Synthesis, properties and reactivity of BCl<sub>2</sub> aza-BODIPY complexes and salts of the aza-dipyrrinato scaffold.
Diaz-Rodriguez, Roberto M; Burke, Luke; Robertson, Katherine N.; Thompson, Alison; Organic & biomolecular chemistry 18 (2020) 2139–2147; doi:10.1039/d0ob00272k

data_7157376
_publ_section_title
;
 Synthesis, properties and reactivity of BCl<sub>2</sub> aza-BODIPY
 complexes and salts of the aza-dipyrrinato scaffold.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2139
_journal_page_last               2147
_journal_paper_doi               10.1039/d0ob00272k
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C28 H18 B Cl2 N3'
_chemical_formula_sum            'C28 H18 B Cl2 N3'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
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_cell_measurement_temperature    125(2)
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_cell_volume                     1103.7(5)
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_diffrn_ambient_temperature      125(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0535
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_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.7458
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            gold
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_exptl_crystal_description       'thin rectangular rod'
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1383
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_reflns_number_gt                3207
_reflns_number_total             5269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00272k2.cif
_cod_data_source_block           RD001_cmpd6
_cod_depositor_comments
'Adding full bibliography for 7157373--7157377.cif.'
_cod_database_code               7157376
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.883
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_shelx_res_checksum              55208