A Potential Sn-Based Hybrid Perovskite Ferroelectric Semiconductor.
Li, Lina; Liu, Xitao; He, Chao; Wang, Sasa; Ji, Chengmin; Zhang, Xinyuan; Sun, Zhihua; Zhao, Sangen; Hong, Maochun; Luo, Junhua; Journal of the American Chemical Society 142 (2020) 1159–1163; doi:10.1021/jacs.9b11341

data_4134109
_publ_section_title
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 A Potential Sn-Based Hybrid Perovskite Ferroelectric Semiconductor.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1159
_journal_page_last               1163
_journal_paper_doi               10.1021/jacs.9b11341
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C10 H36 Br10 N4 Sn3'
_chemical_formula_weight         1367.60
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3285(3)
_cell_length_b                   51.1418(17)
_cell_length_c                   8.3709(3)
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.39
_cell_volume                     3565.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      330(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8237
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    13.300
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                1124
_reflns_number_total             1815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b11341_si_003.cif
_cod_data_source_block           c:330K
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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_H-M      Cmcm
_cod_database_code               4134109