Influence of Crystal Structure and Composition on Optical and Electronic Properties of Pyridinium-based Bismuth Iodide Complexes
Abdi, Gisya; Gryl, Marlena; Sławek, Andrzej; Kowalewska, Ewelina; Mazur, Tomasz; Podborska, Agnieszka; Mech, Krzysztof; Zawal, Piotr; Pritam, Anurag; Kmita, Angelika; Alluhaibi, Lulu; Maximenko, Alexey; Chakkooth, Vijayakumar; Szacilowski, Konrad; Dalton Transactions  (2023) –; doi:10.1039/D3DT02910G

data_7714048
_publ_section_title
;
 Influence of Crystal Structure and Composition on Optical and Electronic
 Properties of Pyridinium-based Bismuth Iodide Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02910G
_journal_year                    2023
_chemical_formula_moiety         'Bi2 I10, 4(C7 H11 N2)'
_chemical_formula_sum            'C28 H44 Bi2 I10 N8'
_chemical_formula_weight         2179.67
_chemical_name_systematic        '4(N,N-dimethylamino)pyridinium iodobismuthate'
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9971(6)
_cell_length_b                   20.3282(7)
_cell_length_c                   13.9362(4)
_cell_measurement_reflns_used    73204
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      33.6490
_cell_measurement_theta_min      2.1130
_cell_volume                     5098.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Mercury, (Macrae, 2020)'
_computing_publication_material  'WinGX, (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT, (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            188105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.495
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.147
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.000061(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         9690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+12.5139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7777
_reflns_number_total             9690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02910g2.cif
_cod_data_source_block           4dmapyBiI3
_cod_database_code               7714048
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.181
_shelx_estimated_absorpt_t_max   0.697
_oxdiff_exptl_absorpt_empirical_full_min 0.441
_oxdiff_exptl_absorpt_empirical_full_max 8.537
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              94768