Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells
Mao, Lingling; Tsai, Hsinhan; Nie, Wanyi; Ma, Lin; Im, Jino; Stoumpos, Constantinos C.; Malliakas, Christos D.; Hao, Feng; Wasielewski, Michael R.; Mohite, Aditya D.; Kanatzidis, Mercouri G.; Chemistry of Materials 28 (2016) 7781–; doi:10.1021/acs.chemmater.6b03054

data_4003316
_publ_section_title
;
 Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional
 Semiconducting Iodide Perovskites and Application in Planar Solar Cells
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7781
_journal_paper_doi               10.1021/acs.chemmater.6b03054
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         '0.5(I8 Sn2), 2(C7 H10 N)'
_chemical_formula_sum            'C14 H20 I4 N2 Sn'
_chemical_formula_weight         842.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0944(4)
_cell_length_b                   8.6613(6)
_cell_length_c                   28.7640(13)
_cell_measurement_reflns_used    11274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      2.83
_cell_volume                     2265.7(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            20087
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.203
_diffrn_reflns_theta_min         2.833
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.20
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    6.575
_exptl_absorpt_correction_T_max  0.2575
_exptl_absorpt_correction_T_min  0.0627
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-SHAPE'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_description       'RECTANGULAR PLATE'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2369
_exptl_crystal_size_mid          0.2166
_exptl_crystal_size_min          0.1043
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.8510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2494
_reflns_number_total             3046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b03054_si_002.cif
_cod_data_source_block           4
_cod_database_code               4003316
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'