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_4344947
_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            'C9 H30 I7 N3 Sn2'
_chemical_formula_weight         1306.1
_chemical_name_common            'Isopropylammonium Tin Iodide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_Hall  'A -2ab -2ab'
_symmetry_space_group_name_H-M   'A e 2 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0513(10)
_cell_length_b                   9.0440(9)
_cell_length_c                   36.226(3)
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.25
_cell_volume                     2965.5(5)
_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      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            13905
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.25
_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    8.972
_exptl_absorpt_correction_T_max  0.5584
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.9255
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.0404
_exptl_crystal_size_min          0.0395
_refine_diff_density_max         4.46
_refine_diff_density_min         -4.20
_refine_ls_abs_structure_details
'  1391 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.91
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    46
_refine_ls_number_parameters     65
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.0365
_refine_ls_shift/su_mean         0.0053
_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          0.1083
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                2011
_reflns_number_total             4943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic6b02764_si_011.cif
_cod_data_source_block           6b.IPA3Sn2I7-293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4344944--4344956.cif.
;
_cod_original_cell_volume        2965.4(5)
_cod_original_sg_symbol_Hall     'A -2ac -2ac'
_cod_original_sg_symbol_H-M      'A c 2 a'
_cod_database_code               4344947