Bismuth(iii)-thiophenedicarboxylates as host frameworks for lanthanide ions: synthesis, structural characterization, and photoluminescent behavior.
Adcock, Alyssa K.; Gibbons, Bradley; Einkauf, Jeffrey D.; Bertke, Jeffery A.; Rubinson, J. Faye; de Lill, Daniel T.; Knope, Karah E.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13419–13433; doi:10.1039/c8dt02920b

data_7047392
_publ_section_title
;
 Bismuth(iii)-thiophenedicarboxylates as host frameworks for lanthanide
 ions: synthesis, structural characterization, and photoluminescent
 behavior.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13419
_journal_page_last               13433
_journal_paper_doi               10.1039/c8dt02920b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C12 H6 Bi O9 S2, C5 H6 N, 1.496(H2 O)'
_chemical_formula_sum            'C17 H15 Bi N O10.5 S2'
_chemical_formula_weight         674.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.421(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5780(6)
_cell_length_b                   25.4265(16)
_cell_length_c                   10.0899(6)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.31
_cell_volume                     2048.7(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_molecular_graphics    'SHELXTL v2014-4 (Bruker, 2014)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41600
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         2.311
_exptl_absorpt_coefficient_mu    8.870
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.3593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.772
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0099P)^2^+5.1285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3684
_reflns_number_total             4080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02920b2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 7047392--7047396.cif.'
_cod_original_formula_sum        'C17 H15 Bi N O10.50 S2'
_cod_database_code               7047392
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.233
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              37066