Highly Stable Lead-Free Perovskite Field-Effect Transistors Incorporating Linear π-Conjugated Organic Ligands.
Gao, Yao; Wei, Zitang; Yoo, Pilsun; Shi, Enzheng; Zeller, Matthias; Zhu, Chenhui; Liao, Peilin; Dou, Letian; Journal of the American Chemical Society 141 (2019) 15577–15585; doi:10.1021/jacs.9b06276

data_4127988
_publ_section_title
;
 Highly Stable Lead-Free Perovskite Field-Effect Transistors Incorporating
 Linear \p-Conjugated Organic Ligands.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15577
_journal_page_last               15585
_journal_paper_doi               10.1021/jacs.9b06276
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'I16 Sn4, 8(C20 H20 N S4)'
_chemical_formula_sum            'C40 H40 I4 N2 S8 Sn'
_chemical_formula_weight         1431.51
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                84.6775(16)
_cell_angle_beta                 82.8330(15)
_cell_angle_gamma                89.9763(15)
_cell_formula_units_Z            4
_cell_length_a                   12.0929(5)
_cell_length_b                   12.1407(6)
_cell_length_c                   32.4960(15)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.1496
_cell_measurement_theta_min      2.7530
_cell_volume                     4713.0(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev937 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.1627
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39643
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.253
_diffrn_reflns_theta_min         2.753
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    28.443
_exptl_absorpt_correction_T_max  0.1689
_exptl_absorpt_correction_T_min  0.0363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.040
_refine_diff_density_max         5.427
_refine_diff_density_min         -3.952
_refine_diff_density_rms         0.459
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         24865
_refine_ls_number_restraints     3976
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1375
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3162P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3738
_refine_ls_wR_factor_ref         0.4125
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                19004
_reflns_number_total             24865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06276_si_002.cif
_cod_data_source_block           4Tm_Sn_0m
_cod_database_code               4127988
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.027
_shelx_estimated_absorpt_t_max   0.396
_shelx_res_checksum              31883
_shelx_hkl_checksum              38992