Extending lead-free hybrid photovoltaic materials to new structures: thiazolium, aminothiazolium and imidazolium iodobismuthates.
Li, Tianyue; Wang, Qifei; Nichol, Gary S.; Morrison, Carole A.; Han, Hongwei; Hu, Yue; Robertson, Neil; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7050–7058; doi:10.1039/c8dt00864g

data_7046288
_publ_section_title
;
 Extending lead-free hybrid photovoltaic materials to new structures:
 thiazolium, aminothiazolium and imidazolium iodobismuthates.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7050
_journal_page_last               7058
_journal_paper_doi               10.1039/c8dt00864g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Bi I4, C3 H5 N2 S'
_chemical_formula_sum            'C3 H5 Bi I4 N2 S'
_chemical_formula_weight         817.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_audit_update_record
;
2018-04-09 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5429(4)
_cell_length_b                   7.53048(19)
_cell_length_c                   19.1421(6)
_cell_measurement_reflns_used    17194
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.9170
_cell_measurement_theta_min      3.6100
_cell_volume                     2672.94(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -20.00  27.00   1.00    5.00    --  -13.24 -99.00-120.00   47
  2  \w    -87.00  18.00   1.00    5.00    --  -13.24 -77.00-180.00  105
  3  \w    -40.00  57.00   1.00    5.00    --  -13.24  57.00  90.00   97
  4  \w    -40.00  57.00   1.00    5.00    --  -13.24  57.00-180.00   97
  5  \w    -20.00  27.00   1.00    5.00    --  -13.24 -99.00 -90.00   47
  6  \w    -83.00  13.00   1.00    5.00    --  -13.24 -57.00 -60.00   96
  7  \w    -22.00  93.00   1.00    5.00    --   14.65  19.00  60.00  115
  8  \w     35.00 101.00   1.00    5.00    --   14.65 178.00 -30.00   66
  9  \w      2.00  27.00   1.00    5.00    --   14.65 -57.00 120.00   25
 10  \w     -9.00  18.00   1.00    5.00    --   14.65 -57.00  30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford DIffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0380218000
_diffrn_orient_matrix_UB_12      -0.0068131000
_diffrn_orient_matrix_UB_13      0.0030307000
_diffrn_orient_matrix_UB_21      0.0034394000
_diffrn_orient_matrix_UB_22      0.0115340000
_diffrn_orient_matrix_UB_23      -0.0366355000
_diffrn_orient_matrix_UB_31      0.0023162000
_diffrn_orient_matrix_UB_32      0.0931836000
_diffrn_orient_matrix_UB_33      0.0047929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.295
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43h (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.064
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             2784
_exptl_crystal_size_length       0.500
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.076
_exptl_crystal_size_rad          0.100
_refine_diff_density_max         3.179
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0217P)^2^+44.7064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             4210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00864g2.cif
_cod_data_source_block           nr16007_refinalized_fi
_cod_depositor_comments
'Adding full bibliography for 7046287--7046288.cif.'
_cod_database_code               7046288
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C3 H5 N2 S Bi I4'
_chemical_oxdiff_usercomment     '@ 120 K ANB'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N5 \\sim S1 \\sim N2 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
3.b Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_shelx_res_checksum              48768
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.198
_oxdiff_exptl_absorpt_empirical_full_min 0.528