Formation of Corrugated n = 1 2D Tin Iodide Perovskites and Their Use as Lead-Free Solar Absorbers
Febriansyah, Benny; Lekina, Yulia; Kaur, Jagjit; Hooper, Thomas J. N.; Harikesh, Padinhare Cholakkal; Salim, Teddy; Lim, Ming Hui; Koh, Teck Ming; Chakraborty, Sudip; Shen, Ze Xiang; Mathews, Nripan; England, Jason; ACS Nano  (2021) –; doi:10.1021/acsnano.0c08204

data_4518603
_publ_section_title
;
 Formation of Corrugated n = 1 2D Tin Iodide Perovskites and Their Use as
 Lead-Free Solar Absorbers
;
_journal_name_full               'ACS Nano'
_journal_paper_doi               10.1021/acsnano.0c08204
_journal_year                    2021
_chemical_formula_sum            'C7 H12 I4 N2 Sn'
_chemical_formula_weight         750.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5926(4)
_cell_length_b                   8.7826(2)
_cell_length_c                   20.6542(5)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      36.7047
_cell_measurement_theta_min      2.7734
_cell_volume                     3191.26(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49796
_diffrn_reflns_theta_full        37.08
_diffrn_reflns_theta_max         37.08
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    9.315
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         8135
_refine_ls_number_restraints     404
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0367P)^2^+5.3113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                5280
_reflns_number_total             8135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn0c08204_si_005.cif
_cod_data_source_block           3-PyrEA[SnI4]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518603
_shelx_res_checksum              70082
_shelx_hkl_checksum              16816