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_1566309
_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         'C21 H16 B N S'
_chemical_formula_sum            'C21 H16 B N S'
_chemical_formula_weight         325.22
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_type           MoK\a
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.182
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0763
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_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^)+4.3422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2721
_reflns_number_total             3069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06908j2.cif
_cod_data_source_block           2a-pyr
_cod_depositor_comments
'Adding full bibliography for 1566308--1566315.cif.'
_cod_original_cell_volume        1676.7(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566309
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              94996
_shelx_hkl_checksum              41912