A corannulene-based metallobox for the encapsulation of fullerenes.
Ibáñez, Susana; Mejuto, Carmen; Cerón, Katherin; Sanz Miguel, Pablo J.; Peris, Eduardo; Chemical science 15 (2024) 13415–13420; doi:10.1039/d4sc03661a

data_1572137
_publ_section_title
;
 A corannulene-based metallobox for the encapsulation of fullerenes.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13415
_journal_page_last               13420
_journal_paper_doi               10.1039/d4sc03661a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C128 H148 N12 Rh4, C60, 4(F6 P), 5(C3 H6 O)'
_chemical_formula_sum            'C203 H178 F24 N12 O5 P4 Rh4'
_chemical_formula_weight         3857.08
_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     direct
_atom_sites_solution_secondary   'Fourier Difference Synthesis'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-08 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.856(3)
_cell_angle_beta                 107.732(2)
_cell_angle_gamma                105.180(2)
_cell_formula_units_Z            2
_cell_length_a                   17.8348(14)
_cell_length_b                   22.4557(19)
_cell_length_c                   25.220(2)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.32
_cell_volume                     8573.1(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            446977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.496
_diffrn_reflns_theta_min         1.884
_diffrn_source                   'Mo microsource'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.454
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2286
_refine_ls_number_reflns         42939
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.1129
_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^)+(0.1704P)^2^+44.6074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23432
_reflns_number_total             42939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03661a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572137.cif.
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_cod_database_code               1572137
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              58555
_shelx_hkl_checksum              17094