Two-Dimensional Dion-Jacobson Hybrid Lead Iodide Perovskites with Aromatic Diammonium Cations.
Li, Xiaotong; Ke, Weijun; Traoré, Boubacar; Guo, Peijun; Hadar, Ido; Kepenekian, Mikaël; Even, Jacky; Katan, Claudine; Stoumpos, Constantinos C.; Schaller, Richard D.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 141 (2019) 12880–12890; doi:10.1021/jacs.9b06398

data_4127721
_publ_section_title
;
 Two-Dimensional Dion-Jacobson Hybrid Lead Iodide Perovskites with
 Aromatic Diammonium Cations.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12880
_journal_page_last               12890
_journal_paper_doi               10.1021/jacs.9b06398
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C6 H10 I4 N2 Pb'
_chemical_formula_weight         825
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.103(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1223(13)
_cell_length_b                   8.7787(12)
_cell_length_c                   19.830(4)
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.03
_cell_volume                     1588.0(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  JANA2006
_computing_structure_solution    JANA2006
_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  0.1152
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14593
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.05
_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    18.371
_exptl_absorpt_correction_T_max  0.6801
_exptl_absorpt_correction_T_min  0.0074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.4506
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.8209
_exptl_crystal_size_mid          0.1408
_exptl_crystal_size_min          0.0099
_refine_diff_density_max         3.69
_refine_diff_density_min         -5.34
_refine_ls_abs_structure_details
'  2612 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    7.17
_refine_ls_goodness_of_fit_ref   6.19
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    96
_refine_ls_number_parameters     142
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.1219
_refine_ls_shift/su_max          0.0499
_refine_ls_shift/su_mean         0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3963
_reflns_number_total             5481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b06398_si_002.cif
_cod_data_source_block           3AMPYPbI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C6 H10 I4 N2 Pb1'
_cod_database_code               4127721