#------------------------------------------------------------------------------
#$Date: 2023-04-18 04:20:34 +0300 (Tue, 18 Apr 2023) $
#$Revision: 282688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246643.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_7246643
loop_
_publ_author_name
'Kato, Shinzi'
'Kimura, Masahiro'
'Komatsu, Yukio'
'Miyagawa, Kenji'
'Ishida, Masaru'
'Ebihara, Masahiro'
'Niyomura, Osamu'
'Nakanishi, Waro'
'Hayashi, Satoko'
_publ_section_title
;
 Synthesis, structures and reactions of acylsulfenyl iodides with
 theoretical investigations
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              12035
_journal_page_last               12049
_journal_paper_doi               10.1039/D3RA00646H
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C7 H5 I O S'
_chemical_formula_weight         264.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.519(2)
_cell_length_b                   14.285(2)
_cell_length_c                   5.349(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     803.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1092
_diffrn_reflns_point_group_measured_fraction_full 0.605
_diffrn_reflns_point_group_measured_fraction_max 0.596
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.404
_diffrn_standards_decay_%        1.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0254
_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/[σ²(Fo²)+(0.0333P)²+1.2935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1024
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00646h2.cif
_cod_data_source_block           tani2
_cod_database_code               7246643
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -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
I1 I 0.84691(4) 0.55910(3) -0.36175(8) 0.03472(14) Uani 1 1 d . . . . .
S1 S 0.92637(14) 0.67711(12) -0.0938(3) 0.0338(4) Uani 1 1 d . . . . .
O1 O 0.6850(4) 0.6671(3) 0.0419(10) 0.0376(11) Uani 1 1 d . . . . .
C1 C 0.7838(6) 0.7085(4) 0.0720(12) 0.0271(12) Uani 1 1 d . . . . .
C2 C 0.8033(6) 0.7869(4) 0.2523(12) 0.0275(12) Uani 1 1 d . . . . .
C3 C 0.7109(6) 0.7999(4) 0.4377(13) 0.0322(14) Uani 1 1 d . . . . .
H1 H 0.6393 0.7595 0.4459 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7240(7) 0.8711(5) 0.6073(13) 0.0365(15) Uani 1 1 d . . . . .
H2 H 0.6604 0.8810 0.7305 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8301(6) 0.9289(5) 0.5995(12) 0.0384(14) Uani 1 1 d . . . . .
H3 H 0.8400 0.9775 0.7192 0.046 Uiso 1 1 calc R U . . .
C6 C 0.9211(7) 0.9155(5) 0.4169(14) 0.0415(17) Uani 1 1 d . . . . .
H4 H 0.9932 0.9555 0.4112 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9089(7) 0.8449(5) 0.2430(14) 0.0357(15) Uani 1 1 d . . . . .
H5 H 0.9721 0.8361 0.1183 0.043 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'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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
C1 S1 I1 100.5(2) . . ?
O1 C1 C2 124.9(6) . . ?
O1 C1 S1 122.0(5) . . ?
C2 C1 S1 113.0(4) . . ?
C7 C2 C3 120.1(6) . . ?
C7 C2 C1 122.4(6) . . ?
C3 C2 C1 117.5(6) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H1 120.1 . . ?
C2 C3 H1 120.1 . . ?
C3 C4 C5 120.2(7) . . ?
C3 C4 H2 119.9 . . ?
C5 C4 H2 119.9 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H3 120.1 . . ?
C4 C5 H3 120.1 . . ?
C7 C6 C5 121.0(7) . . ?
C7 C6 H4 119.5 . . ?
C5 C6 H4 119.5 . . ?
C6 C7 C2 119.2(7) . . ?
C6 C7 H5 120.4 . . ?
C2 C7 H5 120.4 . . ?
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
I1 S1 2.3653(17) . ?
S1 C1 1.799(7) . ?
O1 C1 1.206(7) . ?
C1 C2 1.492(9) . ?
C2 C7 1.387(9) . ?
C2 C3 1.401(9) . ?
C3 C4 1.369(9) . ?
C3 H1 0.9500 . ?
C4 C5 1.388(10) . ?
C4 H2 0.9500 . ?
C5 C6 1.381(10) . ?
C5 H3 0.9500 . ?
C6 C7 1.378(10) . ?
C6 H4 0.9500 . ?
C7 H5 0.9500 . ?
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
I1 S1 C1 O1 4.8(6) . . . . ?
I1 S1 C1 C2 -177.4(4) . . . . ?
O1 C1 C2 C7 -165.9(7) . . . . ?
S1 C1 C2 C7 16.3(8) . . . . ?
O1 C1 C2 C3 15.0(10) . . . . ?
S1 C1 C2 C3 -162.8(5) . . . . ?
C7 C2 C3 C4 1.1(10) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C2 C3 C4 C5 -1.5(10) . . . . ?
C3 C4 C5 C6 1.3(10) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
C5 C6 C7 C2 0.1(11) . . . . ?
C3 C2 C7 C6 -0.4(10) . . . . ?
C1 C2 C7 C6 -179.5(6) . . . . ?
