Solvent-Mediated Crystallization of CH3NH3SnI3 Films for Heterojunction Depleted Perovskite Solar Cells.
Hao, Feng; Stoumpos, Constantinos C.; Guo, Peijun; Zhou, Nanjia; Marks, Tobin J.; Chang, Robert P. H.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 137 (2015) 11445–11452; doi:10.1021/jacs.5b06658

data_4124607
_publ_section_title
;
 Solvent-Mediated Crystallization of CH3NH3SnI3 Films for Heterojunction
 Depleted Perovskite Solar Cells.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11445
_journal_page_last               11452
_journal_paper_doi               10.1021/jacs.5b06658
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C6 H18 I2 O3 S3 Sn'
_chemical_formula_weight         606.87
_chemical_name_common            'Tin Iodide tris(dimethylsulfoxide)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.838(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9920(10)
_cell_length_b                   10.7497(6)
_cell_length_c                   16.0302(7)
_cell_measurement_reflns_used    10526
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      1.99
_cell_volume                     3517.7(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.176
_diffrn_reflns_theta_min         1.995
_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    5.309
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00425(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3863
_reflns_number_total             4733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06658_si_002.cif
_cod_data_source_block           MASnI3_DMSO_250K
_cod_database_code               4124607
_shelxl_version_number           2013-4
_shelx_res_checksum              27920
_shelx_hkl_checksum              2239