Cation Engineering in Two-Dimensional Ruddlesden-Popper Lead Iodide Perovskites with Mixed Large A-Site Cations in the Cages.
Fu, Yongping; Jiang, Xinyi; Li, Xiaotong; Traore, Boubacar; Spanopoulos, Ioannis; Katan, Claudine; Even, Jacky; Kanatzidis, Mercouri G.; Harel, Elad; Journal of the American Chemical Society 142 (2020) 4008–4021; doi:10.1021/jacs.9b13587

data_4134199
_publ_section_title
;
 Cation Engineering in Two-Dimensional Ruddlesden-Popper Lead Iodide
 Perovskites with Mixed Large A-Site Cations in the Cages.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4008
_journal_page_last               4021
_journal_paper_doi               10.1021/jacs.9b13587
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C12 H40 I10 N4 Pb3'
_chemical_formula_weight         2131.1
_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                 90.073(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   52.169(6)
_cell_length_b                   8.9731(6)
_cell_length_c                   8.9417(11)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.23
_cell_volume                     4185.8(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  JANA2006
_computing_structure_solution    JANA2006
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'rotation 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  0.1024
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19596
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.56
_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    19.422
_exptl_absorpt_correction_T_max  0.0899
_exptl_absorpt_correction_T_min  0.0051
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.3817
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             3664
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_exptl_crystal_size_mid          0.1972
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_refine_diff_density_max         2.20
_refine_diff_density_min         -4.49
_refine_ls_abs_structure_details
'  3399 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.093(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.89
_refine_ls_goodness_of_fit_ref   4.59
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    174
_refine_ls_number_parameters     172
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.0283
_refine_ls_shift/su_mean         0.0032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                6324
_reflns_number_total             7176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b13587_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4134198--4134201.cif.
;
_cod_original_cell_volume        4185.8(7)
_cod_database_code               4134199