Hybrid Dion-Jacobson 2D Lead Iodide Perovskites.
Mao, Lingling; Ke, Weijun; Pedesseau, Laurent; Wu, Yilei; Katan, Claudine; Even, Jacky; Wasielewski, Michael R.; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.8b00542

data_4127190
_publ_section_title
;
 Hybrid Dion-Jacobson 2D Lead Iodide Perovskites.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.8b00542
_journal_year                    2018
_chemical_formula_sum            'C6 H16 I4 N2 Pb'
_chemical_formula_weight         831
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.306
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6732
_cell_length_b                   18.4268
_cell_length_c                   20.4522
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.02
_cell_volume                     3225.637
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_details      ' 144 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.086
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22233
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.02
_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    18.09
_exptl_absorpt_correction_T_max  0.6083
_exptl_absorpt_correction_T_min  0.1720
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.4224
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.1395
_exptl_crystal_size_mid          0.0211
_exptl_crystal_size_min          0.0124
_refine_diff_density_max         3.97
_refine_diff_density_min         -4.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.12
_refine_ls_goodness_of_fit_ref   2.43
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    142
_refine_ls_number_parameters     145
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.0365
_refine_ls_shift/su_mean         0.0024
_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          0.1622
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                2896
_reflns_number_total             5033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja8b00542_si_002.cif
_cod_data_source_block           3ampPbI4
_cod_depositor_comments
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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/rss-feeds/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_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C6 H16 I4 N2 Pb1'
_cod_database_code               4127190