Diboramacrocycles: reversible borole dimerisation-dissociation systems.
Fuchs, Sonja; Jayaraman, Arumugam; Krummenacher, Ivo; Haley, Laura; Baštovanović, Marta; Fest, Maximilian; Radacki, Krzysztof; Helten, Holger; Braunschweig, Holger; Chemical science 13 (2022) 2932–2938; doi:10.1039/d1sc06908j

data_1566310
_publ_section_title
;
 Diboramacrocycles: reversible borole dimerisation-dissociation systems.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2932
_journal_page_last               2938
_journal_paper_doi               10.1039/d1sc06908j
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C44.25 H33.51 B2 N3 S2'
_chemical_formula_sum            'C44.25 H33.51 B2 N3 S2'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
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_cell_length_b                   12.065(3)
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_cell_volume                     1760.3(8)
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_diffrn_ambient_environment      N~2~
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_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
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_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.333
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_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7225
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_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0392P)^2^+1.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5952
_reflns_number_total             7225
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 1566308--1566315.cif.'
_cod_database_code               1566310
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.930
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_shelx_res_checksum              7901
_shelx_hkl_checksum              23245