Crystal structure, spectroscopic measurement, optical properties, thermal studies and biological activities of a new hybrid material containing iodide anions of bismuth(iii)
Ben Ali, Saida; Feki, Amal; Ferretti, Valeria; Nasri, Moncef; Belhouchet, Mohamed; RSC Advances 10 (2020) 35174–35184; doi:10.1039/D0RA05646D

data_7241305
_publ_section_title
;
 Crystal structure, spectroscopic measurement, optical properties, thermal
 studies and biological activities of a new hybrid material containing
 iodide anions of bismuth(iii)
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              35174
_journal_page_last               35184
_journal_paper_doi               10.1039/D0RA05646D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C24 H36 Bi4 I16 N4 O8 S2'
_chemical_formula_weight         3439.01
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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-97
_audit_update_record
;
2019-04-12 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.880(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0453(14)
_cell_length_b                   20.437(2)
_cell_length_c                   13.1306(16)
_cell_measurement_reflns_used    48812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2
_cell_volume                     3209.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48812
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    18.733
_exptl_absorpt_correction_T_max  0.034
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SASDABS v2.10 BRUKER 2001'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         7.224
_refine_diff_density_min         -2.722
_refine_diff_density_rms         0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         8017
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+40.8556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                7328
_reflns_number_total             8017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra05646d1.cif
_cod_data_source_block           Saida
_cod_original_cell_volume        3209.1(7)
_cod_database_code               7241305