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_7131702
_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         'Br32 H12 Si32, C16 H36 N, Cl [+ solvent]'
_chemical_formula_sum            'C16 H48 Br32 Cl N Si32'
_chemical_formula_weight         3746.00
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
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_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
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_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       plate
_exptl_crystal_F_000             6944
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_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         2.151
_refine_diff_density_min         -0.629
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_refine_ls_number_reflns         5612
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_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0413P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2884
_reflns_number_total             5612
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           wa3163
_cod_depositor_comments
'Adding full bibliography for 7131702--7131703.cif.'
_cod_database_code               7131702
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.639
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_shelx_res_checksum              23206
_shelx_fab_checksum              23355