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_7128946
_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, C6 H14, C6 H12'
_chemical_formula_sum            'C128 H70 N2 O2 P2 Pt'
_chemical_formula_weight         1924.89
_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-2018/3
_audit_update_record
;
2021-06-03 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                79.1823(16)
_cell_angle_beta                 80.6461(16)
_cell_angle_gamma                65.3053(14)
_cell_formula_units_Z            2
_cell_length_a                   14.8879(4)
_cell_length_b                   16.0972(4)
_cell_length_c                   19.9238(6)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.35
_cell_volume                     4242.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ApexII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68790
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.041
_diffrn_reflns_theta_min         1.045
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS (Sheldrick,2016/2)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_preparation       Electrochemistry
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: carbon disulfide/hexanes'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.009
_refine_diff_density_min         -3.722
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         16695
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0733
_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^)+63.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13971
_reflns_number_total             16695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04336f2.cif
_cod_data_source_block           sg01
_cod_depositor_comments
'Adding full bibliography for 7128946--7128947.cif.'
_cod_database_code               7128946
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              45767