Aggregation induced phosphorescent N-oxyde-2,2'-bipyridine bismuth complexes and polymorphism-dependent emission.
Toma, Oksana; Mercier, Nicolas; Allain, Magali; Forni, Alessandra; Meinardi, Francesco; Botta, Chiara; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14589–14593; doi:10.1039/c5dt01801c

data_7035894
_publ_section_title
;
 Aggregation induced phosphorescent N-oxyde-2,2'-bipyridine bismuth
 complexes and polymorphism-dependent emission.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14589
_journal_page_last               14593
_journal_paper_doi               10.1039/c5dt01801c
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        no
_chemical_formula_moiety         'C20 H16 Bi Br3 N4 O2'
_chemical_formula_sum            'C20 H16 Bi Br3 N4 O2'
_chemical_formula_weight         793.08
_chemical_name_systematic        alpha-[BiBr3(bp2mo)2]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-29 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.535(2)
_cell_angle_beta                 93.734(3)
_cell_angle_gamma                96.040(3)
_cell_formula_units_Z            6
_cell_length_a                   9.6004(4)
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_cell_length_c                   22.9678(5)
_cell_measurement_reflns_used    20164
_cell_measurement_temperature    293.0(1)
_cell_measurement_theta_max      76.3690
_cell_measurement_theta_min      3.1750
_cell_volume                     3399.76(18)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(1)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35956
_diffrn_reflns_theta_full        76.78
_diffrn_reflns_theta_max         76.78
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    21.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+23.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                12102
_reflns_number_total             13883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01801c2.cif
_cod_data_source_block           oka-2
_cod_depositor_comments
'Adding full bibliography for 7035894--7035896.cif.'
_cod_database_code               7035894