From 2D to 1D Electronic Dimensionality in Halide Perovskites with Stepped and Flat Layers Using Propylammonium as a Spacer.
Hoffman, Justin M.; Che, Xiaoyang; Sidhik, Siraj; Li, Xiaotong; Hadar, Ido; Blancon, Jean-Christophe; Yamaguchi, Hisato; Kepenekian, Mikaël; Katan, Claudine; Even, Jacky; Stoumpos, Constantinos C.; Mohite, Aditya D.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 141 (2019) 10661–10676; doi:10.1021/jacs.9b02846

data_4127648
_publ_section_title
;
 From 2D to 1D Electronic Dimensionality in Halide Perovskites with
 Stepped and Flat Layers Using Propylammonium as a Spacer.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10661
_journal_page_last               10676
_journal_paper_doi               10.1021/jacs.9b02846
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C9 H30 I7 N3 Pb2'
_chemical_formula_weight         1483.1
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.79150(10)
_cell_length_b                   15.3917(3)
_cell_length_c                   22.3423(4)
_cell_measurement_reflns_used    4406
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      1.61
_cell_volume                     3023.27(9)
_diffrn_ambient_temperature      293
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73278
_diffrn_reflns_theta_full        23.4
_diffrn_reflns_theta_max         23.4
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    18.27
_exptl_absorpt_correction_T_max  0.7414
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.2583
_exptl_crystal_description       needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details
'  1886 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.19
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     121
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     15
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_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.0366
_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          0.0546
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                3503
_reflns_number_total             4406
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja9b02846_si_002.cif
_cod_data_source_block           I
_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_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_database_code               4127648