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_4131246
_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         'Bi1 Br6 Tl1, 2(C N H6)'
_chemical_formula_sum            'C2 H12 Bi Br6 N2 Tl'
_chemical_formula_weight         956.95
_chemical_name_systematic
'Bis(methylammonium) Thallium(I) 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             2016-09-13
_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                   11.9173(10)
_cell_length_b                   11.9173(10)
_cell_length_c                   11.9173(10)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.208
_cell_measurement_theta_min      2.961
_cell_volume                     1692.5(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'PHOTON 100 Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0132
_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       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.208
_diffrn_reflns_theta_max         25.208
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.023
_exptl_absorpt_correction_T_max  0.4287
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1244 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.6732.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.755
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method
;
Soaking of finely divided TlBr in an HBr solution of BiBr3 and (MA)Br
;
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.329
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.00107(16)
_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   1.219
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         110
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      12.154
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0310P)^2^+124.5127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                100
_reflns_number_total             110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01629_si_004.cif
_cod_data_source_block           g1_fm-3m_0p83_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        1692.5(4)
_cod_original_formula_sum        'C2 H12 Bi Br6 N2 Tl '
_cod_database_code               4131246
_shelx_estimated_absorpt_t_max   0.281
_shelx_estimated_absorpt_t_min   0.281
_shelx_shelxl_version_number     2014/7