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_4127641
_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            'C42 H100 I32 N14 O Pb9'
_chemical_formula_weight         6743
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.372(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   45.276(2)
_cell_length_b                   8.8555(3)
_cell_length_c                   19.1635(10)
_cell_measurement_reflns_used    12755
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      1.79
_cell_volume                     7053.0(6)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_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  0.0892
_diffrn_reflns_av_unetI/netI     0.081
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34061
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    17.731
_exptl_absorpt_correction_T_max  0.1712
_exptl_absorpt_correction_T_min  0.0405
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.1751
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             5738
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.018
_refine_diff_density_max         5.98
_refine_diff_density_min         -4.04
_refine_ls_abs_structure_details
' 5931 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.494(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.38
_refine_ls_goodness_of_fit_ref   2.47
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    284
_refine_ls_number_parameters     296
_refine_ls_number_reflns         12755
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.1796
_refine_ls_shift/su_mean         0.0065
_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          0.1591
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                5859
_reflns_number_total             12755
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja9b02846_si_008.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_cell_volume        7053.1(6)
_cod_original_formula_sum        'C42 H100 I32 N14 O1 Pb9'
_cod_database_code               4127641