Low-dimensional bismuth(III) iodide hybrid material with high activity for the fast removal of rhodamine B
Chen, Wei-Jun; Chu, Kai-Bin; Song, Jun-Ling; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618016030

data_2021388
_publ_section_title
;
 Low-dimensional bismuth(III) iodide hybrid material with high activity
 for the fast removal of rhodamine B
;
_journal_coeditor_code           FN3280
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618016030
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C6 H11 N2)4 [Bi4 I16]'
_chemical_formula_moiety         '4(C6 H11 N2 +), Bi4 I16 4-'
_chemical_formula_sum            'C24 H44 Bi4 I16 N8'
_chemical_formula_weight         3310.99
_chemical_name_systematic
;
Tetrakis(3,4,5-trimethylimidazolium)
di-\m~3~-iodido-tetra-\m~2~-iodido-decaiodidotetrabismuth(III)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.701(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1008(8)
_cell_length_b                   13.2084(8)
_cell_length_c                   19.3147(12)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      3.03
_cell_volume                     3342.0(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
APEX2 (Bruker, 2015)
;
_computing_molecular_graphics
;
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77016
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_min         3.028
_exptl_absorpt_coefficient_mu    17.914
_exptl_absorpt_correction_T_max  0.4678
_exptl_absorpt_correction_T_min  0.2674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.228
_refine_ls_extinction_coef       0.00055(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0206P)^2^+21.5758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                6286
_reflns_number_total             7377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3280sup1.cif
_cod_data_source_block           I
_cod_database_code               2021388
_cod_database_fobs_code          2021388
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.468
_shelx_hkl_checksum              16054
_shelx_res_checksum              98362