Synthesis, structures and cytotoxic effects in vitro of cis- and trans-[PtIVCl4(NHC)2] complexes and their PtII precursors
Rehm, Tobias; Rothemund, Matthias; Dietel, Thomas; Kempe, Rhett; Schobert, Rainer; Dalton Transactions  (2019) –; doi:10.1039/C9DT02438G

data_7701380
_publ_section_title
;
 Synthesis, structures and cytotoxic effects in vitro of cis- and
 trans-[PtIVCl4(NHC)2] complexes and their PtII precursors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT02438G
_journal_year                    2019
_chemical_formula_moiety         'C34 H32 Cl4 N4 Pt0.90, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H36 Cl8 N4 Pt0.9'
_chemical_formula_weight         983.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 121.662(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   24.684(5)
_cell_length_b                   8.277(5)
_cell_length_c                   22.505(5)
_cell_measurement_reflns_used    8743
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.94
_cell_volume                     3914(3)
_computing_cell_refinement       STOE-XAREA
_computing_data_collection       STOE-XAREA
_computing_data_reduction        STOE-XAREA
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10695
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    3.808
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   STOE-XRED32
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             1945
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.139
_refine_diff_density_min         -2.777
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2307
_reflns_number_total             3414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02438g2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C36 H36 Cl8 N4 Pt0.90'
_cod_database_code               7701380
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              96733