Exploration of two-dimensional perovskites incorporating methylammonium for high performance solar cells
Jung, Mi-Hee; CrystEngComm 23 (2021) 1181–1200; doi:10.1039/D0CE01469A

data_7241921
_publ_section_title
;
 Exploration of two-dimensional perovskites incorporating methylammonium
 for high performance solar cells
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1181
_journal_page_last               1200
_journal_paper_doi               10.1039/D0CE01469A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C2 H8 I3 N Pb'
_chemical_formula_weight         633.98
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_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-11-16 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
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_cell_volume                     1080.1(4)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1475
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_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_source                   'PLSII 2D bending magnet'
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.899
_exptl_crystal_description       plate
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.252
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+1.6134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1872
_reflns_number_total             2070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01469a2.cif
_cod_data_source_block           EAPbI3_1_a
_cod_depositor_comments
'Adding full bibliography for 7241916--7241921.cif.'
_cod_database_code               7241921
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              23676