Control of Crystal Structures and Optical Properties with Hybrid Formamidinium and 2-Hydroxyethylammonium Cations for Mesoscopic Carbon-Electrode Tin-Based Perovskite Solar Cells
Tsai, Cheng-Min; Lin, Yu-Pei; Pola, Murali Krishna; Narra, Sudhakar; Jokar, Efat; Yang, Yaw-Wen; Diau, Eric Wei-Guang; ACS Energy Letters 3 (2018) 2077–; doi:10.1021/acsenergylett.8b01046

data_4516198
_publ_section_title
;
 Control of Crystal Structures and Optical Properties with Hybrid
 Formamidinium and 2-Hydroxyethylammonium Cations for Mesoscopic
 Carbon-Electrode Tin-Based Perovskite Solar Cells
;
_journal_issue                   9
_journal_name_full               'ACS Energy Letters'
_journal_page_first              2077
_journal_paper_doi               10.1021/acsenergylett.8b01046
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C4 H16 I4 N2 O2 Sn'
_chemical_formula_weight         750.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0062(18)
_cell_length_b                   19.617(4)
_cell_length_c                   6.3852(13)
_cell_measurement_reflns_used    1163
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      28.5077
_cell_measurement_theta_min      3.2728
_cell_volume                     1629.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Highly-Ordered Pyrolytic Graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22655
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Mo K\a'
_exptl_absorpt_coefficient_mu    9.131
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.143
_refine_diff_density_min         -1.105
_refine_ls_extinction_coef       0.00046(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+18.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                1320
_reflns_number_total             1492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            HEA2SnI4-orthorhombic.cif
_cod_data_source_block           I
_cod_database_code               4516198