Two-Dimensional Halide Perovskites Incorporating Straight Chain Symmetric Diammonium Ions, (NH<sub>3</sub>C <sub>m</sub>H<sub>2 m</sub>NH<sub>3</sub>)(CH<sub>3</sub>NH<sub>3</sub>) <sub>n-1</sub>Pb <sub>n</sub>I<sub>3 n+1</sub> ( m = 4-9; n = 1-4).
Li, Xiaotong; Hoffman, Justin; Ke, Weijun; Chen, Michelle; Tsai, Hsinhan; Nie, Wanyi; Mohite, Aditya D.; Kepenekian, Mikaël; Katan, Claudine; Even, Jacky; Wasielewski, Michael R.; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 140 (2018) 12226–12238; doi:10.1021/jacs.8b07712

data_4132980
_publ_section_title
;
 Two-Dimensional Halide Perovskites Incorporating Straight Chain Symmetric
 Diammonium Ions, (NH<sub>3</sub>C <sub>m</sub>H<sub>2
 m</sub>NH<sub>3</sub>)(CH<sub>3</sub>NH<sub>3</sub>) <sub>n-1</sub>Pb
 <sub>n</sub>I<sub>3 n+1</sub> ( m = 4-9; n = 1-4).
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12226
_journal_page_last               12238
_journal_paper_doi               10.1021/jacs.8b07712
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C9 H28 I7 N3 Pb2'
_chemical_formula_weight         1481.1
_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                 90.000(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.089(5)
_cell_length_b                   8.9053(18)
_cell_length_c                   8.9109(13)
_cell_measurement_reflns_used    5159
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.10
_cell_volume                     3022.5(9)
_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_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_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            14041
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.79
_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    18.275
_exptl_absorpt_correction_T_max  0.1417
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.2547
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.2692
_exptl_crystal_size_mid          0.1588
_exptl_crystal_size_min          0.0548
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.26
_refine_ls_abs_structure_details
'  3573 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.27(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.06
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    124
_refine_ls_number_parameters     122
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.0482
_refine_ls_shift/su_mean         0.0047
_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          0.1187
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                3549
_reflns_number_total             8490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja8b07712_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4132980