New Type of 2D Perovskites with Alternating Cations in the Interlayer Space, (C(NH<sub>2</sub>)<sub>3</sub>)(CH<sub>3</sub>NH<sub>3</sub>)<sub>n</sub>Pb<sub>n</sub>I<sub>3n+1</sub>: Structure, Properties, and Photovoltaic Performance.
Soe, Chan Myae Myae; Stoumpos, Constantinos C.; Kepenekian, Mikaël; Traoré, Boubacar; Tsai, Hsinhan; Nie, Wanyi; Wang, Binghao; Katan, Claudine; Seshadri, Ram; Mohite, Aditya D.; Even, Jacky; Marks, Tobin J.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 139 (2017) 16297–16309; doi:10.1021/jacs.7b09096

data_4131707
_publ_section_title
;
 New Type of 2D Perovskites with Alternating Cations in the Interlayer
 Space,
 (C(NH<sub>2</sub>)<sub>3</sub>)(CH<sub>3</sub>NH<sub>3</sub>)<sub>n</sub>Pb<sub>n</sub>I<sub>3n+1</sub>:
 Structure, Properties, and Photovoltaic Performance.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16297
_journal_page_last               16309
_journal_paper_doi               10.1021/jacs.7b09096
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         GAMAPbI4
_chemical_formula_sum            'C2 H12 I4 N4 Pb'
_chemical_formula_weight         807
_chemical_name_common            'Guanidinium Methylammonium Lead Iodide'
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4286(6)
_cell_length_b                   12.4577(9)
_cell_length_c                   18.8258(13)
_cell_measurement_reflns_used    3756
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      3.27
_cell_volume                     1507.7(2)
_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    Superflip
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.1277
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7172
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.27
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.20
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    19.349
_exptl_absorpt_correction_T_max  0.5297
_exptl_absorpt_correction_T_min  0.1725
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.5551
_exptl_crystal_description       'Rectangular needle'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.1111
_exptl_crystal_size_mid          0.0225
_exptl_crystal_size_min          0.0167
_refine_diff_density_max         1.84
_refine_diff_density_min         -2.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.60
_refine_ls_goodness_of_fit_ref   3.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    39
_refine_ls_number_parameters     28
_refine_ls_number_reflns         784
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.0298
_refine_ls_shift/su_mean         0.0023
_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          0.1356
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                615
_reflns_number_total             784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja7b09096_si_001.cif
_cod_data_source_block           GAMAPbI4
_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.

data item '_exptl_absorpt_correction_type' value 'Integration' was
changed to 'integration' 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_Hall     '-I -2x;-2yb;-2zb'
_cod_original_formula_sum        'C2 H12 I4 N4 Pb1'
_cod_database_code               4131707