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_7046109
_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
'0.5(C60 H48 Cl16 N12 Sm4), 2(C5 H6 N), 2(C10 H8 N2)'
_chemical_formula_sum            'C60 H52 Cl8 N12 Sm2'
_chemical_formula_weight         1525.43
_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                 92.8550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7594(4)
_cell_length_b                   20.0090(9)
_cell_length_c                   17.2945(8)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.35
_cell_volume                     3027.4(2)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (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      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         1.557
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0735 before and 0.0541 after correction. 
The Ratio of minimum to maximum transmission is 0.8276. 
The \l/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.761
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+3.9233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6477
_reflns_number_total             8676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound9
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_database_code               7046109
_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
C23A \\sim C24A \\sim C22A \\sim C26A \\sim C25A \\sim N6A: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C23B \\sim C24B \\sim C22B \\sim C25B \\sim C26B \\sim N6B: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C27A \\sim C28A \\sim C21A \\sim C30A \\sim C29A \\sim N5A: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C27B \\sim C28B \\sim C21B \\sim C30B \\sim C29B \\sim N5B: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008
3. Others
 Fixed Sof: C25B(0.5) H25B(0.5) C26A(0.5) H26A(0.5) C26B(0.5) H26B(0.5)
 C25A(0.5) H25A(0.5) C24B(0.5) H24B(0.5) C24A(0.5) H24A(0.5) C23B(0.5)
 H23B(0.5) C23A(0.5) H23A(0.5) C28A(0.5) H28A(0.5) C30B(0.5) H30B(0.5)
 C30A(0.5) H30A(0.5) C29B(0.5) H29B(0.5) C29A(0.5) H29A(0.5) C28B(0.5)
 H28B(0.5) C27B(0.5) H27B(0.5) N6B(0.5) N6A(0.5) N5B(0.5) C27A(0.5) H27A(0.5)
 N5A(0.5) C22A(0.5) C21A(0.5) C22B(0.5) C21B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C15(H15), C1(H1), C11(H11), C10(H10), C12(H12), C14(H14),
 C2(H2), C4(H4), C7(H7), C9(H9), N4(H4A), C16(H16), C17(H17), C18(H18),
 C20(H20), C19(H19), C25B(H25B), C26A(H26A), C26B(H26B), C25A(H25A), C24B(H24B),
  C24A(H24A), C23B(H23B), C23A(H23A), C28A(H28A), C30B(H30B), C30A(H30A),
 C29B(H29B), C29A(H29A), C28B(H28B), C27B(H27B), C27A(H27A)
;
_olex2_submission_special_instructions 'No special instructions were received'