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_4516199
_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      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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.3600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1959(2)
_cell_length_b                   9.0234(2)
_cell_length_c                   8.9297(2)
_cell_measurement_reflns_used    4828
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.0292
_cell_measurement_theta_min      3.0367
_cell_volume                     808.15(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7421
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Mo K\a'
_exptl_absorpt_coefficient_mu    9.204
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.495
_refine_ls_extinction_coef       0.0107(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+1.0419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                1291
_reflns_number_total             1424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            HEA2SnI4-monoclinic.cif
_cod_data_source_block           I
_cod_database_code               4516199