Reactions of [60]fullerene with alkynes promoted by OH−
Chang, Wei-Wei; He, Fa-Hui; García-Peñas, Alberto; Shekh, Mehdihasan I.; Li, Zong-Jun; RSC Advances 12 (2022) 14018–14021; doi:10.1039/D2RA01300B

data_7244909
_publ_section_title
;
 Reactions of [60]fullerene with alkynes promoted by OH&#x2212;
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              14018
_journal_page_last               14021
_journal_paper_doi               10.1039/D2RA01300B
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C75 H12'
_chemical_formula_weight         912.85
_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-2019/2
_audit_update_record
;
2022-04-25 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.3050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5241(16)
_cell_length_b                   10.0720(8)
_cell_length_c                   19.8797(16)
_cell_measurement_reflns_used    1848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.988
_cell_measurement_theta_min      0.971
_cell_volume                     3715.2(5)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23317
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    0.094
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3346
_reflns_number_total             6567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra01300b2.cif
_cod_data_source_block           W146
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244909
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              84822