Post-synthetic halide conversion and selective halogen capture in hybrid perovskites
Solis-Ibarra, D.; Smith, I. C.; Karunadasa, H. I.; Chem. Sci. 6 (2015) 4054–; doi:10.1039/C5SC01135C

data_1519438
_publ_section_title
;
 Post-synthetic halide conversion and selective halogen capture in hybrid
 perovskites
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4054
_journal_paper_doi               10.1039/C5SC01135C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C8 H20 Br8 N2 Pb'
_chemical_formula_weight         990.73
_chemical_name_common            DS157
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.611(4)
_cell_angle_beta                 95.889(4)
_cell_angle_gamma                90.377(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9735(9)
_cell_length_b                   8.3877(10)
_cell_length_c                   16.775(2)
_cell_measurement_reflns_used    8449
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      26.1025
_cell_measurement_theta_min      2.4531
_cell_volume                     1110.5(2)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v3.0.28'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19723
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    21.980
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0526P)^2^+9.2217P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3141
_reflns_number_total             4067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01135c3.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1519436--1519438.cif.'
_cod_database_code               1519438