A lead-free bismuth iodide organic-inorganic ferroelectric semiconductor.
Liu, Yu-Hua; Peng, Hang; Liao, Wei-Qiang; Chemical communications (Cambridge, England) 57 (2021) 647–650; doi:10.1039/d0cc07443h

data_7127578
_publ_section_title
;
 A lead-free bismuth iodide organic-inorganic ferroelectric semiconductor.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              647
_journal_page_last               650
_journal_paper_doi               10.1039/d0cc07443h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '3(Bi I5), 3(C4 H14 N2)'
_chemical_formula_sum            'C12 H42 Bi3 I15 N6'
_chemical_formula_weight         2800.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-09 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_min      2.2523
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.495
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    19.327
_exptl_absorpt_correction_T_max  0.003
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    3.630
_exptl_crystal_description       Block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.261
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.161(5)
_refine_ls_extinction_coef       0.002030(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         11302
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0077P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8972
_reflns_number_total             11302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07443h2.cif
_cod_data_source_block           P21
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127578--7127579.cif.
;
_cod_original_cell_volume        2562.4(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7127578
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.066
_shelx_estimated_absorpt_t_max   0.068
_shelx_res_checksum              74864
_shelx_hkl_checksum              35302