Methylamine-Dimer-Induced Phase Transition toward MAPbI<sub>3</sub> Films and High-Efficiency Perovskite Solar Modules.
Huang, Xiaofeng; Chen, Ruihao; Deng, Guocheng; Han, Faming; Ruan, Pengpeng; Cheng, Fangwen; Yin, Jun; Wu, Binghui; Zheng, Nanfeng; Journal of the American Chemical Society 142 (2020) 6149–6157; doi:10.1021/jacs.9b13443

data_4134506
_publ_section_title
;
 Methylamine-Dimer-Induced Phase Transition toward MAPbI<sub>3</sub> Films
 and High-Efficiency Perovskite Solar Modules.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6149
_journal_page_last               6157
_journal_paper_doi               10.1021/jacs.9b13443
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C2 H11 I3 N2 Pb'
_chemical_formula_weight         651.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.595(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8379(13)
_cell_length_b                   15.0057(14)
_cell_length_c                   7.9077(10)
_cell_measurement_reflns_used    722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6190
_cell_measurement_theta_min      3.8170
_cell_volume                     1225.9(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.1677
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.356
_exptl_absorpt_coefficient_mu    21.261
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_refine_diff_density_max         6.009
_refine_diff_density_min         -2.967
_refine_diff_density_rms         0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0477P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1523
_reflns_number_total             2811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13443_si_001.cif
_cod_data_source_block           PbI3(CH3NH2)(CH3NH3)
_cod_depositor_comments
'Adding full bibliography for 4134506--4134507.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134506
_shelxl_version_number           2013-2
_shelx_res_checksum              47770
_shelx_hkl_checksum              84167