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_4344955
_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         (CH3CH2NH3)SnI3
_chemical_formula_sum            'C2 H8 I3 N Sn'
_chemical_formula_weight         545.5
_chemical_name_common            'Ethylammonium Tin Iodide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   30.7151(15)
_cell_length_b                   8.7898(4)
_cell_length_c                   23.0047(15)
_cell_measurement_reflns_used    22494
_cell_measurement_temperature    125
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      1.77
_cell_volume                     6210.8(6)
_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      125
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_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  0.1006
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50096
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.59
_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    11.341
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_correction_T_min  0.3330
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE'
_exptl_crystal_colour            ' Deep Red'
_exptl_crystal_density_diffrn    3.5004
_exptl_crystal_description       'Hexagonal needle'
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.0725
_exptl_crystal_size_mid          0.0599
_exptl_crystal_size_min          0.0335
_refine_diff_density_max         2.63
_refine_diff_density_min         -2.82
_refine_ls_abs_structure_details
'  6331 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.46
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    205
_refine_ls_number_parameters     278
_refine_ls_number_reflns         13206
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.0391
_refine_ls_shift/su_mean         0.0022
_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          0.1006
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                9949
_reflns_number_total             13206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic6b02764_si_004.cif
_cod_data_source_block           2b.EASnI3-125K
_cod_depositor_comments
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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_formula_sum        'C2 H8 I3 N1 Sn1'
_cod_database_code               4344955