#------------------------------------------------------------------------------
#$Date: 2022-10-27 01:14:21 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130913.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_7130913
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            'C13 H10 N2 O S'
_chemical_formula_weight         242.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                83.598(2)
_cell_angle_beta                 65.260(2)
_cell_angle_gamma                73.566(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4192(5)
_cell_length_b                   8.7045(5)
_cell_length_c                   8.7097(5)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.91
_cell_volume                     556.00(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11550
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_min         2.912
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.607
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0308
_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)+(0.0500P)²+0.3800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2370
_reflns_number_total             2639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05375f2.cif
_cod_data_source_block           compound3n
_cod_database_code               7130913
_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'
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 0.56629(4) 0.51869(4) 0.19556(4) 0.02048(11) Uani 1 1 d D . . . .
C1 C 0.83397(17) 0.45692(16) -0.10109(16) 0.0213(3) Uani 1 1 d . . . . .
C9 C 0.60216(17) 0.15290(15) 0.34774(16) 0.0191(2) Uani 1 1 d . . . . .
C10 C 0.50261(18) 0.23010(16) 0.50335(17) 0.0228(3) Uani 1 1 d . . . . .
H10 H 0.395916 0.312521 0.516440 0.027 Uiso 1 1 calc R U . . .
C11 C 0.75606(18) 0.03015(15) 0.33014(17) 0.0220(3) Uani 1 1 d . . . . .
H11 H 0.827764 -0.026523 0.226076 0.026 Uiso 1 1 calc R U . . .
C8 C 0.54898(19) 0.20858(16) 0.20126(17) 0.0225(3) Uani 1 1 d . . . . .
H8A H 0.584729 0.116420 0.125918 0.027 Uiso 1 1 calc R U . . .
H8B H 0.415759 0.251484 0.244470 0.027 Uiso 1 1 calc R U . . .
C2 C 0.73438(17) 0.57924(16) 0.01821(16) 0.0198(2) Uani 1 1 d D . . . .
C13 C 0.69666(19) 0.07829(17) 0.61638(18) 0.0251(3) Uani 1 1 d . . . . .
H13 H 0.731238 0.052975 0.708858 0.030 Uiso 1 1 calc R U . . .
C7 C 0.77936(18) 0.30650(16) -0.04914(16) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.77081(19) 0.72857(16) -0.00813(18) 0.0248(3) Uani 1 1 d . . . . .
H3 H 0.702213 0.811783 0.073956 0.030 Uiso 1 1 calc R U . . .
C4 C 0.97310(19) 0.48296(19) -0.25204(18) 0.0291(3) Uani 1 1 d . . . . .
H4 H 1.041308 0.400125 -0.334614 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9102(2) 0.75177(18) -0.15775(19) 0.0292(3) Uani 1 1 d . . . . .
H5 H 0.938397 0.852375 -0.177898 0.035 Uiso 1 1 calc R U . . .
C12 C 0.80330(18) -0.00832(16) 0.46727(18) 0.0246(3) Uani 1 1 d . . . . .
H12 H 0.907019 -0.092605 0.458955 0.030 Uiso 1 1 calc R U . . .
C6 C 1.0104(2) 0.6309(2) -0.2798(2) 0.0322(3) Uani 1 1 d . . . . .
H6 H 1.104418 0.650242 -0.382298 0.039 Uiso 1 1 calc R U . . .
N1 N 0.63634(15) 0.33275(13) 0.10503(14) 0.0206(2) Uani 1 1 d . . . . .
O1 O 0.84666(14) 0.17841(12) -0.12625(13) 0.0302(2) Uani 1 1 d . . . . .
N2 N 0.54704(17) 0.19606(14) 0.63610(15) 0.0259(2) Uani 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
N1 S1 C2 89.55(6) . . ?
C2 C1 C4 119.93(13) . . ?
C2 C1 C7 113.76(12) . . ?
C4 C1 C7 126.30(13) . . ?
C10 C9 C11 117.71(12) . . ?
C10 C9 C8 120.30(12) . . ?
C11 C9 C8 121.89(12) . . ?
N2 C10 C9 124.27(12) . . ?
C12 C11 C9 118.89(12) . . ?
N1 C8 C9 111.02(10) . . ?
C1 C2 C3 121.50(12) . . ?
C1 C2 S1 111.53(10) . . ?
C3 C2 S1 126.97(11) . . ?
N2 C13 C12 123.01(13) . . ?
O1 C7 N1 124.51(13) . . ?
O1 C7 C1 127.89(13) . . ?
N1 C7 C1 107.60(11) . . ?
C5 C3 C2 117.77(13) . . ?
C6 C4 C1 119.11(14) . . ?
C3 C5 C6 121.52(13) . . ?
C13 C12 C11 118.91(13) . . ?
C4 C6 C5 120.16(14) . . ?
C7 N1 C8 123.68(11) . . ?
C7 N1 S1 117.53(9) . . ?
C8 N1 S1 118.65(9) . . ?
C10 N2 C13 117.19(12) . . ?
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 N1 1.7159(11) . ?
S1 C2 1.7543(13) . ?
C1 C2 1.3888(19) . ?
C1 C4 1.3953(19) . ?
C1 C7 1.4713(18) . ?
C9 C10 1.3873(18) . ?
C9 C11 1.3896(18) . ?
C9 C8 1.5102(17) . ?
C10 N2 1.3369(18) . ?
C11 C12 1.3892(19) . ?
C8 N1 1.4641(16) . ?
C2 C3 1.3915(18) . ?
C13 N2 1.3397(18) . ?
C13 C12 1.386(2) . ?
C7 O1 1.2273(17) . ?
C7 N1 1.3655(17) . ?
C3 C5 1.383(2) . ?
C4 C6 1.382(2) . ?
C5 C6 1.395(2) . ?
