A new entry to asymmetric platinum(IV) complexes via oxidative chlorination.
Ravera, Mauro; Gabano, Elisabetta; Pelosi, Giorgio; Fregonese, Federico; Tinello, Stefano; Osella, Domenico; Inorganic chemistry 53 (2014) 9326–9335; doi:10.1021/ic501446b

data_4350688
_publ_section_title
;
 A new entry to asymmetric platinum(IV) complexes via oxidative
 chlorination.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9326
_journal_page_last               9335
_journal_paper_doi               10.1021/ic501446b
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C14 H31 Cl N2 O9 Pt'
_chemical_formula_weight         601.94
_chemical_name_systematic
;
(OC-6-34)-Chlorido(cyclobutane-1,1'-dicarboxylate)
(cyclohexane-1R,2R,diamine)(ethane-1,2-diol)platinum(IV) 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 115.298(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.781(2)
_cell_length_b                   21.416(3)
_cell_length_c                   11.228(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2126.4(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15455
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.744
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    6.770
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.380
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details
;
 Flack x determined using 2226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.814
_reflns_number_gt                6159
_reflns_number_total             8191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501446b_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H62 Cl2 N4 O18 Pt2'
_cod_original_formula_weight         1203.89
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4350688
_shelxl_version_number           2014-3
_shelx_res_checksum              76803
_shelx_hkl_checksum              25326