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_7202624
_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         '4(C8 H16 N O2), 2(I3), (Bi I6), (H3 O)'
_chemical_formula_sum            'C32 H67 Bi I12 N4 O9'
_chemical_formula_weight         2383.68
_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             2006-10-31T19:13:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.792(2)
_cell_length_b                   12.737(2)
_cell_length_c                   21.908(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3281.2(9)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0355
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24342
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    8.371
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.2
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+22.9584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3032
_reflns_number_total             3915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617178h.txt
_cod_data_source_block           1
_cod_database_code               7202624