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_4514572
_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         'C2 H8 N S, I'
_chemical_formula_sum            'C2 H8 I N S'
_chemical_formula_weight         205.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.675(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4572(7)
_cell_length_b                   9.0772(10)
_cell_length_c                   9.3799(12)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    150.1(5)
_cell_measurement_theta_max      73.1230
_cell_measurement_theta_min      6.8520
_cell_volume                     619.46(12)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_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      150.0(5)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2011
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         73.34
_diffrn_reflns_theta_min         6.08
_exptl_absorpt_coefficient_mu    42.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.626
_refine_diff_density_min         -3.086
_refine_diff_density_rms         0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1552P)^2^+8.2944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2184
_reflns_number_gt                1143
_reflns_number_total             1180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b00210_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4514572