#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:29:58 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718160.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_7718160
loop_
_publ_author_name
'Ishizuka, Tomoya'
'Hamaguchi, Asuka'
'Hayashi, Yuki'
'Tsukakoshi, Yuto'
'Kotani, Hiroaki'
'Kawanishi, Takuya'
'Kojima, Takahiko'
_publ_section_title
;
 Photocatalytic CO₂ reduction catalysed by 3d transition metal
 complexes bearing an S₂N₂ ancillary ligand equipped
 with pyridine pendants as binding sites for Lewis acids.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5319
_journal_page_last               5326
_journal_paper_doi               10.1039/d4dt02922d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C14 H20 Cl2 Mn N2 O10 S2'
_chemical_formula_weight         566.28
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.060(9)
_cell_angle_beta                 91.661(9)
_cell_angle_gamma                118.443(6)
_cell_formula_units_Z            2
_cell_length_a                   10.581(7)
_cell_length_b                   11.018(7)
_cell_length_c                   11.389(13)
_cell_measurement_reflns_used    48.76
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.25
_cell_volume                     1075.9(16)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5783
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.662
_diffrn_reflns_theta_min         1.940
_exptl_absorpt_coefficient_mu    1.111
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       platelet
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.180
_refine_diff_density_max         4.599
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1288P)²+17.5602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2903
_refine_ls_wR_factor_ref         0.2919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4301
_reflns_number_total             4577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02922d2.cif
_cod_data_source_block           Tsuka6
_cod_depositor_comments
'Adding full bibliography for 7718159--7718161.cif.'
_cod_original_cell_volume        1076.0(15)
_cod_database_code               7718160
_shelx_shelxl_version_number     2017/1
_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   0.585
_shelx_estimated_absorpt_t_max   0.825
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
Mn1 Mn 0.26096(11) 0.49950(12) 0.75603(11) 0.0214(3) Uani 1 1 d D . . . .
Cl1 Cl 0.7852(2) 0.7410(2) 0.93306(19) 0.0267(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4643(2) 0.7465(2) 0.4460(2) 0.0273(4) Uani 1 1 d . . . . .
S1 S 0.13133(19) 0.6073(2) 0.65761(18) 0.0230(4) Uani 1 1 d . . . . .
S2 S 0.0224(2) 0.3855(2) 0.84181(19) 0.0236(4) Uani 1 1 d . . . . .
O1 O 0.3728(7) 0.4247(8) 0.8434(7) 0.0365(15) Uani 1 1 d D . . . .
H1 H 0.398(10) 0.367(9) 0.795(4) 0.055 Uiso 1 1 d D U . . .
H2 H 0.329(6) 0.376(10) 0.889(8) 0.055 Uiso 1 1 d D U . . .
O2 O 0.4466(6) 0.5843(7) 0.6751(6) 0.0315(13) Uani 1 1 d D . . . .
H4 H 0.5309(17) 0.630(11) 0.718(3) 0.047 Uiso 1 1 d D U . . .
H3 H 0.443(4) 0.552(10) 0.600(2) 0.047 Uiso 1 1 d D U . . .
O3 O 0.9372(7) 0.7974(7) 0.9290(8) 0.0419(16) Uani 1 1 d . . . . .
O4 O 0.7701(10) 0.8106(12) 1.0564(8) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.7191(7) 0.7687(7) 0.8438(6) 0.0367(14) Uani 1 1 d . . . . .
O6 O 0.7112(7) 0.5830(7) 0.9012(8) 0.0475(19) Uani 1 1 d . . . . .
O7 O 0.5424(7) 0.7562(8) 0.3437(6) 0.0389(15) Uani 1 1 d . . . . .
O8 O 0.5701(9) 0.8379(10) 0.5625(7) 0.0521(19) Uani 1 1 d . . . . .
O9 O 0.3649(7) 0.7976(8) 0.4375(9) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.3844(8) 0.5943(7) 0.4398(7) 0.0422(16) Uani 1 1 d . . . . .
N1 N 0.3244(7) 0.7138(7) 0.9183(6) 0.0228(13) Uani 1 1 d . . . . .
N2 N 0.1113(7) 0.2835(7) 0.5881(6) 0.0230(13) Uani 1 1 d . . . . .
C1 C 0.3910(9) 0.7392(9) 1.0349(9) 0.0300(17) Uani 1 1 d . . . . .
H5 H 0.421021 0.672455 1.041216 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4168(9) 0.8566(10) 1.1435(8) 0.0331(18) Uani 1 1 d . . . . .
H6 H 0.463726 0.871123 1.223357 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3721(10) 0.9552(9) 1.1340(9) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.387804 1.037418 1.207461 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3056(8) 0.9303(9) 1.0167(9) 0.0295(17) Uani 1 1 d . . . . .
H8 H 0.275170 0.996078 1.008374 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2823(8) 0.8091(8) 0.9098(8) 0.0241(15) Uani 1 1 d . . . . .
C6 C 0.2151(8) 0.7899(8) 0.7826(8) 0.0262(16) Uani 1 1 d . . . . .
H9 H 0.292950 0.861546 0.753421 0.031 Uiso 1 1 calc R U . . .
H10 H 0.139442 0.818627 0.794726 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0499(8) 0.5086(9) 0.6875(8) 0.0253(15) Uani 1 1 d . . . . .
H11 H -0.100349 0.563620 0.683487 0.030 Uiso 1 1 calc R U . . .
H12 H -0.106034 0.409020 0.616722 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0606(8) 0.4849(8) 0.8109(8) 0.0222(14) Uani 1 1 d . . . . .
H13 H -0.166280 0.429802 0.812378 0.027 Uiso 1 1 calc R U . . .
H14 H -0.014620 0.584254 0.881822 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0801(9) 0.2040(9) 0.7108(9) 0.0302(17) Uani 1 1 d . . . . .
H15 H -0.079334 0.128871 0.739851 0.036 Uiso 1 1 calc R U . . .
H16 H -0.183820 0.178018 0.691886 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0269(8) 0.1891(8) 0.5885(8) 0.0221(14) Uani 1 1 d . . . . .
C11 C -0.1245(9) 0.0705(8) 0.4763(8) 0.0283(16) Uani 1 1 d . . . . .
H17 H -0.223554 0.005983 0.477676 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0783(10) 0.0471(9) 0.3652(9) 0.0313(17) Uani 1 1 d . . . . .
H18 H -0.143400 -0.034872 0.289083 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0638(10) 0.1439(9) 0.3652(8) 0.0301(17) Uani 1 1 d . . . . .
H19 H 0.098819 0.131377 0.288802 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1564(9) 0.2613(9) 0.4793(8) 0.0284(16) Uani 1 1 d . . . . .
H20 H 0.255366 0.327886 0.479437 0.034 Uiso 1 1 calc R 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O2 86.1(2) . . ?
O1 Mn1 N1 98.9(3) . . ?
O2 Mn1 N1 97.6(2) . . ?
O1 Mn1 N2 98.7(3) . . ?
O2 Mn1 N2 98.5(2) . . ?
N1 Mn1 N2 156.8(2) . . ?
O1 Mn1 S2 95.75(18) . . ?
O2 Mn1 S2 176.54(19) . . ?
N1 Mn1 S2 85.03(18) . . ?
N2 Mn1 S2 78.37(18) . . ?
O1 Mn1 S1 176.8(2) . . ?
O2 Mn1 S1 93.33(18) . . ?
N1 Mn1 S1 78.04(18) . . ?
N2 Mn1 S1 84.45(18) . . ?
S2 Mn1 S1 84.97(8) . . ?
O5 Cl1 O4 109.4(5) . . ?
O5 Cl1 O3 109.1(4) . . ?
O4 Cl1 O3 110.9(5) . . ?
O5 Cl1 O6 108.9(4) . . ?
O4 Cl1 O6 108.6(5) . . ?
O3 Cl1 O6 109.9(4) . . ?
O8 Cl2 O9 110.5(5) . . ?
O8 Cl2 O10 108.3(5) . . ?
O9 Cl2 O10 110.0(4) . . ?
O8 Cl2 O7 107.7(4) . . ?
O9 Cl2 O7 109.2(5) . . ?
O10 Cl2 O7 111.0(4) . . ?
C6 S1 C7 103.5(4) . . ?
C6 S1 Mn1 98.1(3) . . ?
C7 S1 Mn1 99.1(3) . . ?
C8 S2 C9 102.9(4) . . ?
C8 S2 Mn1 99.7(2) . . ?
C9 S2 Mn1 98.3(3) . . ?
Mn1 O1 H1 117(2) . . ?
Mn1 O1 H2 118(2) . . ?
H1 O1 H2 101(3) . . ?
Mn1 O2 H4 121(2) . . ?
Mn1 O2 H3 123(2) . . ?
H4 O2 H3 112(3) . . ?
C5 N1 C1 118.2(7) . . ?
C5 N1 Mn1 122.7(5) . . ?
C1 N1 Mn1 118.4(5) . . ?
C14 N2 C10 118.9(7) . . ?
C14 N2 Mn1 118.0(5) . . ?
C10 N2 Mn1 122.4(5) . . ?
N1 C1 C2 123.0(8) . . ?
N1 C1 H5 118.5 . . ?
C2 C1 H5 118.5 . . ?
C1 C2 C3 118.4(8) . . ?
C1 C2 H6 120.8 . . ?
C3 C2 H6 120.8 . . ?
C4 C3 C2 118.7(8) . . ?
C4 C3 H7 120.6 . . ?
C2 C3 H7 120.6 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H8 119.9 . . ?
C5 C4 H8 119.9 . . ?
N1 C5 C4 121.4(8) . . ?
N1 C5 C6 120.1(7) . . ?
C4 C5 C6 118.5(7) . . ?
C5 C6 S1 117.3(5) . . ?
C5 C6 H9 108.0 . . ?
S1 C6 H9 108.0 . . ?
C5 C6 H10 108.0 . . ?
S1 C6 H10 108.0 . . ?
H9 C6 H10 107.2 . . ?
C8 C7 S1 118.2(5) . . ?
C8 C7 H11 107.8 . . ?
S1 C7 H11 107.8 . . ?
C8 C7 H12 107.8 . . ?
S1 C7 H12 107.8 . . ?
H11 C7 H12 107.1 . . ?
C7 C8 S2 116.9(5) . . ?
C7 C8 H13 108.1 . . ?
S2 C8 H13 108.1 . . ?
C7 C8 H14 108.1 . . ?
S2 C8 H14 108.1 . . ?
H13 C8 H14 107.3 . . ?
C10 C9 S2 117.0(5) . . ?
C10 C9 H15 108.1 . . ?
S2 C9 H15 108.1 . . ?
C10 C9 H16 108.1 . . ?
S2 C9 H16 108.1 . . ?
H15 C9 H16 107.3 . . ?
N2 C10 C11 120.9(7) . . ?
N2 C10 C9 120.8(7) . . ?
C11 C10 C9 118.3(7) . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H17 119.9 . . ?
C10 C11 H17 119.9 . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 H18 120.7 . . ?
C13 C12 H18 120.7 . . ?
C12 C13 C14 118.8(8) . . ?
C12 C13 H19 120.6 . . ?
C14 C13 H19 120.6 . . ?
N2 C14 C13 122.5(7) . . ?
N2 C14 H20 118.8 . . ?
C13 C14 H20 118.8 . . ?
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
Mn1 O1 2.114(6) . ?
Mn1 O2 2.121(6) . ?
Mn1 N1 2.238(7) . ?
Mn1 N2 2.256(7) . ?
Mn1 S2 2.613(2) . ?
Mn1 S1 2.623(2) . ?
Cl1 O5 1.408(6) . ?
Cl1 O4 1.420(9) . ?
Cl1 O3 1.430(6) . ?
Cl1 O6 1.431(7) . ?
Cl2 O8 1.413(8) . ?
Cl2 O9 1.424(6) . ?
Cl2 O10 1.449(6) . ?
Cl2 O7 1.451(7) . ?
S1 C6 1.794(8) . ?
S1 C7 1.807(8) . ?
S2 C8 1.802(7) . ?
S2 C9 1.814(9) . ?
O1 H1 0.85(2) . ?
O1 H2 0.85(2) . ?
O2 H4 0.820(18) . ?
O2 H3 0.809(18) . ?
N1 C5 1.349(9) . ?
N1 C1 1.361(11) . ?
N2 C14 1.330(11) . ?
N2 C10 1.332(9) . ?
C1 C2 1.371(13) . ?
C1 H5 0.9500 . ?
C2 C3 1.406(13) . ?
C2 H6 0.9500 . ?
C3 C4 1.371(13) . ?
C3 H7 0.9500 . ?
C4 C5 1.390(12) . ?
C4 H8 0.9500 . ?
C5 C6 1.498(11) . ?
C6 H9 0.9900 . ?
C6 H10 0.9900 . ?
C7 C8 1.509(11) . ?
C7 H11 0.9900 . ?
C7 H12 0.9900 . ?
C8 H13 0.9900 . ?
C8 H14 0.9900 . ?
C9 C10 1.506(11) . ?
C9 H15 0.9900 . ?
C9 H16 0.9900 . ?
C10 C11 1.398(11) . ?
C11 C12 1.360(13) . ?
C11 H17 0.9500 . ?
C12 C13 1.368(12) . ?
C12 H18 0.9500 . ?
C13 C14 1.394(12) . ?
C13 H19 0.9500 . ?
C14 H20 0.9500 . ?
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
C5 N1 C1 C2 0.2(11) . . . . ?
Mn1 N1 C1 C2 -171.2(6) . . . . ?
N1 C1 C2 C3 0.1(12) . . . . ?
C1 C2 C3 C4 -0.3(12) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C1 N1 C5 C4 -0.1(11) . . . . ?
Mn1 N1 C5 C4 170.8(5) . . . . ?
C1 N1 C5 C6 177.1(7) . . . . ?
Mn1 N1 C5 C6 -11.9(9) . . . . ?
C3 C4 C5 N1 -0.1(11) . . . . ?
C3 C4 C5 C6 -177.4(7) . . . . ?
N1 C5 C6 S1 22.7(9) . . . . ?
C4 C5 C6 S1 -160.0(6) . . . . ?
C7 S1 C6 C5 82.3(6) . . . . ?
Mn1 S1 C6 C5 -19.2(6) . . . . ?
C6 S1 C7 C8 -62.8(6) . . . . ?
Mn1 S1 C7 C8 37.8(6) . . . . ?
S1 C7 C8 S2 -58.0(7) . . . . ?
C9 S2 C8 C7 -61.4(6) . . . . ?
Mn1 S2 C8 C7 39.6(6) . . . . ?
C8 S2 C9 C10 85.7(6) . . . . ?
Mn1 S2 C9 C10 -16.4(6) . . . . ?
C14 N2 C10 C11 -1.4(10) . . . . ?
Mn1 N2 C10 C11 168.6(5) . . . . ?
C14 N2 C10 C9 176.1(7) . . . . ?
Mn1 N2 C10 C9 -13.9(9) . . . . ?
S2 C9 C10 N2 21.6(10) . . . . ?
S2 C9 C10 C11 -160.8(6) . . . . ?
N2 C10 C11 C12 1.9(11) . . . . ?
C9 C10 C11 C12 -175.7(7) . . . . ?
C10 C11 C12 C13 -1.6(11) . . . . ?
C11 C12 C13 C14 1.0(12) . . . . ?
C10 N2 C14 C13 0.8(11) . . . . ?
Mn1 N2 C14 C13 -169.6(6) . . . . ?
C12 C13 C14 N2 -0.6(12) . . . . ?
