Halogen Bonds Regulating Structures and Optical Properties of Hybrid Iodobismuthate Perovskites
Li, Ao; Wu, Mengling; Zhang, Junle; Song, Fahui; Pan, Fangfang; Dalton Transactions  (2023) –; doi:10.1039/D3DT00210A

data_7712609
_publ_section_title
;
 Halogen Bonds Regulating Structures and Optical Properties of Hybrid
 Iodobismuthate Perovskites
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00210A
_journal_year                    2023
_chemical_formula_moiety         'Bi2 I8, 2(C6 H7 I N), 0.5(C H4 O)'
_chemical_formula_sum            'C12.5 H16 Bi2 I10 N2 O0.5'
_chemical_formula_weight         1889.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-01-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2023-01-05 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                70.549(3)
_cell_angle_beta                 81.104(3)
_cell_angle_gamma                88.664(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7329(16)
_cell_length_b                   10.364(2)
_cell_length_c                   11.706(2)
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.656
_cell_measurement_theta_min      2.289
_cell_volume                     873.6(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9836
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.369
_diffrn_reflns_theta_min         1.868
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.900
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.5958.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'orangish brown'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.591
_exptl_crystal_description       needle
_exptl_crystal_F_000             805
_exptl_crystal_preparation       thermochromism
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0546P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4266
_reflns_number_total             5648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00210a2.cif
_cod_data_source_block           bii4_ipyme
_cod_original_formula_sum        'C12.50 H16 Bi2 I10 N2 O0.50'
_cod_database_code               7712609
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.313
_shelx_estimated_absorpt_t_min   0.132
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: O1(0.25) H1(0.25) C7(0.25) H7A(0.25) H7B(0.25) H7C(0.25)
4.a Riding coordinates:
 O1(H1), C7(H7A,H7B,H7C)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              11848
_olex2_submission_special_instructions 'No special instructions were received'