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_7157374
_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         '2(C32 H24 N3), C H2 Cl2, 2(Br)'
_chemical_formula_sum            'C65 H50 Br2 Cl2 N6'
_chemical_formula_weight         1145.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                72.898(3)
_cell_angle_beta                 88.384(3)
_cell_angle_gamma                80.368(3)
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_cell_length_c                   13.733(3)
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_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.74
_cell_volume                     1281.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.1518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.552
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       'thin rectangular needle'
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3080
_reflns_number_total             5211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00272k2.cif
_cod_data_source_block           LBA002_cmpd4HBr
_cod_depositor_comments
'Adding full bibliography for 7157373--7157377.cif.'
_cod_database_code               7157374
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              19771