#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:09:40 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564731.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564731
loop_
_publ_author_name
'Hu, Shuaifeng'
'Truong, Minh Anh'
'Otsuka, Kento'
'Handa, Taketo'
'Yamada, Takumi'
'Nishikubo, Ryosuke'
'Iwasaki, Yasuko'
'Saeki, Akinori'
'Murdey, Richard'
'Kanemitsu, Yoshihiko'
'Wakamiya, Atsushi'
_publ_section_title
;
 Mixed lead--tin perovskite films with >7 μs charge carrier lifetimes
 realized by maltol post-treatment
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04221A
_journal_year                    2021
_chemical_formula_moiety         SnIC6H5O3
_chemical_formula_sum            'C6 H5 I O3 Sn'
_chemical_formula_weight         370.69
_chemical_name_common            SnImaltol
_chemical_name_systematic        SnImaltol
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-27 deposited with the CCDC.	2021-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5750(10)
_cell_length_b                   12.2799(16)
_cell_length_c                   18.784(3)
_cell_measurement_reflns_used    6341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.73
_cell_volume                     1747.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8183
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.264
_diffrn_reflns_theta_min         3.341
_exptl_absorpt_coefficient_mu    6.414
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.818
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4222
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1808
_reflns_number_total             1828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04221a2.cif
_cod_data_source_block           SnIMaltol
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1564731
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.628
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.79786(2) 0.79469(2) 0.51654(2) 0.01181(6) Uani 1 1 d . . . . .
O1 O 0.9261(3) 0.64273(15) 0.47742(10) 0.0137(4) Uani 1 1 d . . . . .
I1 I 0.60725(2) 0.63595(2) 0.61348(2) 0.01629(6) Uani 1 1 d . . . . .
O2 O 0.6908(3) 0.53019(15) 0.29830(10) 0.0151(4) Uani 1 1 d . . . . .
O3 O 0.6353(3) 0.74387(15) 0.42844(10) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.8511(4) 0.6033(2) 0.42162(14) 0.0120(5) Uani 1 1 d . . . . .
C2 C 0.6991(4) 0.6574(2) 0.39363(14) 0.0117(5) Uani 1 1 d . . . . .
C3 C 0.6251(4) 0.6204(2) 0.33144(14) 0.0128(5) Uani 1 1 d . . . . .
C4 C 0.8276(4) 0.4762(2) 0.32606(15) 0.0174(6) Uani 1 1 d . . . . .
H2 H 0.867437 0.412182 0.302648 0.021 Uiso 1 1 calc R U . . .
C5 C 0.9121(4) 0.5084(2) 0.38599(15) 0.0157(6) Uani 1 1 d . . . . .
H1 H 1.010034 0.468491 0.403805 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4726(4) 0.6699(2) 0.29421(15) 0.0177(6) Uani 1 1 d . . . . .
H3 H 0.500150 0.677807 0.243499 0.027 Uiso 1 1 calc R U . . .
H4 H 0.447901 0.741758 0.314679 0.027 Uiso 1 1 calc R U . . .
H5 H 0.368852 0.623056 0.299834 0.027 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sn1 O1 75.72(7) . . ?
O3 Sn1 I1 90.17(5) . . ?
O1 Sn1 I1 82.38(5) . . ?
C1 O1 Sn1 113.03(17) . . ?
C4 O2 C3 120.5(2) . . ?
C2 O3 Sn1 113.51(16) . . ?
O1 C1 C5 123.3(3) . . ?
O1 C1 C2 118.7(2) . . ?
C5 C1 C2 118.0(2) . . ?
O3 C2 C3 122.1(2) . . ?
O3 C2 C1 118.7(2) . . ?
C3 C2 C1 119.2(2) . . ?
O2 C3 C2 120.5(2) . . ?
O2 C3 C6 113.7(2) . . ?
C2 C3 C6 125.7(3) . . ?
O2 C4 C5 123.1(3) . . ?
O2 C4 H2 118.4 . . ?
C5 C4 H2 118.4 . . ?
C4 C5 C1 118.5(3) . . ?
C4 C5 H1 120.7 . . ?
C1 C5 H1 120.7 . . ?
C3 C6 H3 109.5 . . ?
C3 C6 H4 109.5 . . ?
H3 C6 H4 109.5 . . ?
C3 C6 H5 109.5 . . ?
H3 C6 H5 109.5 . . ?
H4 C6 H5 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O3 2.1551(19) . ?
Sn1 O1 2.2285(19) . ?
Sn1 I1 3.0331(3) . ?
O1 C1 1.287(3) . ?
O2 C4 1.336(4) . ?
O2 C3 1.365(3) . ?
O3 C2 1.337(3) . ?
C1 C5 1.421(4) . ?
C1 C2 1.429(4) . ?
C2 C3 1.373(4) . ?
C3 C6 1.481(4) . ?
C4 C5 1.354(4) . ?
C4 H2 0.9500 . ?
C5 H1 0.9500 . ?
C6 H3 0.9800 . ?
C6 H4 0.9800 . ?
C6 H5 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C1 C5 178.3(2) . . . . ?
Sn1 O1 C1 C2 -1.4(3) . . . . ?
Sn1 O3 C2 C3 -172.6(2) . . . . ?
Sn1 O3 C2 C1 6.2(3) . . . . ?
O1 C1 C2 O3 -3.3(4) . . . . ?
C5 C1 C2 O3 177.0(2) . . . . ?
O1 C1 C2 C3 175.6(2) . . . . ?
C5 C1 C2 C3 -4.1(4) . . . . ?
C4 O2 C3 C2 0.3(4) . . . . ?
C4 O2 C3 C6 -179.4(2) . . . . ?
O3 C2 C3 O2 -178.3(2) . . . . ?
C1 C2 C3 O2 2.8(4) . . . . ?
O3 C2 C3 C6 1.4(4) . . . . ?
C1 C2 C3 C6 -177.4(3) . . . . ?
C3 O2 C4 C5 -2.3(4) . . . . ?
O2 C4 C5 C1 0.9(4) . . . . ?
O1 C1 C5 C4 -177.4(3) . . . . ?
C2 C1 C5 C4 2.3(4) . . . . ?
