High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.
Jaffe, Adam; Lin, Yu; Beavers, Christine M.; Voss, Johannes; Mao, Wendy L.; Karunadasa, Hemamala I.; ACS central science 2 (2016) 201–209; doi:10.1021/acscentsci.6b00055

data_4516752
_publ_section_title
;
 High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid
 Perovskites and Pressure Effects on their Electronic and Optical
 Properties.
;
_journal_issue                   4
_journal_name_full               'ACS central science'
_journal_page_first              201
_journal_page_last               209
_journal_paper_doi               10.1021/acscentsci.6b00055
_journal_volume                  2
_journal_year                    2016
_chemical_formula_sum            'C H6 I3 N Pb'
_chemical_formula_weight         619.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4984(7)
_cell_length_b                   12.5181(7)
_cell_length_c                   12.6012(8)
_cell_measurement_reflns_used    3332
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      3.15
_cell_volume                     1971.5(2)
_computing_cell_refinement       'SAINT V8.34A(Bruker, 2013)'
_computing_data_collection       'Apex2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
     	SHELXTL 5.1, XP (Sheldrick, 1994)
	ShelXle Rev 699 (Hubschle, 2011)
;
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7622
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         35.039
_diffrn_reflns_theta_min         2.727
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    26.187
_exptl_absorpt_correction_T_max  0.4371
_exptl_absorpt_correction_T_min  0.2919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.177
_exptl_crystal_description       'rhombic dodecahedron'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.255
_refine_diff_density_min         -5.657
_refine_diff_density_rms         0.498
_refine_ls_extinction_coef       0.00025(5)
_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   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         1326
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0724P)^2^+241.6893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                962
_reflns_number_total             1326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc6b00055_si_003.cif
_cod_data_source_block           MAPbI3_RT
_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_database_code               4516752
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.354
_shelx_estimated_absorpt_t_max   0.354
_shelx_res_checksum              64130
_shelx_hkl_checksum              86203