Boron complexes of aromatic 5-substituted iminopyrrolyl ligands: synthesis, structure, and luminescence properties.
Rodrigues, Ana I.; Figueira, Cláudia A; Gomes, Clara S. B.; Suresh, D.; Ferreira, Bruno; Di Paolo, Roberto E.; Pereira, Daniel de Sa; Dias, Fernando B.; Calhorda, Maria José; Morgado, Jorge; Maçanita, António L; Gomes, Pedro T.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13337–13352; doi:10.1039/c9dt02718a

data_7700824
_publ_section_title
;
 Boron complexes of aromatic 5-substituted iminopyrrolyl ligands:
 synthesis, structure, and luminescence properties.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13337
_journal_page_last               13352
_journal_paper_doi               10.1039/c9dt02718a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C41 H41 B N2, 0.5(C6 H14)'
_chemical_formula_sum            'C44 H48 B N2'
_chemical_formula_weight         615.65
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-30 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.2354
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_min  0.975
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_refine_ls_extinction_coef       0.0166(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.2451
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2468
_reflns_number_total             6914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02718a3.cif
_cod_data_source_block           8b
_cod_depositor_comments
'Adding full bibliography for 7700823--7700825.cif.'
_cod_original_cell_volume        3630.9(12)
_cod_database_code               7700824
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              84790