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_7046107
_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         'C10 H8 Bi Cl3 N2'
_chemical_formula_sum            'C10 H8 Bi Cl3 N2'
_chemical_formula_weight         471.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2018-03-27
_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                90
_cell_angle_beta                 113.732(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0218(9)
_cell_length_b                   24.140(2)
_cell_length_c                   11.8811(10)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.079
_cell_measurement_theta_min      2.375
_cell_volume                     2631.3(4)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30068
_diffrn_reflns_theta_full        30.1169
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    13.982
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.5558.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.3804
_exptl_crystal_description       block
_exptl_crystal_F_000             1701.8954
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.8475
_refine_diff_density_min         -3.6787
_refine_diff_density_rms         0.3866
_refine_ls_d_res_high            0.7082
_refine_ls_d_res_low             12.0701
_refine_ls_goodness_of_fit_ref   1.0620
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0620
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3497
_reflns_number_total             3869
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound1a
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_database_code               7046107
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C9(H9), C2(H2), C1(H1), C6(H6), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'