Type structure, which is composed of organic diammonium, triiodide and hexaiodobismuthate, varies according to different structures of incorporated cations
Wenhua Bi; Nicolas Louvain; Nicolas Mercier; Jerôme Luc; Bouchta Sahraoui; CrystEngComm 9 (2007) 298–; doi:10.1039/b617178h

data_7202621
_publ_section_title
;
 Type structure, which is composed of organic diammonium, triiodide and
 hexaiodobismuthate, varies according to different structures of
 incorporated cations
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              298
_journal_paper_doi               10.1039/b617178h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '2(C4 H14 N2 S2),(Bi I6), I3'
_chemical_formula_sum            'C8 H28 Bi I9 N4 S4'
_chemical_formula_weight         1659.66
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2006-07-13T23:20:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.954(2)
_cell_length_b                   12.521(2)
_cell_length_c                   11.888(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1770.6(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25214
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    13.068
_exptl_absorpt_correction_T_max  0.5915
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+7.0786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1654
_reflns_number_total             2122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617178h.txt
_cod_data_source_block           3
_cod_original_cell_volume        1770.5(5)
_cod_database_code               7202621