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#$Date: 2021-12-20 12:23:28 +0200 (Mon, 20 Dec 2021) $
#$Revision: 271534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565807.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_1565807
loop_
_publ_author_name
'Li, Guo-Qiang'
'Chen, Chong'
'Ji, Jiao'
'Jia, Ai-Quan'
'Zhang, Qian-Feng'
_publ_section_title
;
 Ruthenium(II) complexes with α- or β-dithionaphthoato ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119173
_journal_paper_doi               10.1016/j.ica.2019.119173
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C30 H26 Ru S4'
_chemical_formula_weight         615.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.172(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.203(4)
_cell_length_b                   14.195(4)
_cell_length_c                   11.802(3)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.25
_cell_volume                     2710.3(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16843
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.842
_exptl_transmission_factor_min   0.787
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0356
_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)+(0.0790P)²+0.8533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4491
_reflns_number_total             6191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565807
_shelx_shelxl_version_number     2014/7
_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   0.767
_shelx_estimated_absorpt_t_max   0.847
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.85200(2) 0.15295(2) 0.75877(2) 0.03330(10) Uani 1 1 d . . . . .
S1 S 0.85191(6) 0.29856(6) 0.86313(6) 0.0431(2) Uani 1 1 d . . . . .
S2 S 0.79809(5) 0.27441(6) 0.63671(6) 0.03920(19) Uani 1 1 d . . . . .
S3 S 0.71787(6) 0.12007(7) 0.82414(8) 0.0487(2) Uani 1 1 d . . . . .
S4 S 0.78431(5) 0.04312(6) 0.63241(7) 0.0424(2) Uani 1 1 d . . . . .
C1 C 0.9814(2) 0.1928(3) 0.7299(3) 0.0442(8) Uani 1 1 d . . . . .
H1 H 0.9871 0.2557 0.6970 0.053 Uiso 1 1 calc R U . . .
C2 C 1.0406(3) 0.1740(3) 0.8325(3) 0.0590(10) Uani 1 1 d . . . . .
H2A H 1.0786 0.1244 0.8133 0.071 Uiso 1 1 calc R U . . .
H2B H 1.0729 0.2304 0.8488 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9981(3) 0.1453(3) 0.9388(3) 0.0553(10) Uani 1 1 d . . . . .
H3A H 1.0343 0.1033 0.9831 0.066 Uiso 1 1 calc R U . . .
H3B H 0.9897 0.2011 0.9843 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9157(2) 0.0971(2) 0.9154(3) 0.0455(8) Uani 1 1 d . . . . .
H4 H 0.8811 0.0955 0.9809 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9022(2) 0.0226(2) 0.8408(3) 0.0461(8) Uani 1 1 d . . . . .
H5 H 0.8595 -0.0215 0.8633 0.055 Uiso 1 1 calc R U . . .
C6 C 0.9696(3) -0.0234(3) 0.7739(3) 0.0585(10) Uani 1 1 d . . . . .
H6A H 0.9567 -0.0897 0.7637 0.070 Uiso 1 1 calc R U . . .
H6B H 1.0218 -0.0191 0.8180 0.070 Uiso 1 1 calc R U . . .
C7 C 0.9795(2) 0.0213(3) 0.6575(3) 0.0532(9) Uani 1 1 d . . . . .
H7A H 1.0366 0.0146 0.6381 0.064 Uiso 1 1 calc R U . . .
H7B H 0.9455 -0.0131 0.6014 0.064 Uiso 1 1 calc R U . . .
C8 C 0.9563(2) 0.1239(3) 0.6509(3) 0.0432(8) Uani 1 1 d . . . . .
H8 H 0.9479 0.1477 0.5732 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8081(2) 0.3506(2) 0.7463(3) 0.0367(7) Uani 1 1 d . . . . .
C10 C 0.78093(19) 0.4490(2) 0.7405(3) 0.0372(7) Uani 1 1 d . . . . .
C11 C 0.7980(2) 0.5084(2) 0.8299(3) 0.0409(7) Uani 1 1 d . . . . .
H11 H 0.8254 0.4849 0.8952 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7754(2) 0.6048(2) 0.8262(3) 0.0457(8) Uani 1 1 d . . . . .
C13 C 0.7988(3) 0.6682(3) 0.9154(4) 0.0614(11) Uani 1 1 d . . . . .
H13 H 0.8282 0.6459 0.9797 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7788(3) 0.7612(3) 0.9078(4) 0.0796(14) Uani 1 1 d . . . . .
H14 H 0.7951 0.8023 0.9662 0.096 Uiso 1 1 calc R U . . .
C15 C 0.7336(4) 0.7943(3) 0.8119(5) 0.0884(16) Uani 1 1 d . . . . .
H15 H 0.7195 0.8578 0.8076 0.106 Uiso 1 1 calc R U . . .
C16 C 0.7099(3) 0.7367(3) 0.7254(4) 0.0769(13) Uani 1 1 d . . . . .
H16 H 0.6795 0.7609 0.6629 0.092 Uiso 1 1 calc R U . . .
C17 C 0.7308(3) 0.6396(3) 0.7284(4) 0.0565(10) Uani 1 1 d . . . . .
C18 C 0.7114(3) 0.5762(3) 0.6385(3) 0.0600(10) Uani 1 1 d . . . . .
H18 H 0.6807 0.5975 0.5747 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7365(2) 0.4844(3) 0.6429(3) 0.0519(9) Uani 1 1 d . . . . .
H19 H 0.7244 0.4448 0.5814 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7006(2) 0.0493(2) 0.7105(3) 0.0429(8) Uani 1 1 d . . . . .
C21 C 0.6241(2) -0.0022(2) 0.6828(3) 0.0486(9) Uani 1 1 d . . . . .
C22 C 0.5576(3) -0.0017(3) 0.7569(4) 0.0750(13) Uani 1 1 d . . . . .
H22 H 0.5616 0.0335 0.8234 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4881(3) -0.0529(4) 0.7300(5) 0.0915(17) Uani 1 1 d . . . . .
H23 H 0.4450 -0.0514 0.7788 0.110 Uiso 1 1 calc R U . . .
C24 C 0.4794(3) -0.1072(4) 0.6323(5) 0.0720(13) Uani 1 1 d . . . . .
C25 C 0.4081(3) -0.1623(4) 0.6028(7) 0.104(2) Uani 1 1 d . . . . .
H25 H 0.3644 -0.1624 0.6506 0.125 Uiso 1 1 calc R U . . .
C26 C 0.4024(4) -0.2139(5) 0.5084(7) 0.118(3) Uani 1 1 d . . . . .
H26 H 0.3552 -0.2497 0.4920 0.141 Uiso 1 1 calc R U . . .
C27 C 0.4658(4) -0.2149(4) 0.4340(6) 0.111(2) Uani 1 1 d . . . . .
H27 H 0.4609 -0.2513 0.3685 0.133 Uiso 1 1 calc R U . . .
C28 C 0.5361(3) -0.1618(4) 0.4574(5) 0.0861(16) Uani 1 1 d . . . . .
H28 H 0.5783 -0.1617 0.4070 0.103 Uiso 1 1 calc R U . . .
C29 C 0.5440(2) -0.1084(3) 0.5568(4) 0.0605(11) Uani 1 1 d . . . . .
C30 C 0.6158(2) -0.0540(3) 0.5845(3) 0.0499(9) Uani 1 1 d . . . . .
H30 H 0.6583 -0.0534 0.5347 0.060 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
C8 Ru1 C4 94.48(13) . .
C8 Ru1 C1 36.75(13) . .
C4 Ru1 C1 79.54(13) . .
C8 Ru1 C5 79.77(13) . .
C4 Ru1 C5 36.43(13) . .
C1 Ru1 C5 87.29(14) . .
C8 Ru1 S2 93.05(9) . .
C4 Ru1 S2 154.54(9) . .
C1 Ru1 S2 92.34(9) . .
C5 Ru1 S2 168.44(9) . .
C8 Ru1 S4 81.83(10) . .
C4 Ru1 S4 117.75(10) . .
C1 Ru1 S4 118.51(9) . .
C5 Ru1 S4 82.67(10) . .
S2 Ru1 S4 87.39(4) . .
C8 Ru1 S3 152.48(10) . .
C4 Ru1 S3 92.91(10) . .
C1 Ru1 S3 169.62(9) . .
C5 Ru1 S3 90.82(10) . .
S2 Ru1 S3 91.54(3) . .
S4 Ru1 S3 71.29(3) . .
C8 Ru1 S1 118.49(10) . .
C4 Ru1 S1 83.89(9) . .
C1 Ru1 S1 83.51(10) . .
C5 Ru1 S1 120.21(10) . .
S2 Ru1 S1 71.16(3) . .
S4 Ru1 S1 150.37(3) . .
S3 Ru1 S1 88.64(3) . .
C9 S1 Ru1 88.28(11) . .
C9 S2 Ru1 89.07(11) . .
C20 S3 Ru1 88.51(12) . .
C20 S4 Ru1 88.89(13) . .
C8 C1 C2 123.7(4) . .
C8 C1 Ru1 71.40(19) . .
C2 C1 Ru1 113.1(2) . .
C3 C2 C1 114.1(3) . .
C4 C3 C2 114.0(3) . .
C5 C4 C3 124.6(3) . .
C5 C4 Ru1 72.09(18) . .
C3 C4 Ru1 110.9(2) . .
C4 C5 C6 124.2(4) . .
C4 C5 Ru1 71.48(18) . .
C6 C5 Ru1 112.7(2) . .
C5 C6 C7 113.6(3) . .
C8 C7 C6 114.2(3) . .
C1 C8 C7 125.5(3) . .
C1 C8 Ru1 71.86(19) . .
C7 C8 Ru1 110.3(2) . .
C10 C9 S1 124.6(2) . .
C10 C9 S2 124.0(2) . .
S1 C9 S2 111.37(18) . .
C11 C10 C19 118.7(3) . .
C11 C10 C9 120.3(3) . .
C19 C10 C9 120.9(3) . .
C10 C11 C12 122.1(3) . .
C17 C12 C11 118.8(3) . .
C17 C12 C13 119.1(3) . .
C11 C12 C13 122.1(3) . .
C14 C13 C12 120.9(4) . .
C13 C14 C15 119.5(5) . .
C16 C15 C14 121.7(4) . .
C15 C16 C17 120.8(4) . .
C18 C17 C12 118.2(3) . .
C18 C17 C16 123.8(4) . .
C12 C17 C16 118.0(4) . .
C19 C18 C17 121.7(4) . .
C18 C19 C10 120.5(4) . .
C21 C20 S4 123.4(3) . .
C21 C20 S3 125.3(3) . .
S4 C20 S3 111.2(2) . .
C30 C21 C22 118.6(4) . .
C30 C21 C20 120.0(3) . .
C22 C21 C20 121.4(4) . .
C23 C22 C21 119.8(5) . .
C22 C23 C24 122.3(4) . .
C23 C24 C29 119.1(4) . .
C23 C24 C25 123.6(5) . .
C29 C24 C25 117.3(6) . .
C26 C25 C24 121.6(6) . .
C25 C26 C27 121.0(6) . .
C28 C27 C26 120.0(6) . .
C27 C28 C29 120.0(6) . .
C28 C29 C24 120.0(4) . .
C28 C29 C30 121.7(4) . .
C24 C29 C30 118.3(4) . .
C21 C30 C29 121.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C8 2.211(3) .
Ru1 C4 2.214(3) .
Ru1 C1 2.217(3) .
Ru1 C5 2.222(3) .
Ru1 S2 2.3815(9) .
Ru1 S4 2.3825(9) .
Ru1 S3 2.3921(11) .
Ru1 S1 2.4061(10) .
S1 C9 1.686(3) .
S2 C9 1.687(3) .
S3 C20 1.687(4) .
S4 C20 1.684(3) .
C1 C8 1.395(5) .
C1 C2 1.526(5) .
C2 C3 1.520(5) .
C3 C4 1.512(5) .
C4 C5 1.387(5) .
C5 C6 1.529(5) .
C6 C7 1.529(5) .
C7 C8 1.506(5) .
C9 C10 1.465(4) .
C10 C11 1.367(5) .
C10 C19 1.417(4) .
C11 C12 1.417(4) .
C12 C17 1.416(5) .
C12 C13 1.420(5) .
C13 C14 1.361(5) .
C14 C15 1.395(7) .
C15 C16 1.348(7) .
C16 C17 1.419(5) .
C17 C18 1.414(6) .
C18 C19 1.365(5) .
C20 C21 1.459(5) .
C21 C30 1.374(5) .
C21 C22 1.425(5) .
C22 C23 1.363(7) .
C23 C24 1.387(7) .
C24 C29 1.412(6) .
C24 C25 1.424(7) .
C25 C26 1.332(9) .
C26 C27 1.387(9) .
C27 C28 1.382(7) .
C28 C29 1.397(7) .
C29 C30 1.418(5) .
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
C8 C1 C2 C3 -90.7(4) . . . .
Ru1 C1 C2 C3 -8.3(4) . . . .
C1 C2 C3 C4 27.3(5) . . . .
C2 C3 C4 C5 49.5(5) . . . .
C2 C3 C4 Ru1 -32.7(4) . . . .
C3 C4 C5 C6 1.9(5) . . . .
Ru1 C4 C5 C6 105.3(3) . . . .
C3 C4 C5 Ru1 -103.4(3) . . . .
C4 C5 C6 C7 -90.7(4) . . . .
Ru1 C5 C6 C7 -8.3(4) . . . .
C5 C6 C7 C8 28.6(5) . . . .
C2 C1 C8 C7 3.4(5) . . . .
Ru1 C1 C8 C7 -102.4(3) . . . .
C2 C1 C8 Ru1 105.8(3) . . . .
C6 C7 C8 C1 47.1(5) . . . .
C6 C7 C8 Ru1 -34.6(4) . . . .
Ru1 S1 C9 C10 176.1(3) . . . .
Ru1 S1 C9 S2 -3.02(17) . . . .
Ru1 S2 C9 C10 -176.1(3) . . . .
Ru1 S2 C9 S1 3.05(17) . . . .
S1 C9 C10 C11 6.9(5) . . . .
S2 C9 C10 C11 -174.1(3) . . . .
S1 C9 C10 C19 -173.0(3) . . . .
S2 C9 C10 C19 6.0(5) . . . .
C19 C10 C11 C12 -2.3(5) . . . .
C9 C10 C11 C12 177.7(3) . . . .
C10 C11 C12 C17 2.5(5) . . . .
C10 C11 C12 C13 -174.9(3) . . . .
C17 C12 C13 C14 0.2(6) . . . .
C11 C12 C13 C14 177.6(4) . . . .
C12 C13 C14 C15 0.9(8) . . . .
C13 C14 C15 C16 -0.8(8) . . . .
C14 C15 C16 C17 -0.5(8) . . . .
C11 C12 C17 C18 -0.3(5) . . . .
C13 C12 C17 C18 177.2(4) . . . .
C11 C12 C17 C16 -178.9(4) . . . .
C13 C12 C17 C16 -1.4(6) . . . .
C15 C16 C17 C18 -176.9(5) . . . .
C15 C16 C17 C12 1.6(7) . . . .
C12 C17 C18 C19 -2.0(6) . . . .
C16 C17 C18 C19 176.6(4) . . . .
C17 C18 C19 C10 2.2(6) . . . .
C11 C10 C19 C18 0.0(5) . . . .
C9 C10 C19 C18 179.9(3) . . . .
Ru1 S4 C20 C21 178.5(3) . . . .
Ru1 S4 C20 S3 -2.56(17) . . . .
Ru1 S3 C20 C21 -178.6(3) . . . .
Ru1 S3 C20 S4 2.55(17) . . . .
S4 C20 C21 C30 -4.6(5) . . . .
S3 C20 C21 C30 176.6(3) . . . .
S4 C20 C21 C22 174.1(3) . . . .
S3 C20 C21 C22 -4.6(5) . . . .
C30 C21 C22 C23 0.8(7) . . . .
C20 C21 C22 C23 -178.0(4) . . . .
C21 C22 C23 C24 0.6(8) . . . .
C22 C23 C24 C29 -1.2(8) . . . .
C22 C23 C24 C25 179.1(5) . . . .
C23 C24 C25 C26 -179.7(6) . . . .
C29 C24 C25 C26 0.6(8) . . . .
C24 C25 C26 C27 -0.8(10) . . . .
C25 C26 C27 C28 -0.1(10) . . . .
C26 C27 C28 C29 1.0(9) . . . .
C27 C28 C29 C24 -1.1(7) . . . .
C27 C28 C29 C30 179.1(4) . . . .
C23 C24 C29 C28 -179.4(5) . . . .
C25 C24 C29 C28 0.3(7) . . . .
C23 C24 C29 C30 0.4(6) . . . .
C25 C24 C29 C30 -179.9(4) . . . .
C22 C21 C30 C29 -1.6(6) . . . .
C20 C21 C30 C29 177.2(3) . . . .
C28 C29 C30 C21 -179.2(4) . . . .
C24 C29 C30 C21 1.1(6) . . . .
