015(3) 0.0099(3) -0.0018(3) O1 0.0177(11) 0.0118(10) 0.0206(12) -0.0010(9) 0.0073(9) -0.0003(8) O2 0.0247(12) 0.0174(12) 0.0343(15) -0.0009(11) 0.0167(11) 0.0018(10) O3 0.0169(11) 0.0123(10) 0.0180(12) -0.0028(9) 0.0064(9) 0.0002(8) O4 0.0211(12) 0.0180(12) 0.0222(13) -0.0018(10) 0.0030(10) 0.0036(9) N1 0.0160(13) 0.0140(13) 0.0159(14) -0.0016(11) 0.0078(11) -0.0027(10) N2 0.0167(13) 0.0118(12) 0.0114(13) 0.0003(10) 0.0032(10) -0.0007(9) C1 0.0198(16) 0.0183(16) 0.0176(17) 0.0025(13) 0.0106(13) -0.0016(12) C2 0.0227(16) 0.0206(17) 0.0147(17) -0.0024(13) 0.0099(13) -0.0021(13) C3 0.0151(14) 0.0155(15) 0.0129(15) 0.0003(12) 0.0042(12) -0.0020(12) C4 0.0179(15) 0.0143(15) 0.0211(18) 0.0009(13) 0.0069(13) 0.0010(12) C5 0.0169(16) 0.0209(17) 0.0212(18) 0.0022(13) 0.0039(13) -0.0008(13) C6 0.0207(17) 0.0228(18) 0.0208(19) -0.0007(14) 0.0024(14) -0.0062(13) C7 0.0275(17) 0.0171(16) 0.0174(17) -0.0042(13) 0.0067(14) -0.0034(13) C8 0.0205(16) 0.0159(16) 0.0200(17) -0.0022(13) 0.0079(13) 0.0002(12) C9 0.0203(16) 0.0192(16) 0.0148(17) -0.0020(13) 0.0026(13) -0.0005(13) C10 0.0308(18) 0.0159(16) 0.0264(19) -0.0023(14) 0.0114(15) 0.0009(14) C11 0.0217(16) 0.0158(15) 0.0177(17) -0.0020(13) 0.0106(13) -0.0001(13) C12 0.0212(17) 0.0185(17) 0.029(2) -0.0053(14) 0.0104(15) 0.0031(13) _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 O1 1.999(2) . ? Pt1 O3 2.012(2) . ? Pt1 N1 2.041(2) . ? Pt1 N2 2.064(3) . ? Pt1 Cl2 2.3070(7) . ? Pt1 Cl1 2.3163(8) . ? O1 C9 1.303(4) . ? O2 C9 1.225(4) . ? O3 C11 1.314(4) . ? O4 C11 1.219(4) . ? N1 C1 1.488(4) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? N2 C2 1.494(4) . ? N2 C3 1.517(4) . ? N2 H2 0.9300 . ? C1 C2 1.504(4) . ? C1 H1C 0.9900 . ? C1 H1D 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C8 1.512(4) . ? C3 C4 1.523(4) . ? C3 H3 1.0000 . ? C4 C5 1.532(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.512(5) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.523(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.524(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.502(4) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.498(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? 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 O1 Pt1 O3 174.21(9) . . ? O1 Pt1 N1 97.45(10) . . ? O3 Pt1 N1 86.73(10) . . ? O1 Pt1 N2 86.82(9) . . ? O3 Pt1 N2 97.65(9) . . ? N1 Pt1 N2 83.90(10) . . ? O1 Pt1 Cl2 86.54(7) . . ? O3 Pt1 Cl2 89.50(6) . . ? N1 Pt1 Cl2 175.14(7) . . ? N2 Pt1 Cl2 93.58(8) . . ? O1 Pt1 Cl1 91.36(6) . . ? O3 Pt1 Cl1 84.44(6) . . ? N1 Pt1 Cl1 92.11(7) . . ? N2 Pt1 Cl1 175.36(7) . . ? Cl2 Pt1 Cl1 90.57(3) . . ? C9 O1 Pt1 125.1(2) . . ? C11 O3 Pt1 125.40(19) . . ? C1 N1 Pt1 108.55(17) . . ? C1 N1 H1A 110.0 . . ? Pt1 N1 H1A 110.0 . . ? C1 N1 H1B 110.0 . . ? Pt1 N1 H1B 110.0 . . ? H1A N1 H1B 108.4 . . ? C2 N2 C3 114.9(2) . . ? C2 N2 Pt1 107.83(19) . . ? C3 N2 Pt1 117.96(19) . . ? C2 N2 H2 104.9 . . ? C3 N2 H2 104.9 . . ? Pt1 N2 H2 104.9 . . ? N1 C1 C2 107.0(2) . . ? N1 C1 H1C 110.3 . . ? C2 C1 H1C 110.3 . . ? N1 C1 H1D 110.3 . . ? C2 C1 H1D 110.3 . . ? H1C C1 H1D 108.6 . . ? N2 C2 C1 109.0(3) . . ? N2 C2 H2A 109.9 . . ? C1 C2 H2A 109.9 . . ? N2 C2 H2B 109.9 . . ? C1 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? C8 C3 N2 114.8(2) . . ? C8 C3 C4 111.2(3) . . ? N2 C3 C4 108.7(2) . . ? C8 C3 H3 107.3 . . ? N2 C3 H3 107.3 . . ? C4 C3 H3 107.3 . . ? C3 C4 C5 110.2(3) . . ? C3 C4 H4A 109.6 . . ? C5 C4 H4A 109.6 . . ? C3 C4 H4B 109.6 . . ? C5 C4 H4B 109.6 . . ? H4A C4 H4B 108.1 . . ? C6 C5 C4 111.4(3) . . ? C6 C5 H5A 109.4 . . ? C4 C5 H5A 109.4 . . ? C6 C5 H5B 109.4 . . ? C4 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? C5 C6 C7 111.0(3) . . ? C5 C6 H6A 109.4 . . ? C7 C6 H6A 109.4 . . ? C5 C6 H6B 109.4 . . ? C7 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? C8 C7 C6 111.2(3) . . ? C8 C7 H7A 109.4 . . ? C6 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? C6 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C3 C8 C7 109.2(3) . . ? C3 C8 H8A 109.8 . . ? C7 C8 H8A 109.8 . . ? C3 C8 H8B 109.8 . . ? C7 C8 H8B 109.8 . . ? H8A C8 H8B 108.3 . . ? O2 C9 O1 125.7(3) . . ? O2 C9 C10 122.2(3) . . ? O1 C9 C10 112.2(3) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O4 C11 O3 125.2(3) . . ? O4 C11 C12 122.0(3) . . ? O3 C11 C12 112.8(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 N1 Pt1 O1 C9 -19.1(3) . . . . ? N2 Pt1 O1 C9 -102.6(3) . . . . ? Cl2 Pt1 O1 C9 163.7(2) . . . . ? Cl1 Pt1 O1 C9 73.2(2) . . . . ? N1 Pt1 O3 C11 -101.0(2) . . . . ? N2 Pt1 O3 C11 -17.6(2) . . . . ? Cl2 Pt1 O3 C11 76.0(2) . . . . ? Cl1 Pt1 O3 C11 166.6(2) . . . . ? O1 Pt1 N1 C1 -103.81(19) . . . . ? O3 Pt1 N1 C1 80.23(19) . . . . ? N2 Pt1 N1 C1 -17.83(19) . . . . ? Cl2 Pt1 N1 C1 41.1(10) . . . . ? Cl1 Pt1 N1 C1 164.54(18) . . . . ? O1 Pt1 N2 C2 86.87(18) . . . . ? O3 Pt1 N2 C2 -96.83(18) . . . . ? N1 Pt1 N2 C2 -10.97(18) . . . . ? Cl2 Pt1 N2 C2 173.19(17) . . . . ? Cl1 Pt1 N2 C2 19.8(10) . . . . ? O1 Pt1 N2 C3 -45.4(2) . . . . ? O3 Pt1 N2 C3 131.0(2) . . . . ? N1 Pt1 N2 C3 -143.2(2) . . . . ? Cl2 Pt1 N2 C3 41.0(2) . . . . ? Cl1 Pt1 N2 C3 -112.4(8) . . . . ? Pt1 N1 C1 C2 43.0(3) . . . . ? C3 N2 C2 C1 171.7(2) . . . . ? Pt1 N2 C2 C1 37.8(3) . . . . ? N1 C1 C2 N2 -53.8(3) . . . . ? C2 N2 C3 C8 -25.6(4) . . . . ? Pt1 N2 C3 C8 103.4(3) . . . . ? C2 N2 C3 C4 99.7(3) . . . . ? Pt1 N2 C3 C4 -131.4(2) . . . . ? C8 C3 C4 C5 -57.6(3) . . . . ? N2 C3 C4 C5 175.1(3) . . . . ? C3 C4 C5 C6 55.1(4) . . . . ? C4 C5 C6 C7 -54.6(4) . . . . ? C5 C6 C7 C8 56.4(4) . . . . ? N2 C3 C8 C7 -177.1(3) . . . . ? C4 C3 C8 C7 58.9(3) . . . . ? C6 C7 C8 C3 -58.1(3) . . . . ? Pt1 O1 C9 O2 5.3(5) . . . . ? Pt1 O1 C9 C10 -174.9(2) . . . . ? Pt1 O3 C11 O4 8.8(4) . . . . ? Pt1 O3 C11 C12 -173.2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 30.16 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.177 _refine_diff_density_min -0.934 _refine_diff_density_rms 0.149