Enhanced Stability and Band Gap Tuning of α-[HC(NH<sub>2</sub>)<sub>2</sub>]PbI<sub>3</sub> Hybrid Perovskite by Large Cation Integration.
Leblanc, Antonin; Mercier, Nicolas; Allain, Magali; Dittmer, Jens; Pauporté, Thierry; Fernandez, Vincent; Boucher, Florent; Kepenekian, Mikael; Katan, Claudine; ACS applied materials & interfaces 11 (2019) 20743–20751; doi:10.1021/acsami.9b00210

data_4514571
_publ_section_title
;
 Enhanced Stability and Band Gap Tuning of
 \a-[HC(NH<sub>2</sub>)<sub>2</sub>]PbI<sub>3</sub> Hybrid Perovskite by
 Large Cation Integration.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              20743
_journal_page_last               20751
_journal_paper_doi               10.1021/acsami.9b00210
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'I3.62 Pb1.12'
_chemical_formula_sum            'I3.62 Pb1.12'
_chemical_formula_weight         691.43
_space_group_IT_number           83
_space_group_name_Hall           '-P 4'
_space_group_name_H-M_alt        'P 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.471(8)
_cell_length_b                   14.471(7)
_cell_length_c                   6.448(6)
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.46
_cell_volume                     1350.3(16)
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_collection       'Collect (Hooft, 2008)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16932
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    22.192
_exptl_absorpt_correction_T_max  0.058
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1135
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+6.1208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                888
_reflns_number_total             1690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b00210_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1350.2(4)
_cod_database_code               4514571