Structure-Band Gap Relationships in Hexagonal Polytypes and Low-Dimensional Structures of Hybrid Tin Iodide Perovskites.
Stoumpos, Constantinos C.; Mao, Lingling; Malliakas, Christos D.; Kanatzidis, Mercouri G.; Inorganic chemistry 56 (2017) 56–73; doi:10.1021/acs.inorgchem.6b02764

data_4344948
_publ_section_title
;
 Structure-Band Gap Relationships in Hexagonal Polytypes and
 Low-Dimensional Structures of Hybrid Tin Iodide Perovskites.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              56
_journal_page_last               73
_journal_paper_doi               10.1021/acs.inorgchem.6b02764
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         ((CH3)2C(H)NH3)3Sn2I7
_chemical_formula_sum            'C12 H30 I7 N3 Sn2'
_chemical_formula_weight         1342.1
_chemical_name_common            'Isopropylammonium Tin Iodide'
_space_group_IT_number           107
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   6.481(3)
_cell_length_c                   36.58(3)
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_cell_measurement_temperature    400
_cell_measurement_theta_max      20.33
_cell_measurement_theta_min      2.22
_cell_volume                     1536.5(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  Jana2006
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      400
_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_detector_type            STOE
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_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.8192
_diffrn_reflns_av_unetI/netI     0.1633
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_l_min       -50
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_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.23
_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    8.664
_exptl_absorpt_correction_T_max  0.7238
_exptl_absorpt_correction_T_min  0.4705
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            Red
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_refine_diff_density_min         -0.79
_refine_ls_abs_structure_details
'  48 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.04
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    9
_refine_ls_number_parameters     41
_refine_ls_number_reflns         163
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.0439
_refine_ls_shift/su_mean         0.0125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0793
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_reflns_number_total             1443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic6b02764_si_011.cif
_cod_data_source_block           6b.IPA3Sn2I7-400K-MODEL_ONLY
_cod_depositor_comments
'Adding full bibliography for 4344944--4344956.cif.'
_cod_original_cell_volume        1536.2(14)
_cod_original_sg_symbol_Hall     'I 4;-2'
_cod_database_code               4344948