Further insights into platinum carbonyl Chini clusters
Berti, Beatrice; Bortoluzzi, Marco; Ceriotti, Alessandro; Cesari, Cristiana; Femoni, Cristina; Carmela Iapalucci, Maria; Zacchini, Stefano; Inorganica Chimica Acta 512 (2020) 119904–; doi:10.1016/j.ica.2020.119904

data_1564140
_publ_section_title
;
 Further insights into platinum carbonyl Chini clusters
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119904
_journal_paper_doi               10.1016/j.ica.2020.119904
_journal_volume                  512
_journal_year                    2020
_chemical_formula_sum            'C82 H76 Cl4 O2 P6 Pt2'
_chemical_formula_weight         1811.22
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.271(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2489(18)
_cell_length_b                   12.6172(15)
_cell_length_c                   20.066(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0575
_cell_measurement_theta_min      2.4815
_cell_volume                     3772.5(8)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.919
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.020
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4555
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1645 (selected reflections only, before parameter refinement)
 R(int) = 0.0890 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       plate
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         3.245
_refine_diff_density_min         -2.563
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0395P)^2^+43.5867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5928
_reflns_number_total             6712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564140
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.603
_shelx_res_checksum              45363
_shelx_hkl_checksum              17179