Push-pull ligands and the oxidation of monomethylplatinum(II) complexes with oxygen or hydrogen peroxide
Abo-Amer, Anwar; Boyle, Paul D.; Puddephatt, Richard J.; Inorganica Chimica Acta 507 (2020) 119580–; doi:10.1016/j.ica.2020.119580

data_1564655
_publ_section_title
;
 Push-pull ligands and the oxidation of monomethylplatinum(II) complexes
 with oxygen or hydrogen peroxide
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119580
_journal_paper_doi               10.1016/j.ica.2020.119580
_journal_volume                  507
_journal_year                    2020
_chemical_formula_sum            'C20 H26 Cl N3 O4 Pt'
_chemical_formula_weight         602.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.866(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9331(19)
_cell_length_b                   20.468(4)
_cell_length_c                   11.961(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.33
_cell_measurement_theta_min      2.42
_cell_volume                     2547.5(8)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            117929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.400
_diffrn_reflns_theta_min         2.424
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.639
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.048
_refine_diff_density_max         3.045
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         12379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+4.0421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9302
_reflns_number_total             12379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-507-119580.cif
_cod_data_source_block           4
_cod_original_cell_volume        2547.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564655
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.254
_shelx_estimated_absorpt_t_max   0.774