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_1564142
_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            'C118 H117 N13 O Pt9'
_chemical_formula_weight         3489.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.111(6)
_cell_angle_beta                 92.914(6)
_cell_angle_gamma                117.372(5)
_cell_formula_units_Z            2
_cell_length_a                   14.907(3)
_cell_length_b                   15.808(3)
_cell_length_c                   27.254(5)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      2.362
_cell_volume                     5524.3(19)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.1218
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            82444
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.401
_exptl_absorpt_correction_T_max  0.0943
_exptl_absorpt_correction_T_min  0.0284
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1817 (selected reflections only, before parameter refinement)
 R(int) = 0.0950 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       plate
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         4.960
_refine_diff_density_min         -6.637
_refine_diff_density_rms         0.575
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         18730
_refine_ls_number_restraints     1063
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.1534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2191.4321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3457
_refine_ls_wR_factor_ref         0.3708
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13623
_reflns_number_total             18730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           6
_cod_original_cell_volume        5524.3(18)
_cod_database_code               1564142
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.367