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_4344952
_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         CH3C(NH2)2SnI3
_chemical_formula_sum            'C2 H7 I3 N2 Sn'
_chemical_formula_weight         558.49
_chemical_name_common            'Acetamidinium Tin Iodide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
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_cell_angle_beta                 112.211(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
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_cell_length_c                   14.7064(6)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.72
_cell_volume                     1610.76(12)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.997
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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'
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_diffrn_reflns_number            15551
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
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_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_absorpt_coefficient_mu    10.939
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_exptl_absorpt_correction_T_min  0.5818
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.034
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_exptl_crystal_size_min          0.013
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         8648
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0726
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                7489
_reflns_number_total             8648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02764_si_008.cif
_cod_data_source_block           4b.ACASnI3-100K
_cod_depositor_comments
'Adding full bibliography for 4344944--4344956.cif.'
_cod_original_cell_volume        1610.76(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4344952