Polymeric iodobismuthates {[Bi3I10]} and {[BiI4]} with N-heterocyclic cations: promising perovskite-like photoactive materials for electronic devices
Usoltsev, Andrey N.; Elshobaki, Moneim; Adonin, Sergey A.; Frolova, Lyubov A.; Derzhavskaya, Tatiyana; Abramov, Pavel A.; Anokhin, Denis V.; Korolkov, Ilya V.; Luchkin, Sergey Yu.; Dremova, Nadezhda N.; Stevenson, Keith J.; Sokolov, Maxim N.; Fedin, Vladimir P.; Troshin, Pavel A.; Journal of Materials Chemistry A 7 (2019) 5957–; doi:10.1039/C8TA09204D

data_7237237
_publ_section_title
;
 Polymeric iodobismuthates {[Bi3I10]} and {[BiI4]} with N-heterocyclic
 cations: promising perovskite-like photoactive materials for electronic
 devices
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5957
_journal_paper_doi               10.1039/C8TA09204D
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C23 H33 Bi2 I9 N4'
_chemical_formula_weight         1925.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-03 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4361(4)
_cell_length_b                   22.9617(9)
_cell_length_c                   11.2234(3)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.0460
_cell_measurement_theta_min      3.8100
_cell_volume                     4235.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14012
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.557
_diffrn_reflns_theta_min         3.452
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.020
_exptl_crystal_description       prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.289
_refine_diff_density_min         -4.153
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0336P)^2^+18.9353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4248
_reflns_number_total             5268
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8ta09204d2.cif
_cod_data_source_block           AU113b_a
_cod_database_code               7237237
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.155
_shelx_estimated_absorpt_t_max   0.523
_shelx_res_checksum              1392
_shelx_hkl_checksum              2758