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_7202623
_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), (Bi I6), 0.5(I3), 0.5(I H4 O2)'
_chemical_formula_sum            'C8 H30 Bi I8 N4 O'
_chemical_formula_weight         1422.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-07-13T23:58:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.92(3)
_cell_angle_beta                 87.39(3)
_cell_angle_gamma                85.29(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5276(17)
_cell_length_b                   10.405(2)
_cell_length_c                   17.504(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1513.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52561
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    13.994
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         8798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+3.8232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                5330
_reflns_number_total             8798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617178h.txt
_cod_data_source_block           2
_cod_original_cell_volume        1513.0(5)
_cod_database_code               7202623