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#$Date: 2022-10-07 00:54:58 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130818.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_7130818
loop_
_publ_author_name
'Song, Li-Cheng'
'Zhang, Zhen-Qing'
'Liu, Bei-Bei'
'Wang, Yin-Peng'
'Chen, Shuai'
_publ_section_title
;
 Biomimetic Models of [Fe]-Hydrogenase Featuring a
 2-Acylphenylthiomethyl-6-R-pyridine (R = H or OMe) Ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04523K
_journal_year                    2022
_chemical_formula_sum            'C15 H10 Fe I N O3 S'
_chemical_formula_weight         467.05
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.00(3)
_cell_angle_beta                 94.52(3)
_cell_angle_gamma                119.13(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2779(17)
_cell_length_b                   8.2797(17)
_cell_length_c                   13.137(3)
_cell_measurement_reflns_used    2859
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8904
_cell_measurement_theta_min      2.8221
_cell_volume                     782.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9225
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.852
_diffrn_reflns_theta_min         2.822
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0400
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2751
_reflns_number_total             3661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04523k2.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        782.5(3)
_cod_database_code               7130818
_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.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.913
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
I1 I 0.78487(4) 0.65608(4) 0.94835(2) 0.01765(11) Uani 1 1 d . . . . .
Fe1 Fe 0.64474(9) 0.65975(9) 0.75437(5) 0.01144(17) Uani 1 1 d . . . . .
S1 S 0.90003(16) 0.93134(16) 0.73322(9) 0.0151(3) Uani 1 1 d . . . . .
O1 O 0.8248(5) 0.4581(5) 0.6836(3) 0.0306(10) Uani 1 1 d . . . . .
O2 O 0.3083(5) 0.3083(5) 0.7700(3) 0.0314(10) Uani 1 1 d . . . . .
O3 O 0.3881(5) 0.5635(5) 0.5766(3) 0.0270(9) Uani 1 1 d . . . . .
N1 N 0.5431(5) 0.8189(5) 0.8073(3) 0.0149(9) Uani 1 1 d . . . . .
C1 C 0.7507(7) 0.5366(7) 0.7097(4) 0.0192(11) Uani 1 1 d . U . . .
C2 C 0.4390(7) 0.4457(7) 0.7661(4) 0.0182(11) Uani 1 1 d . U . . .
C5 C 0.3619(8) 0.7511(8) 0.8230(4) 0.0256(11) Uani 1 1 d . U . . .
H5 H 0.278457 0.623471 0.805497 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2915(8) 0.8569(8) 0.8628(4) 0.0314(12) Uani 1 1 d . U . . .
H6 H 0.163402 0.803348 0.872412 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4130(9) 1.0434(8) 0.8885(4) 0.0324(12) Uani 1 1 d . U . . .
H7 H 0.370018 1.118970 0.918372 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5968(8) 1.1180(8) 0.8701(4) 0.0285(12) Uani 1 1 d . U . . .
H8 H 0.680889 1.246469 0.884416 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6568(7) 1.0022(7) 0.8303(4) 0.0209(10) Uani 1 1 d . U . . .
C4 C 0.8597(7) 1.0779(7) 0.8192(4) 0.0221(11) Uani 1 1 d . U . . .
H4A H 0.926472 1.089865 0.887220 0.027 Uiso 1 1 calc R U . . .
H4B H 0.910614 1.203065 0.792990 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8291(7) 0.9817(7) 0.6122(4) 0.0167(10) Uani 1 1 d . U . . .
C11 C 0.9389(7) 1.1492(7) 0.5682(4) 0.0210(11) Uani 1 1 d . U . . .
H11 H 1.052945 1.241836 0.602879 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8749(7) 1.1749(7) 0.4722(4) 0.0236(11) Uani 1 1 d . U . . .
H12 H 0.945678 1.287907 0.441128 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7125(8) 1.0410(7) 0.4216(4) 0.0268(12) Uani 1 1 d . U . . .
H13 H 0.672980 1.060774 0.355447 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6044(7) 0.8758(7) 0.4661(4) 0.0233(11) Uani 1 1 d . U . . .
H14 H 0.492018 0.782850 0.430059 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6604(7) 0.8468(7) 0.5630(4) 0.0170(10) Uani 1 1 d . U . . .
C3 C 0.5423(7) 0.6739(7) 0.6167(4) 0.0170(10) Uani 1 1 d . 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'
Fe Fe 0.3463 0.8444 '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'
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 Fe1 C2 89.4(2) . . ?
C1 Fe1 C3 93.6(2) . . ?
C2 Fe1 C3 89.4(2) . . ?
C1 Fe1 N1 175.5(2) . . ?
C2 Fe1 N1 94.9(2) . . ?
C3 Fe1 N1 87.54(17) . . ?
C1 Fe1 S1 90.77(17) . . ?
C2 Fe1 S1 177.66(16) . . ?
C3 Fe1 S1 88.25(16) . . ?
N1 Fe1 S1 84.92(12) . . ?
C1 Fe1 I1 89.22(17) . . ?
C2 Fe1 I1 91.75(16) . . ?
C3 Fe1 I1 176.92(14) . . ?
N1 Fe1 I1 89.52(11) . . ?
S1 Fe1 I1 90.58(6) . . ?
C10 S1 C4 101.5(2) . . ?
C10 S1 Fe1 99.59(18) . . ?
C4 S1 Fe1 98.37(18) . . ?
C9 N1 C5 116.5(4) . . ?
C9 N1 Fe1 120.4(3) . . ?
C5 N1 Fe1 123.1(3) . . ?
O1 C1 Fe1 177.5(5) . . ?
O2 C2 Fe1 177.6(5) . . ?
N1 C5 C6 123.8(5) . . ?
N1 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 118.2(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.2(5) . . ?
N1 C9 C4 117.3(4) . . ?
C8 C9 C4 119.3(5) . . ?
C9 C4 S1 112.0(3) . . ?
C9 C4 H4A 109.2 . . ?
S1 C4 H4A 109.2 . . ?
C9 C4 H4B 109.2 . . ?
S1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C15 C10 C11 121.6(5) . . ?
C15 C10 S1 116.9(4) . . ?
C11 C10 S1 121.6(4) . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 118.8(5) . . ?
C14 C15 C3 121.8(5) . . ?
C10 C15 C3 119.3(4) . . ?
O3 C3 C15 118.9(4) . . ?
O3 C3 Fe1 125.2(4) . . ?
C15 C3 Fe1 115.7(3) . . ?
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 Fe1 2.7224(10) . ?
Fe1 C1 1.756(5) . ?
Fe1 C2 1.783(5) . ?
Fe1 C3 1.966(5) . ?
Fe1 N1 2.017(4) . ?
Fe1 S1 2.2556(17) . ?
S1 C10 1.777(5) . ?
S1 C4 1.807(5) . ?
O1 C1 1.152(5) . ?
O2 C2 1.131(6) . ?
O3 C3 1.218(6) . ?
N1 C9 1.352(6) . ?
N1 C5 1.357(6) . ?
C5 C6 1.381(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C4 1.501(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C15 1.389(7) . ?
C10 C11 1.403(6) . ?
C11 C12 1.390(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C3 1.512(7) . ?
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
C9 N1 C5 C6 -1.8(7) . . . . ?
Fe1 N1 C5 C6 177.4(4) . . . . ?
N1 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C8 2.3(8) . . . . ?
C6 C7 C8 C9 -2.7(8) . . . . ?
C5 N1 C9 C8 1.4(7) . . . . ?
Fe1 N1 C9 C8 -177.8(4) . . . . ?
C5 N1 C9 C4 176.6(4) . . . . ?
Fe1 N1 C9 C4 -2.6(6) . . . . ?
C7 C8 C9 N1 0.8(8) . . . . ?
C7 C8 C9 C4 -174.3(5) . . . . ?
N1 C9 C4 S1 21.8(5) . . . . ?
C8 C9 C4 S1 -162.8(4) . . . . ?
C10 S1 C4 C9 74.9(4) . . . . ?
Fe1 S1 C4 C9 -26.8(4) . . . . ?
C4 S1 C10 C15 -106.0(4) . . . . ?
Fe1 S1 C10 C15 -5.4(4) . . . . ?
C4 S1 C10 C11 74.4(4) . . . . ?
Fe1 S1 C10 C11 175.0(4) . . . . ?
C15 C10 C11 C12 -1.2(7) . . . . ?
S1 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C11 C12 C13 C14 1.3(8) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C14 C15 C10 -2.7(7) . . . . ?
C13 C14 C15 C3 176.6(4) . . . . ?
C11 C10 C15 C14 3.0(7) . . . . ?
S1 C10 C15 C14 -176.6(4) . . . . ?
C11 C10 C15 C3 -176.3(4) . . . . ?
S1 C10 C15 C3 4.1(6) . . . . ?
C14 C15 C3 O3 -5.2(7) . . . . ?
C10 C15 C3 O3 174.1(4) . . . . ?
C14 C15 C3 Fe1 -179.4(4) . . . . ?
C10 C15 C3 Fe1 -0.1(6) . . . . ?
