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_4132057
_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         (CH3NH3)0.71(H3NCH2CH2NH3)0.29(Pb)0.797(I)2.884
_chemical_formula_sum            'C H6 I3 N Pb0.847'
_chemical_formula_weight         588.3
_chemical_name_common
'29% ethylenediamonium methylamonium lead iodide'
_space_group_IT_number           99
_space_group_name_Hall           'P 4 -2'
_space_group_name_H-M_alt        'P 4 m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.3361(17)
_cell_length_b                   6.3361(17)
_cell_length_c                   6.329(2)
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      3.10
_cell_volume                     254.09(13)
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0731
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2493
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.22
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    23.107
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.8444
_exptl_crystal_description       'black octahedron'
_exptl_crystal_F_000             247
_exptl_crystal_size_max          0.0097
_exptl_crystal_size_mid          0.0071
_exptl_crystal_size_min          0.0063
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.76
_refine_ls_abs_structure_details
'  209 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.44(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.12
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    26
_refine_ls_number_parameters     16
_refine_ls_number_reflns         455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0416
_refine_ls_shift/su_mean         0.0053
_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          0.1022
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                308
_reflns_number_total             455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja8b01034_si_004.cif
_cod_data_source_block           29%_EN_MAPbI3
_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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'P 4;-2'
_cod_original_formula_sum        'C1 H6 I3 N1 Pb0.847'
_cod_database_code               4132057