Brominated [20]silafulleranes: pushing the limits of steric loading.
Bamberg, Marcel; Gasevic, Thomas; Bolte, Michael; Virovets, Alexander; Lerner, Hans-Wolfram; Grimme, Stefan; Bursch, Markus; Wagner, Matthias; Chemical communications (Cambridge, England) 59 (2023) 7459–7462; doi:10.1039/d3cc02142d

data_7131703
_publ_section_title
;
 Brominated [20]silafulleranes: pushing the limits of steric loading.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7459
_journal_page_last               7462
_journal_paper_doi               10.1039/d3cc02142d
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Br44 Si32, C16 H36 N, Cl [+ solvent]'
_chemical_formula_sum            'C16 H36 Br44 Cl N Si32'
_chemical_formula_weight         4692.83
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_publication_material  'IUCr PublCIF online service'
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_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'photon-counting detector'
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_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device
'DESY PETRA III P24 beamline, Huber diffractometer, Pilatus3 CdTe 1M'
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_diffrn_reflns_limit_k_min       -38
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_diffrn_reflns_limit_l_min       -39
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'elongated prism'
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
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_refine_diff_density_max         1.980
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         15465
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_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0854P)^2^+63.4770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11809
_reflns_number_total             15465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02142d2.cif
_cod_data_source_block           mb763-2
_cod_depositor_comments
'Adding full bibliography for 7131702--7131703.cif.'
_cod_original_cell_volume        11799.2(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131703
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.293
_shelx_estimated_absorpt_t_max   0.854
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              2209
_shelx_fab_checksum              27867