#------------------------------------------------------------------------------
#$Date: 2022-10-27 01:14:21 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130902.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_7130902
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            'C28 H24 N2 O2 S2'
_chemical_formula_weight         484.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.357(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.927(2)
_cell_length_b                   18.115(5)
_cell_length_c                   16.886(5)
_cell_measurement_reflns_used    8472
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.42
_cell_volume                     2414.2(12)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30128
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.732
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                3709
_reflns_number_total             5971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc05375f2.cif
_cod_data_source_block           compound2b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2414.1(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7130902
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.64500(6) 0.09346(2) 0.86892(3) 0.04204(15) Uani 1 1 d . . .
N2 N 0.7467(2) 0.30765(8) 0.76912(11) 0.0425(4) Uani 1 1 d . . .
H15 H 0.7384 0.3129 0.7183 0.051 Uiso 1 1 calc R . .
C22 C 0.8368(3) 0.36276(10) 0.81961(13) 0.0454(5) Uani 1 1 d . . .
H22A H 0.9271 0.3832 0.7914 0.054 Uiso 1 1 calc R . .
H22B H 0.8889 0.3384 0.8669 0.054 Uiso 1 1 calc R . .
S1 S 0.63906(6) -0.01948(3) 0.86953(3) 0.04166(15) Uani 1 1 d . . .
O2 O 0.67781(18) 0.24065(8) 0.87399(9) 0.0471(4) Uani 1 1 d . . .
O1 O 0.6592(2) -0.16734(8) 0.89270(10) 0.0513(4) Uani 1 1 d . . .
C23 C 0.7283(3) 0.42548(10) 0.84500(13) 0.0429(5) Uani 1 1 d . . .
C9 C 0.7424(3) -0.26330(11) 1.09432(15) 0.0532(6) Uani 1 1 d . . .
C28 C 0.5954(3) 0.45341(11) 0.79532(15) 0.0518(5) Uani 1 1 d . . .
H28 H 0.5667 0.4314 0.7461 0.062 Uiso 1 1 calc R . .
N1 N 0.5275(2) -0.21921(9) 0.99252(11) 0.0503(4) Uani 1 1 d . . .
H1 H 0.4399 -0.2181 1.0189 0.060 Uiso 1 1 calc R . .
C16 C 0.4873(3) 0.07053(11) 0.71624(13) 0.0477(5) Uani 1 1 d . . .
H16 H 0.4714 0.0221 0.7321 0.057 Uiso 1 1 calc R . .
C17 C 0.4286(3) 0.09197(12) 0.64029(14) 0.0562(6) Uani 1 1 d . . .
H17 H 0.3722 0.0582 0.6058 0.067 Uiso 1 1 calc R . .
C3 C 0.1379(3) -0.01123(12) 0.90516(15) 0.0515(5) Uani 1 1 d . . .
H3 H 0.0511 0.0235 0.8997 0.062 Uiso 1 1 calc R . .
C4 C 0.1047(3) -0.08160(12) 0.93129(13) 0.0498(5) Uani 1 1 d . . .
H4 H -0.0043 -0.0950 0.9417 0.060 Uiso 1 1 calc R . .
C18 C 0.4532(3) 0.16358(12) 0.61500(14) 0.0572(6) Uani 1 1 d . . .
H18 H 0.4147 0.1779 0.5636 0.069 Uiso 1 1 calc R . .
C19 C 0.5352(3) 0.21319(11) 0.66700(13) 0.0490(5) Uani 1 1 d . . .
H19 H 0.5515 0.2613 0.6501 0.059 Uiso 1 1 calc R . .
C20 C 0.5946(2) 0.19323(10) 0.74448(12) 0.0383(4) Uani 1 1 d . . .
C2 C 0.2982(3) 0.00804(11) 0.88718(13) 0.0450(5) Uani 1 1 d . . .
H2 H 0.3179 0.0555 0.8690 0.054 Uiso 1 1 calc R . .
C5 C 0.2363(3) -0.13166(11) 0.94172(12) 0.0438(5) Uani 1 1 d . . .
H5 H 0.2151 -0.1787 0.9605 0.053 Uiso 1 1 calc R . .
C6 C 0.4004(2) -0.11358(9) 0.92482(11) 0.0350(4) Uani 1 1 d . . .
C7 C 0.5405(3) -0.16892(9) 0.93527(12) 0.0381(4) Uani 1 1 d . . .
C15 C 0.5696(2) 0.12010(10) 0.76938(12) 0.0378(4) Uani 1 1 d . . .
C21 C 0.6765(2) 0.24876(10) 0.80120(12) 0.0379(4) Uani 1 1 d . . .
C1 C 0.4309(2) -0.04236(9) 0.89574(11) 0.0362(4) Uani 1 1 d . . .
C12 C 0.8799(5) -0.2348(3) 1.2487(2) 0.1094(15) Uani 1 1 d . . .
H12 H 0.9244 -0.2246 1.3004 0.131 Uiso 1 1 calc R . .
C11 C 0.7775(4) -0.2951(2) 1.2330(2) 0.0944(11) Uani 1 1 d . . .
H11 H 0.7541 -0.3265 1.2741 0.113 Uiso 1 1 calc R . .
C13 C 0.9160(4) -0.18955(19) 1.1866(3) 0.0945(11) Uani 1 1 d . . .
H13 H 0.9870 -0.1491 1.1965 0.113 Uiso 1 1 calc R . .
C26 C 0.5465(4) 0.54688(16) 0.8899(2) 0.0852(10) Uani 1 1 d . . .
H26 H 0.4858 0.5877 0.9048 0.102 Uiso 1 1 calc R . .
C25 C 0.6777(5) 0.51992(17) 0.9399(2) 0.0882(10) Uani 1 1 d . . .
H25 H 0.7064 0.5424 0.9888 0.106 Uiso 1 1 calc R . .
C14 C 0.8482(4) -0.20371(14) 1.1106(2) 0.0729(8) Uani 1 1 d . . .
H14 H 0.8737 -0.1728 1.0695 0.088 Uiso 1 1 calc R . .
C10 C 0.7090(3) -0.30943(16) 1.15607(17) 0.0675(7) Uani 1 1 d . . .
H10 H 0.6399 -0.3505 1.1459 0.081 Uiso 1 1 calc R . .
C8 C 0.6556(4) -0.27567(12) 1.01203(15) 0.0642(7) Uani 1 1 d . . .
H8A H 0.7388 -0.2744 0.9735 0.077 Uiso 1 1 calc R . .
H8B H 0.6026 -0.3240 1.0094 0.077 Uiso 1 1 calc R . .
C27 C 0.5047(3) 0.51365(13) 0.81788(18) 0.0670(7) Uani 1 1 d . . .
H27 H 0.4148 0.5317 0.7841 0.080 Uiso 1 1 calc R . .
C24 C 0.7681(4) 0.45898(13) 0.91759(16) 0.0647(7) Uani 1 1 d . . .
H24 H 0.8565 0.4405 0.9520 0.078 Uiso 1 1 calc R . .
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
C15 S2 S1 105.51(6) . . ?
C21 N2 C22 120.56(18) . . ?
C21 N2 H15 119.7 . . ?
C22 N2 H15 119.7 . . ?
N2 C22 C23 114.84(16) . . ?
N2 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N2 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C1 S1 S2 104.71(6) . . ?
C24 C23 C28 118.5(2) . . ?
C24 C23 C22 119.62(19) . . ?
C28 C23 C22 121.7(2) . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 C8 121.1(2) . . ?
C10 C9 C8 120.2(2) . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C7 N1 C8 122.8(2) . . ?
C7 N1 H1 118.6 . . ?
C8 N1 H1 118.6 . . ?
C17 C16 C15 121.08(19) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.78(19) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 118.59(17) . . ?
C19 C20 C21 120.96(17) . . ?
C15 C20 C21 120.40(18) . . ?
C3 C2 C1 120.98(19) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C5 C6 121.80(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.63(17) . . ?
C5 C6 C7 120.99(17) . . ?
C1 C6 C7 120.36(17) . . ?
O1 C7 N1 123.32(18) . . ?
O1 C7 C6 120.89(17) . . ?
N1 C7 C6 115.79(19) . . ?
C16 C15 C20 119.06(18) . . ?
C16 C15 S2 121.74(15) . . ?
C20 C15 S2 119.20(14) . . ?
O2 C21 N2 122.05(18) . . ?
O2 C21 C20 121.30(17) . . ?
N2 C21 C20 116.64(18) . . ?
C2 C1 C6 119.01(18) . . ?
C2 C1 S1 121.75(15) . . ?
C6 C1 S1 119.23(14) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N1 C8 C9 110.64(18) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
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
S2 C15 1.797(2) . ?
S2 S1 2.0465(9) . ?
N2 C21 1.341(2) . ?
N2 C22 1.456(2) . ?
N2 H15 0.8600 . ?
C22 C23 1.511(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
S1 C1 1.797(2) . ?
O2 C21 1.237(2) . ?
O1 C7 1.236(3) . ?
C23 C24 1.378(3) . ?
C23 C28 1.380(3) . ?
C9 C14 1.379(4) . ?
C9 C10 1.381(3) . ?
C9 C8 1.509(3) . ?
C28 C27 1.380(3) . ?
C28 H28 0.9300 . ?
N1 C7 1.339(3) . ?
N1 C8 1.457(3) . ?
N1 H1 0.8600 . ?
C16 C17 1.379(3) . ?
C16 C15 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C3 C2 1.379(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9300 . ?
C20 C15 1.409(2) . ?
C20 C21 1.495(3) . ?
C2 C1 1.390(3) . ?
C2 H2 0.9300 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9300 . ?
C6 C1 1.409(2) . ?
C6 C7 1.495(3) . ?
C12 C11 1.372(5) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C11 C10 1.384(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.368(5) . ?
C13 H13 0.9300 . ?
C26 C25 1.367(5) . ?
C26 C27 1.370(4) . ?
C26 H26 0.9300 . ?
C25 C24 1.387(4) . ?
C25 H25 0.9300 . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
