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_7046103
_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 Cl4 N2 Tb, 2(C5 H5.5 N)'
_chemical_formula_sum            'C20 H19 Cl4 N4 Tb'
_chemical_formula_weight         616.11
_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_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-11
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;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-03-28 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.7010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5387(4)
_cell_length_b                   12.2326(3)
_cell_length_c                   13.1136(4)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.48
_cell_volume                     2221.79(11)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX2 ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_min         2.221
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.679
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0490 before and 0.0395 after correction. The Ratio of minimum to maximum transmission is 0.8724. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.7524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2998
_reflns_number_total             3180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_database_code               7046103
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C5(H5), C1(H1), C6(H6), C11(H11), C10(H10), C7(H7), C9(H9),
 C8(H8)
;
_shelx_res_checksum              25492
_olex2_submission_special_instructions 'No special instructions were received'