Kinetically Stable Single Crystals of Perovskite-Phase CsPbI<sub>3</sub>.
Straus, Daniel B.; Guo, Shu; Cava, Robert J.; Journal of the American Chemical Society 141 (2019) 11435–11439; doi:10.1021/jacs.9b06055

data_4127358
_publ_section_title
;
 Kinetically Stable Single Crystals of Perovskite-Phase CsPbI<sub>3</sub>.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11435
_journal_page_last               11439
_journal_paper_doi               10.1021/jacs.9b06055
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '0.13(Cs8 I24 Pb8)'
_chemical_formula_sum            'Cs I3 Pb'
_chemical_formula_weight         720.80
_chemical_name_systematic        'Cesium lead triiodoplumbate'
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-28
_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            4
_cell_length_a                   10.4500(5)
_cell_length_b                   4.7965(2)
_cell_length_c                   17.7602(8)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     890.20(7)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         3.010
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.282
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1383 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.6529. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.378
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+0.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0313
_refine_ls_wR_factor_ref         0.0330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1004
_reflns_number_total             1145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06055_si_002.cif
_cod_data_source_block           output
_cod_database_code               4127358
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.602
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2019-05-16
_olex2_date_sample_submission    2019-05-16
_olex2_submission_special_instructions 'No special instructions were received'