Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites.
Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 140 (2018) 5728–5742; doi:10.1021/jacs.8b01034

data_4132048
_publ_section_title
;
 Unraveling the Chemical Nature of the 3D &quot;Hollow&quot; Hybrid Halide
 Perovskites.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5728
_journal_page_last               5742
_journal_paper_doi               10.1021/jacs.8b01034
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
(H2NCHNH2)0.61(H3NCH2CH2NH3)0.39(Pb)0.727(I)2.844
_chemical_formula_sum            'C H5 I3 N2 Pb0.743'
_chemical_formula_weight         579.7
_chemical_name_common
'39% ethylenediamonium formamidinium lead iodide'
_space_group_IT_number           100
_space_group_name_Hall           'P 4 -2ab'
_space_group_name_H-M_alt        'P 4 b m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      100
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0452(8)
_cell_length_b                   9.0452(8)
_cell_length_c                   6.4036(11)
_cell_measurement_reflns_used    1604
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      3.18
_cell_volume                     523.91(11)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4394
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         3.18
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             1.20
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    20.757
_exptl_absorpt_correction_T_max  0.2492
_exptl_absorpt_correction_T_min  0.1434
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.6748
_exptl_crystal_description       'Red octahedron'
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.0567
_exptl_crystal_size_mid          0.0403
_exptl_crystal_size_min          0.0323
_refine_diff_density_max         2.12
_refine_diff_density_min         -2.24
_refine_ls_abs_structure_details
'  379 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.54(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.65
_refine_ls_goodness_of_fit_ref   3.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    10
_refine_ls_number_parameters     20
_refine_ls_number_reflns         1105
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.0434
_refine_ls_shift/su_mean         0.0071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                904
_reflns_number_total             1105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja8b01034_si_002.cif
_cod_data_source_block           39%_EN_FAPbI3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Integration' was
changed to 'integration' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'P 4;-2ab'
_cod_original_formula_sum        'C1 H5 I3 N2 Pb0.743'
_cod_database_code               4132048