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_4127191
_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            'C7 H22 I7 N3 Pb2'
_chemical_formula_weight         1451
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2yc'
_symmetry_space_group_name_H-M   'I 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8581(11)
_cell_length_b                   8.8607(4)
_cell_length_c                   33.4749(5)
_cell_measurement_reflns_used    6574
_cell_measurement_temperature    250
_cell_measurement_theta_max      28.364
_cell_measurement_theta_min      2.434
_cell_volume                     2627.4(3)
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            11933
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    21.019
_exptl_absorpt_correction_T_max  0.75345
_exptl_absorpt_correction_T_min  0.54240
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.6681
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.23
_refine_ls_abs_structure_details
'  2038 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.500(12)
_refine_ls_extinction_coef       350(60)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.41
_refine_ls_goodness_of_fit_ref   2.29
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    98
_refine_ls_number_parameters     115
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0493
_refine_ls_shift/su_mean         0.0050
_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          0.0922
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3845
_reflns_number_total             4422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja8b00542_si_002.cif
_cod_data_source_block           3ampPb2I7
_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/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     Ic
_cod_original_sg_symbol_H-M      Ia
_cod_database_code               4127191