Water Stable 1D Hybrid Tin(II) Iodide Emits Broad Light with 36% Photoluminescence Quantum Efficiency.
Spanopoulos, Ioannis; Hadar, Ido; Ke, Weijun; Guo, Peijun; Sidhik, Siraj; Kepenekian, Mikaël; Even, Jacky; Mohite, Aditya D.; Schaller, Richard D.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c03004

data_4134836
_publ_section_title
;
 Water Stable 1D Hybrid Tin(II) Iodide Emits Broad Light with 36%
 Photoluminescence Quantum Efficiency.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03004
_journal_year                    2020
_chemical_formula_moiety         (H3N(CH2)8NH3)Sn2I6
_chemical_formula_sum            'C8 H22 I6 N2 Sn2'
_chemical_formula_weight         1145.1
_chemical_name_common            'Octanediammonium Tin iodide'
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7210(3)
_cell_length_b                   20.3857(6)
_cell_length_c                   8.8553(8)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    440
_cell_measurement_theta_max      48.266
_cell_measurement_theta_min      6.691
_cell_volume                     2476.9(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      440
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         microsource
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7051
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.487
_exptl_absorpt_correction_T_max  0.0926
_exptl_absorpt_correction_T_min  0.0554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale APEX3'
_exptl_crystal_density_diffrn    3.0708
_exptl_crystal_description       'red block'
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.22
_refine_ls_goodness_of_fit_ref   2.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    43
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1304
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0403
_refine_ls_shift/su_mean         0.0044
_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          0.1194
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                920
_reflns_number_total             1304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0c03004_si_002.cif
_cod_data_source_block           DAOSn2I6-440K
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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_original_sg_symbol_Hall     '-I -2xab;-2yab;-2z'
_cod_database_code               4134836