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_7035896
_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        gamma-[BiBr3(bp2mo)2]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 94.957(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   9.6701(1)
_cell_length_c                   18.1116(2)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    280.0(1)
_cell_measurement_theta_max      76.0860
_cell_measurement_theta_min      2.4740
_cell_volume                     2366.97(4)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37'
_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      280.0(1)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10686
_diffrn_reflns_theta_full        76.47
_diffrn_reflns_theta_max         76.47
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    20.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22785
_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    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.244
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0661P)^2^+5.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                4582
_reflns_number_total             4865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01801c2.cif
_cod_data_source_block           okgphase
_cod_depositor_comments
'Adding full bibliography for 7035894--7035896.cif.'
_cod_database_code               7035896