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_7241920
_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            'C8 H24 I4 N2 Pb'
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_space_group_name_Hall           '-P 2ac 2ab'
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_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_measurement_temperature    298(2)
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0522
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_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_limit_l_max       38
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_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    13.715
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.720
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.098
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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_R_factor_all          0.0811
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+0.5256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
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_reflns_number_gt                2447
_reflns_number_total             3565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01469a2.cif
_cod_data_source_block           butylaminepbi2_a
_cod_depositor_comments
'Adding full bibliography for 7241916--7241921.cif.'
_cod_original_cell_volume        2108.0(7)
_cod_database_code               7241920
_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.426
_shelx_res_checksum              90277