Bismuth as a versatile cation for luminescence in coordination polymers from BiX<sub>3</sub>/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides.
Sorg, Jens R.; Wehner, Tobias; Matthes, Philipp R.; Sure, Rebecca; Grimme, Stefan; Heine, Johanna; Müller-Buschbaum, Klaus; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7669–7681; doi:10.1039/c8dt00642c

data_7046104
_publ_section_title
;
 Bismuth as a versatile cation for luminescence in coordination polymers
 from BiX<sub>3</sub>/4,4'-bipy: understanding of photophysics by quantum
 chemical calculations and structural parallels to lanthanides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7669
_journal_page_last               7681
_journal_paper_doi               10.1039/c8dt00642c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C15 H12.5 Bi Cl4 N3, C10 H8.5 N2'
_chemical_formula_sum            'C25 H21 Bi Cl4 N5'
_chemical_formula_weight         742.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-28 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                82.7440(10)
_cell_angle_beta                 78.5740(10)
_cell_angle_gamma                70.6280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7574(7)
_cell_length_b                   11.1147(9)
_cell_length_c                   14.6158(12)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.070
_cell_measurement_theta_min      2.486
_cell_volume                     1312.67(18)
_computing_cell_refinement       'Saint+ ver. 7.68S (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68S (Bruker AXS)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19881
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.120
_diffrn_reflns_theta_min         1.424
_exptl_absorpt_coefficient_mu    7.147
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0773 before and 0.0387 after correction.
The Ratio of minimum to maximum transmission is 0.7788.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.860
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6915
_reflns_number_total             7664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_database_code               7046104
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C21B \\sim C22B \\sim C25 \\sim C24B \\sim C23B \\sim N1: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C21A \\sim C22A \\sim C25 \\sim C24A \\sim C23A \\sim N1: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
3. Others
 Fixed Sof: H3(0.5) H5(0.5) C24A(0.5) H24A(0.5) C22B(0.5) H22B(0.5) C21B(0.5)
 H21B(0.5) C22A(0.5) H22A(0.5) C21A(0.5) H21A(0.5) C23A(0.5) H23A(0.5)
 C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C1(H1), C6(H6), C8(H8), C3(H3A), C9(H9), C2(H2), C7(H7),
 C17(H17), C4(H4), C19(H19), C12(H12), C14(H14), C20(H20), C11(H11), C18(H18),
 C13(H13), C24A(H24A), C22B(H22B), C21B(H21B), C22A(H22A), C21A(H21A),
 C23A(H23A), C23B(H23B), C24B(H24B)
;
_olex2_submission_special_instructions 'No special instructions were received'