#------------------------------------------------------------------------------
#$Date: 2022-10-27 01:14:21 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130917.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_7130917
loop_
_publ_author_name
'Hsieh, Chang-Chih'
'Li, Cheng-Yao'
'Chiang, Ming-Hsi'
'Horng, Yih-Chern'
_publ_section_title
;
 Catalytic O2 Activation toward Oxidative N-S Bond Formation by a Thiolato
 Fe(III) Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05375F
_journal_year                    2022
_chemical_formula_sum            'C26 H20 N2 O2 S2'
_chemical_formula_weight         456.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.246(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2458(18)
_cell_length_b                   5.0506(4)
_cell_length_c                   18.4959(14)
_cell_measurement_reflns_used    1150
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.41
_cell_volume                     2125.0(3)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         1.790
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0466
_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)+(0.1000P)²+0.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1717
_reflns_number_total             2722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05375f2.cif
_cod_data_source_block           compound2r
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7130917
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
S1 S 0.95686(2) 1.39454(11) 0.71487(3) 0.02191(19) Uani 1 1 d . . . . .
C7 C 0.84289(9) 1.1145(4) 0.61707(13) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.74991(9) 0.9547(4) 0.62777(13) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.95240(9) 1.1354(4) 0.64640(13) 0.0196(5) Uani 1 1 d . . . . .
C9 C 0.73392(10) 0.7739(4) 0.67337(13) 0.0233(5) Uani 1 1 d . . . . .
H9 H 0.759172 0.629867 0.696034 0.028 Uiso 1 1 calc R U . . .
C2 C 0.94393(10) 0.7402(5) 0.53760(14) 0.0256(5) Uani 1 1 d . . . . .
H2 H 0.941140 0.606482 0.500371 0.031 Uiso 1 1 calc R U . . .
C3 C 0.89423(10) 0.8252(4) 0.55086(13) 0.0222(5) Uani 1 1 d . . . . .
H3 H 0.857213 0.748423 0.522815 0.027 Uiso 1 1 calc R U . . .
C4 C 0.89771(9) 1.0231(4) 0.60514(13) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.68121(10) 0.8032(5) 0.68592(14) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.670303 0.678646 0.717050 0.031 Uiso 1 1 calc R U . . .
C5 C 0.99771(10) 0.8503(5) 0.57868(14) 0.0259(5) Uani 1 1 d . . . . .
H5 H 1.031993 0.791405 0.569702 0.031 Uiso 1 1 calc R U . . .
C11 C 0.64441(10) 1.0125(5) 0.65342(14) 0.0258(6) Uani 1 1 d . . . . .
H11 H 0.608578 1.034454 0.662852 0.031 Uiso 1 1 calc R U . . .
C6 C 1.00222(10) 1.0461(5) 0.63297(14) 0.0247(5) Uani 1 1 d . . . . .
H6 H 1.039566 1.119605 0.661138 0.030 Uiso 1 1 calc R U . . .
C12 C 0.66012(10) 1.1900(5) 0.60700(14) 0.0269(6) Uani 1 1 d . . . . .
H12 H 0.634627 1.333091 0.584116 0.032 Uiso 1 1 calc R U . . .
C13 C 0.71260(10) 1.1619(4) 0.59341(14) 0.0236(5) Uani 1 1 d . . . . .
H13 H 0.722848 1.283345 0.560916 0.028 Uiso 1 1 calc R U . . .
O1 O 0.83420(7) 1.3499(3) 0.62658(9) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.80467(8) 0.9183(4) 0.61730(12) 0.0229(5) Uani 1 1 d . . . . .
H1 H 0.8191(11) 0.767(5) 0.6214(13) 0.028(7) Uiso 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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 S1 104.26(7) . 2_756 ?
O1 C7 N1 123.6(2) . . ?
O1 C7 C4 121.6(2) . . ?
N1 C7 C4 114.72(19) . . ?
C13 C8 C9 120.1(2) . . ?
C13 C8 N1 121.9(2) . . ?
C9 C8 N1 118.0(2) . . ?
C6 C1 C4 119.2(2) . . ?
C6 C1 S1 121.20(17) . . ?
C4 C1 S1 119.56(16) . . ?
C10 C9 C8 120.1(2) . . ?
C5 C2 C3 119.6(2) . . ?
C2 C3 C4 120.7(2) . . ?
C3 C4 C1 119.4(2) . . ?
C3 C4 C7 119.4(2) . . ?
C1 C4 C7 121.2(2) . . ?
C11 C10 C9 120.3(2) . . ?
C2 C5 C6 120.6(2) . . ?
C10 C11 C12 119.5(2) . . ?
C5 C6 C1 120.3(2) . . ?
C11 C12 C13 120.9(2) . . ?
C8 C13 C12 119.2(2) . . ?
C7 N1 C8 125.32(19) . . ?
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
S1 C1 1.798(2) . ?
S1 S1 2.0455(11) 2_756 ?
C7 O1 1.231(2) . ?
C7 N1 1.358(3) . ?
C7 C4 1.494(3) . ?
C8 C13 1.385(3) . ?
C8 C9 1.386(3) . ?
C8 N1 1.418(3) . ?
C1 C6 1.390(3) . ?
C1 C4 1.401(3) . ?
C9 C10 1.384(3) . ?
C2 C5 1.379(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.399(3) . ?
C10 C11 1.380(3) . ?
C5 C6 1.386(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.387(3) . ?
