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_4127642
_publ_section_title
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 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 H38 I13 N5 Pb4'
_chemical_formula_weight         2695
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.947(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   62.405(5)
_cell_length_b                   8.9358(7)
_cell_length_c                   8.8712(6)
_cell_measurement_reflns_used    19790
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      1.96
_cell_volume                     4940.4(6)
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  0
_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  0.1462
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_limit_h_max       85
_diffrn_reflns_limit_h_min       -85
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19790
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.96
_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    21.724
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.0776
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.6233
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.012
_refine_diff_density_max         8.26
_refine_diff_density_min         -5.97
_refine_ls_abs_structure_details
'  3542 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.37(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.44
_refine_ls_goodness_of_fit_ref   2.62
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    163
_refine_ls_number_parameters     203
_refine_ls_number_reflns         7973
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2447
_refine_ls_R_factor_gt           0.1161
_refine_ls_shift/su_max          0.6151
_refine_ls_shift/su_mean         0.0290
_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          0.2277
_refine_ls_wR_factor_ref         0.2460
_reflns_number_gt                2494
_reflns_number_total             7973
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja9b02846_si_010.cif
_cod_data_source_block           I
_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/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               4127642