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_7060958
_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_formula_moiety         'C18 H18 N2, 2(I3)'
_chemical_formula_sum            'C18 H18 I6 N2'
_chemical_formula_weight         1023.74
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2018-11-14T00:04:14-00:00
_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                90
_cell_angle_beta                 94.1760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3297(2)
_cell_length_b                   8.3343(2)
_cell_length_c                   16.1878(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.19
_cell_volume                     1255.37(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17611
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.9
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.201
_diffrn_reflns_theta_min         3.282
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.43
_exptl_absorpt_correction_T_max  0.2693
_exptl_absorpt_correction_T_min  0.1769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0506
_reflns_Friedel_coverage         0
_reflns_number_gt                4084
_reflns_number_total             4328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02390j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7060957--7060960.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060958
_shelx_res_checksum              28649