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_7046106
_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 Cl4 N3 Pr, C5 H6 N, C10 H8 N2'
_chemical_formula_sum            'C30 H26 Cl4 N6 Pr'
_chemical_formula_weight         753.28
_chemical_name_systematic
; 
Bis(pyridinium)-catena-[tris(\m-(4,4'-bipyridyl-N,N')tetrachloropraseodymate 4,4'-bipyridine solvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     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                90
_cell_angle_beta                 92.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8374(18)
_cell_length_b                   20.136(4)
_cell_length_c                   17.364(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.31
_cell_volume                     3086.4(11)
_computing_cell_refinement       'SAINT+ ver. 7.68 (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'SAINT+ ver. 7.68 (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         1.550
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker SADABS, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4813
_reflns_number_total             6808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_database_code               7046106
_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
N1 \\sim C1A \\sim C2A \\sim C3 \\sim C4A \\sim C5A: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N1 \\sim C1B \\sim C2B \\sim C3 \\sim C4B \\sim C5B: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N3 \\sim C11A \\sim C12A \\sim C13 \\sim C14A \\sim C15A: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N3 \\sim C11B \\sim C12B \\sim C13 \\sim C14B \\sim C15B: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N2 \\sim C6A \\sim C7A \\sim C8 \\sim C9A \\sim C10A: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N2 \\sim C6B \\sim C7B \\sim C8 \\sim C9B \\sim C10B: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
N5 \\sim C21A \\sim C22A \\sim C23 \\sim C24A \\sim C25A: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N5 \\sim C21B \\sim C22B \\sim C23 \\sim C24B \\sim C25B: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N6 \\sim C26A \\sim C27A \\sim C28 \\sim C29A \\sim C30A: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N6 \\sim C26B \\sim C27B \\sim C28 \\sim C29B \\sim C30B: within 2A with sigma
of 0.004 and sigma for terminal atoms of 0.008
N4 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008
3. Others
 Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(H30B)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=FVAR(1)
 Sof(C2A)=Sof(C1B)=Sof(H1B)=Sof(H2B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=1-
 FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(H2A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C2B)=FVAR(2)
 Sof(C10A)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C9B)=Sof(H9B)=Sof(H10B)=1-
 FVAR(3)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9A)=Sof(H10A)=Sof(C10B)=
 FVAR(3)
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=
 Sof(H15B)=1-FVAR(4)
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C20(H20), C16(H16), C17(H17), C19(H19), C18(H18), C21A(H21A),
 C22A(H22A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C29A(H29A),
 C30A(H30A), C21B(H21B), C22B(H22B), C24B(H24B), C25B(H25B), C26B(H26B),
 C27B(H27B), C29B(H29B), C30B(H30B), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A),
 C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C6A(H6A), C7A(H7A), C9A(H9A),
 C10A(H10A), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B), C11A(H11A), C12A(H12A),
 C14A(H14A), C15A(H15A), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B)
;
_olex2_submission_special_instructions 'No special instructions were received'