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_4127644
_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            'C24 H80 I18 N8 Pb5'
_chemical_formula_weight         3801.2
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.4517(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1035(5)
_cell_length_b                   8.7980(2)
_cell_length_c                   38.1538(8)
_cell_measurement_reflns_used    14606
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      0.85
_cell_volume                     8066.6(3)
_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  0.0604
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            350387
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    17.312
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.13
_exptl_crystal_description       needle
_exptl_crystal_F_000             6572
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.70
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.10
_refine_ls_goodness_of_fit_ref   2.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    339
_refine_ls_number_parameters     315
_refine_ls_number_reflns         14606
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0325
_refine_ls_shift/su_mean         0.0017
_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          0.1092
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                11811
_reflns_number_total             14606
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja9b02846_si_003.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_database_code               4127644