Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double Perovskite for Visible-Light Absorption.
Slavney, Adam H.; Leppert, Linn; Bartesaghi, Davide; Gold-Parker, Aryeh; Toney, Michael F.; Savenije, Tom J.; Neaton, Jeffrey B.; Karunadasa, Hemamala I.; Journal of the American Chemical Society 139 (2017) 5015–5018; doi:10.1021/jacs.7b01629

data_4131244
_publ_section_title
;
 Defect-Induced Band-Edge Reconstruction of a Bismuth-Halide Double
 Perovskite for Visible-Light Absorption.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5015
_journal_page_last               5018
_journal_paper_doi               10.1021/jacs.7b01629
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '0.5(Ag2 Bi2 Br12 Cs4)'
_chemical_formula_sum            'Ag Bi Br6 Cs2'
_chemical_formula_weight         1062.13
_chemical_name_systematic        'Dicesium Silver Bismuth Hexabromide'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2322(5)
_cell_length_b                   11.2322(5)
_cell_length_c                   11.2322(5)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      3.045
_cell_volume                     1417.08(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100 Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0072
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         25.421
_diffrn_reflns_theta_min         3.044
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.837
_exptl_absorpt_correction_T_max  0.4289
_exptl_absorpt_correction_T_min  0.3181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.7417.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.978
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1800
_exptl_crystal_recrystallization_method
;
Crystallized by slow cooling an HBr solution containing stochiometric 
BiBr3, AgBr, and CsBr and ca. 0.1 eq. TlBr.
;
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00033(3)
_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   1.507
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.507
_refine_ls_R_factor_all          0.0109
_refine_ls_R_factor_gt           0.0109
_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^)+(0.0112P)^2^+0.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0224
_refine_ls_wR_factor_ref         0.0224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                103
_reflns_number_total             103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01629_si_002.cif
_cod_data_source_block           t1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1417.08(19)
_cod_database_code               4131244
_shelx_shelxl_version_number     2014/7