#------------------------------------------------------------------------------
#$Date: 2022-10-27 01:14:21 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130912.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_7130912
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            'C10 H7 N O S'
_chemical_formula_weight         189.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 93.338(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1297(3)
_cell_length_b                   14.1058(11)
_cell_length_c                   14.7610(11)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.89
_cell_volume                     858.41(11)
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.802
_diffrn_reflns_theta_min         1.999
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0355
_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          0.1157
_refine_ls_wR_factor_ref         0.1260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1884
_reflns_number_total             2232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05375f2.cif
_cod_data_source_block           compound3q
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130912
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.92481(9) -0.01645(3) 0.38442(2) 0.02141(16) Uani 1 1 d . . . . .
C7 C 0.8492(4) 0.11354(11) 0.25715(10) 0.0230(3) Uani 1 1 d . . . . .
C1 C 1.0858(4) -0.03905(11) 0.27999(10) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.7984(4) 0.19712(11) 0.47721(10) 0.0226(3) Uani 1 1 d . . . . .
C2 C 1.2560(4) -0.11993(12) 0.25603(11) 0.0240(3) Uani 1 1 d . . . . .
H2 H 1.298857 -0.170041 0.298034 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0275(4) 0.03525(11) 0.21909(10) 0.0214(3) Uani 1 1 d . . . . .
C8 C 0.6016(4) 0.15231(12) 0.40291(11) 0.0257(3) Uani 1 1 d . . . . .
H8A H 0.429042 0.113965 0.428940 0.031 Uiso 1 1 calc R U . . .
H8B H 0.495272 0.202418 0.364806 0.031 Uiso 1 1 calc R U . . .
C4 C 1.3596(4) -0.12418(12) 0.16877(11) 0.0284(4) Uani 1 1 d . . . . .
H4 H 1.476968 -0.178282 0.150813 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9545(4) 0.23369(12) 0.53791(11) 0.0279(4) Uani 1 1 d . . . . .
H10 H 1.079115 0.262865 0.586346 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1342(4) 0.02927(12) 0.13096(11) 0.0272(4) Uani 1 1 d . . . . .
H5 H 1.095339 0.079697 0.089073 0.033 Uiso 1 1 calc R U . . .
C6 C 1.2967(4) -0.05109(13) 0.10609(11) 0.0299(4) Uani 1 1 d . . . . .
H6 H 1.366314 -0.056899 0.046130 0.036 Uiso 1 1 calc R U . . .
O1 O 0.7620(3) 0.18846(9) 0.22077(8) 0.0322(3) Uani 1 1 d . . . . .
N1 N 0.7904(3) 0.09158(9) 0.34571(8) 0.0222(3) 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 C1 90.04(7) . . ?
O1 C7 N1 122.95(15) . . ?
O1 C7 C3 128.63(15) . . ?
N1 C7 C3 108.42(13) . . ?
C3 C1 C2 121.48(14) . . ?
C3 C1 S1 111.88(12) . . ?
C2 C1 S1 126.65(12) . . ?
C10 C9 C8 179.22(17) . . ?
C4 C2 C1 117.34(15) . . ?
C1 C3 C5 120.16(15) . . ?
C1 C3 C7 113.18(14) . . ?
C5 C3 C7 126.66(14) . . ?
N1 C8 C9 113.17(12) . . ?
C2 C4 C6 121.91(16) . . ?
C6 C5 C3 118.79(15) . . ?
C5 C6 C4 120.30(15) . . ?
C7 N1 C8 123.10(13) . . ?
C7 N1 S1 116.46(10) . . ?
C8 N1 S1 120.27(11) . . ?
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 1.7088(13) . ?
S1 C1 1.7433(15) . ?
C7 O1 1.2296(19) . ?
C7 N1 1.3788(19) . ?
C7 C3 1.458(2) . ?
C1 C3 1.393(2) . ?
C1 C2 1.396(2) . ?
C9 C10 1.190(2) . ?
C9 C8 1.469(2) . ?
C2 C4 1.382(2) . ?
C3 C5 1.400(2) . ?
C8 N1 1.4597(19) . ?
C4 C6 1.399(2) . ?
C5 C6 1.378(2) . ?
