Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]
Kotov, Vitalii Yu.; Buikin, Pert A.; Ilyukhin, Andrey B.; Korlyukov, Alexander A.; Dorovatovskii, Pavel V.; New Journal of Chemistry 45 (2021) 18349–18357; doi:10.1039/D1NJ02390J

data_7060959
_publ_section_title
;
 Synthesis and first-principles study of structural, electronic and
 optical properties of tetragonal hybrid halobismuthathes
 [Py2(XK)]2[Bi2Br10&#x2212;xIx]
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18349
_journal_page_last               18357
_journal_paper_doi               10.1039/D1NJ02390J
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         '3(C13 H13 I N), Bi I6'
_chemical_formula_sum            'C39 H39 Bi I9 N3'
_chemical_formula_weight         1900.81
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-12-20T13:29:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-02-22 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                100.32(3)
_cell_angle_beta                 90.33(3)
_cell_angle_gamma                113.41(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6600(19)
_cell_length_b                   11.240(2)
_cell_length_c                   12.280(2)
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      3.8
_cell_volume                     1199.4(5)
_computing_cell_refinement       iMosflm
_computing_data_collection       Automar
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'MAR CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79312
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30176
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        28.416
_diffrn_reflns_theta_max         30.951
_diffrn_reflns_theta_min         2.573
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.733
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_description       prizm
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.210(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                10272
_reflns_number_total             10417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02390j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7060957--7060960.cif.'
_cod_database_code               7060959
_shelx_res_checksum              66807