Introduction of a (Ph<sub>3</sub>P)<sub>2</sub>Pt group into the rim of an open-cage fullerene by breaking a carbon-carbon bond.
Gralinski, Steven R.; Roy, Mrittika; Baldauf, Lilia M.; Olmstead, Marilyn M.; Balch, Alan L.; Chemical communications (Cambridge, England) 57 (2021) 10218–10221; doi:10.1039/d1cc04336f

data_7128947
_publ_section_title
;
 Introduction of a (Ph<sub>3</sub>P)<sub>2</sub>Pt group into the rim of
 an open-cage fullerene by breaking a carbon-carbon bond.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10218
_journal_page_last               10221
_journal_paper_doi               10.1039/d1cc04336f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C116 H44 N2 O2 P2 Pt, 3(C6 H6)'
_chemical_formula_sum            'C134 H62 N2 O2 P2 Pt'
_chemical_formula_weight         1988.88
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                79.689(2)
_cell_angle_beta                 81.529(2)
_cell_angle_gamma                65.546(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7186(12)
_cell_length_b                   16.4565(14)
_cell_length_c                   19.6359(16)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.36
_cell_volume                     4245.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Kappa Duo'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91561
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.821
_diffrn_reflns_theta_min         2.074
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2016/2)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/pentane'
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.082
_refine_diff_density_max         3.672
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         17544
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0576P)^2^+19.6814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14022
_reflns_number_total             17544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04336f2.cif
_cod_data_source_block           sg05a
_cod_depositor_comments
'Adding full bibliography for 7128946--7128947.cif.'
_cod_database_code               7128947
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              70662