Dark Self-Healing-Mediated Negative Photoconductivity of a Lead-Free Cs<sub>3</sub>Bi<sub>2</sub>Cl<sub>9</sub> Perovskite Single Crystal.
Tailor, Naveen Kumar; Maity, Partha; Saidaminov, Makhsud I.; Pradhan, Narayan; Satapathi, Soumitra; The journal of physical chemistry letters 12 (2021) 2286–2292; doi:10.1021/acs.jpclett.1c00057

data_8000483
_publ_section_title
;
 Dark Self-Healing-Mediated Negative Photoconductivity of a Lead-Free
 Cs<sub>3</sub>Bi<sub>2</sub>Cl<sub>9</sub> Perovskite Single Crystal.
;
_journal_issue                   9
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              2286
_journal_page_last               2292
_journal_paper_doi               10.1021/acs.jpclett.1c00057
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         '0.06(Bi8 Cl36 Cs12)'
_chemical_formula_sum            'Bi Cl Cs'
_chemical_formula_weight         377.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            18
_cell_length_a                   18.589(4)
_cell_length_b                   7.6364(16)
_cell_length_c                   13.203(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.67
_cell_volume                     1874.2(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.964
_diffrn_reflns_theta_min         1.892
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    51.339
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2252
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1627 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.3018.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    6.018
_exptl_crystal_F_000             2790
_refine_diff_density_max         5.558
_refine_diff_density_min         -5.721
_refine_diff_density_rms         0.724
_refine_ls_extinction_coef       0.00019(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1251P)^2^+240.3904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.2755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2218
_reflns_number_total             2971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c00057_si_002.cif
_cod_data_source_block           ups3329physics_slowcool2_0ma
_cod_depositor_comments          'Adding full bibliography for 8000483.cif.'
_cod_original_cell_volume        1874.3(7)
_cod_database_code               8000483
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
;
_shelx_res_checksum              13902
_shelx_hkl_checksum              54781
_olex2_submission_special_instructions 'No special instructions were received'