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_4344945
_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         (C3N2H5)SnI3
_chemical_formula_sum            'C3 H5 I3 N2 Sn'
_chemical_formula_weight         568.5
_chemical_name_common            'Imidazolium Tin Iodide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   9.2735(13)
_cell_length_b                   9.2735(13)
_cell_length_c                   34.924(6)
_cell_measurement_reflns_used    2399
_cell_measurement_temperature    400
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      1.74
_cell_volume                     2601.0(7)
_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)'
_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  0.064
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            7047
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.75
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             1.20
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.164
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.3942
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            .orange'
_exptl_crystal_density_diffrn    3.2376
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             2169
_exptl_crystal_size_max          0.0605
_exptl_crystal_size_mid          0.0338
_exptl_crystal_size_min          0.0079
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.06
_refine_ls_abs_structure_details
'  624 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.99
_refine_ls_goodness_of_fit_ref   2.29
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    4
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1256
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.0413
_refine_ls_shift/su_mean         0.0079
_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          0.1223
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                708
_reflns_number_total             1256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic6b02764_si_009.cif
_cod_data_source_block           5.IMSnI3-400K
_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_sg_symbol_Hall     'R 3;-2"'
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'C3 H5 I3 N2 Sn1'
_cod_database_code               4344945