Bismuth/Silver-Based Two-Dimensional Iodide Double and One-Dimensional Bi Perovskites: Interplay between Structural and Electronic Dimensions
Li, Xiaotong; Traoré, Boubacar; Kepenekian, Mikaël; Li, Linda; Stoumpos, Constantinos C.; Guo, Peijun; Even, Jacky; Katan, Claudine; Kanatzidis, Mercouri G.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01952

data_4004022
_publ_section_title
;
 Bismuth/Silver-Based Two-Dimensional Iodide Double and One-Dimensional Bi
 Perovskites: Interplay between Structural and Electronic Dimensions
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01952
_journal_year                    2021
_chemical_formula_sum            'C6 H16 Bi I5 N2'
_chemical_formula_weight         959.7
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.740(3)
_cell_length_b                   8.9285(18)
_cell_length_c                   16.404(3)
_cell_measurement_reflns_used    18001
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      1.60
_cell_volume                     1865.9(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  JANA2006
_computing_structure_solution    JANA2006
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18001
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.6
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    17.699
_exptl_absorpt_correction_T_max  0.2509
_exptl_absorpt_correction_T_min  0.0197
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.4161
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.3219
_exptl_crystal_size_mid          0.2447
_exptl_crystal_size_min          0.0588
_refine_diff_density_max         1.82
_refine_diff_density_min         -2.08
_refine_ls_abs_structure_details
'  3137 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.23(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.04
_refine_ls_goodness_of_fit_ref   2.48
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    213
_refine_ls_number_parameters     171
_refine_ls_number_reflns         6742
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.0492
_refine_ls_shift/su_mean         0.0043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                4406
_reflns_number_total             6742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm1c01952_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 
;
_cod_original_cell_volume        1866.1(7)
_cod_original_formula_sum        'C6 H16 Bi1 I5 N2'
_cod_database_code               4004022