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#$Date: 2021-12-20 12:22:44 +0200 (Mon, 20 Dec 2021) $
#$Revision: 271530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565803.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_1565803
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                 97.518(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.050(10)
_cell_length_b                   19.19(2)
_cell_length_c                   14.836(18)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.30
_cell_measurement_theta_min      2.51
_cell_volume                     2554(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_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  0.2199
_diffrn_reflns_av_unetI/netI     0.3144
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15921
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.506
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.900
_exptl_transmission_factor_min   0.861
_refine_diff_density_max         0.577
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.0784
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2505
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2887
_reflns_number_total             5797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2555(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565803
_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   0.854
_shelx_estimated_absorpt_t_max   0.902
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 0.12294(11) 0.31552(5) 0.71736(6) 0.0483(4) Uani 1 1 d . . . . .
S1 S 0.1577(4) 0.34665(16) 0.56548(19) 0.0581(9) Uani 1 1 d . . . . .
S2 S 0.3847(4) 0.31394(17) 0.7058(2) 0.0620(9) Uani 1 1 d . . . . .
S3 S 0.1326(4) 0.43629(17) 0.7534(2) 0.0688(10) Uani 1 1 d . . . . .
S4 S 0.1820(4) 0.32816(16) 0.8792(2) 0.0641(9) Uani 1 1 d . . . . .
C1 C 0.0876(13) 0.2096(5) 0.6542(9) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.1694 0.2187 0.6240 0.071 Uiso 1 1 calc R U . . .
C2 C 0.1125(13) 0.2022(5) 0.7471(8) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.2098 0.2061 0.7758 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0083(16) 0.1884(6) 0.8043(8) 0.077(4) Uani 1 1 d . . . . .
H3A H 0.0336 0.1925 0.8677 0.092 Uiso 1 1 calc R U . . .
H3B H -0.0416 0.1407 0.7942 0.092 Uiso 1 1 calc R U . . .
C4 C -0.1435(15) 0.2362(6) 0.7874(8) 0.073(4) Uani 1 1 d . . . . .
H4A H -0.2188 0.2139 0.7444 0.088 Uiso 1 1 calc R U . . .
H4B H -0.1849 0.2422 0.8440 0.088 Uiso 1 1 calc R U . . .
C5 C -0.1087(13) 0.3068(6) 0.7511(8) 0.057(3) Uani 1 1 d . . . . .
H5 H -0.0800 0.3418 0.7932 0.068 Uiso 1 1 calc R U . . .
C6 C -0.1160(12) 0.3233(6) 0.6623(8) 0.054(3) Uani 1 1 d . . . . .
H6 H -0.0965 0.3693 0.6477 0.065 Uiso 1 1 calc R U . . .
C7 C -0.1531(13) 0.2731(6) 0.5854(7) 0.060(3) Uani 1 1 d . . . . .
H7A H -0.1334 0.2952 0.5295 0.072 Uiso 1 1 calc R U . . .
H7B H -0.2587 0.2626 0.5796 0.072 Uiso 1 1 calc R U . . .
C8 C -0.0643(14) 0.2038(6) 0.5973(8) 0.065(3) Uani 1 1 d . . . . .
H8A H -0.1233 0.1699 0.6253 0.078 Uiso 1 1 calc R U . . .
H8B H -0.0508 0.1864 0.5376 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3432(13) 0.3401(6) 0.5972(7) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.4516(12) 0.3575(6) 0.5348(7) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.4399(13) 0.3236(5) 0.4526(7) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.3640 0.2911 0.4390 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5366(14) 0.3358(6) 0.3889(7) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.5280 0.3104 0.3351 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6443(13) 0.3855(7) 0.4065(8) 0.065(4) Uani 1 1 d . . . . .
H13 H 0.7073 0.3945 0.3631 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6633(13) 0.4244(6) 0.4899(7) 0.055(3) Uani 1 1 d . . . . .
C15 C 0.7723(14) 0.4752(6) 0.5062(9) 0.067(4) Uani 1 1 d . . . . .
H15 H 0.8369 0.4838 0.4636 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7844(16) 0.5125(6) 0.5846(10) 0.074(4) Uani 1 1 d . . . . .
H16 H 0.8590 0.5459 0.5959 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6877(14) 0.5015(6) 0.6477(8) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.6968 0.5282 0.7004 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5784(13) 0.4517(6) 0.6337(8) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.5154 0.4446 0.6776 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5601(12) 0.4109(5) 0.5531(7) 0.044(3) Uani 1 1 d . . . . .
C20 C 0.1813(13) 0.4160(6) 0.8641(7) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.2111(14) 0.4640(6) 0.9405(8) 0.059(3) Uani 1 1 d . . . . .
C22 C 0.1537(14) 0.4491(7) 1.0180(8) 0.071(4) Uani 1 1 d . . . . .
H22 H 0.0976 0.4087 1.0203 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1757(17) 0.4931(8) 1.0964(9) 0.080(4) Uani 1 1 d . . . . .
H23 H 0.1305 0.4824 1.1475 0.096 Uiso 1 1 calc R U . . .
C24 C 0.2636(17) 0.5506(9) 1.0955(10) 0.088(5) Uani 1 1 d . . . . .
H24 H 0.2802 0.5790 1.1467 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3303(15) 0.5677(7) 1.0161(9) 0.069(4) Uani 1 1 d . . . . .
C26 C 0.4189(17) 0.6283(7) 1.0144(12) 0.091(5) Uani 1 1 d . . . . .
H26 H 0.4312 0.6578 1.0646 0.109 Uiso 1 1 calc R U . . .
C27 C 0.4853(18) 0.6436(9) 0.9414(14) 0.106(6) Uani 1 1 d . . . . .
H27 H 0.5458 0.6828 0.9414 0.127 Uiso 1 1 calc R U . . .
C28 C 0.4630(18) 0.6006(8) 0.8656(11) 0.093(5) Uani 1 1 d . . . . .
H28 H 0.5094 0.6118 0.8151 0.111 Uiso 1 1 calc R U . . .
C29 C 0.3769(14) 0.5437(7) 0.8626(9) 0.071(4) Uani 1 1 d . . . . .
H29 H 0.3640 0.5167 0.8101 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3034(14) 0.5233(6) 0.9395(7) 0.056(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'
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
C6 Ru1 C2 94.3(4) . .
C6 Ru1 C5 35.4(4) . .
C2 Ru1 C5 79.4(4) . .
C6 Ru1 C1 80.1(4) . .
C2 Ru1 C1 35.8(4) . .
C5 Ru1 C1 86.5(4) . .
C6 Ru1 S3 91.3(3) . .
C2 Ru1 S3 155.5(3) . .
C5 Ru1 S3 91.7(3) . .
C1 Ru1 S3 167.5(3) . .
C6 Ru1 S1 83.0(3) . .
C2 Ru1 S1 116.4(3) . .
C5 Ru1 S1 118.3(3) . .
C1 Ru1 S1 82.1(4) . .
S3 Ru1 S1 87.87(12) . .
C6 Ru1 S2 154.2(3) . .
C2 Ru1 S2 94.0(3) . .
C5 Ru1 S2 169.8(3) . .
C1 Ru1 S2 92.7(3) . .
S3 Ru1 S2 91.19(12) . .
S1 Ru1 S2 71.50(11) . .
C6 Ru1 S4 116.1(3) . .
C2 Ru1 S4 84.9(3) . .
C5 Ru1 S4 82.8(3) . .
C1 Ru1 S4 120.6(3) . .
S3 Ru1 S4 71.33(11) . .
S1 Ru1 S4 151.27(13) . .
S2 Ru1 S4 88.87(12) . .
C9 S1 Ru1 88.1(4) . .
C9 S2 Ru1 88.1(4) . .
C20 S3 Ru1 89.5(4) . .
C20 S4 Ru1 88.4(4) . .
C2 C1 C8 124.5(11) . .
C2 C1 Ru1 71.2(6) . .
C8 C1 Ru1 111.5(7) . .
C2 C1 H1 117.7 . .
C8 C1 H1 117.7 . .
Ru1 C1 H1 87.3 . .
C1 C2 C3 123.6(11) . .
C1 C2 Ru1 72.9(6) . .
C3 C2 Ru1 109.8(8) . .
C1 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
Ru1 C2 H2 87.2 . .
C2 C3 C4 115.6(10) . .
C2 C3 H3A 108.4 . .
C4 C3 H3A 108.4 . .
C2 C3 H3B 108.4 . .
C4 C3 H3B 108.4 . .
H3A C3 H3B 107.4 . .
C5 C4 C3 113.5(10) . .
C5 C4 H4A 108.9 . .
C3 C4 H4A 108.9 . .
C5 C4 H4B 108.9 . .
C3 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
C6 C5 C4 125.1(11) . .
C6 C5 Ru1 71.9(6) . .
C4 C5 Ru1 113.2(8) . .
C6 C5 H5 117.5 . .
C4 C5 H5 117.5 . .
Ru1 C5 H5 84.8 . .
C5 C6 C7 124.8(10) . .
C5 C6 Ru1 72.7(7) . .
C7 C6 Ru1 110.4(7) . .
C5 C6 H6 117.6 . .
C7 C6 H6 117.6 . .
Ru1 C6 H6 86.8 . .
C6 C7 C8 113.9(10) . .
C6 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C1 C8 C7 114.7(9) . .
C1 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
C1 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C10 C9 S2 125.9(9) . .
C10 C9 S1 121.8(9) . .
S2 C9 S1 112.2(6) . .
C11 C10 C19 118.8(10) . .
C11 C10 C9 118.1(10) . .
C19 C10 C9 122.9(10) . .
C10 C11 C12 122.8(11) . .
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C13 C12 C11 119.0(11) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 122.0(11) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C15 C14 C19 121.6(11) . .
C15 C14 C13 121.3(11) . .
C19 C14 C13 117.1(11) . .
C16 C15 C14 119.8(12) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 120.9(12) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 120.9(12) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 120.9(11) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C10 C19 C18 124.1(10) . .
C10 C19 C14 120.0(10) . .
C18 C19 C14 115.9(10) . .
C21 C20 S3 127.4(9) . .
C21 C20 S4 121.8(9) . .
S3 C20 S4 110.6(7) . .
C22 C21 C30 118.2(12) . .
C22 C21 C20 118.3(12) . .
C30 C21 C20 123.4(11) . .
C21 C22 C23 122.6(13) . .
C21 C22 H22 118.7 . .
C23 C22 H22 118.7 . .
C24 C23 C22 119.3(12) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 120.2(13) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C30 121.3(13) . .
C26 C25 C24 120.2(14) . .
C30 C25 C24 118.5(14) . .
C27 C26 C25 120.7(15) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 119.5(16) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 122.3(15) . .
C29 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C28 C29 C30 121.3(13) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C21 C30 C25 121.1(12) . .
C21 C30 C29 124.0(11) . .
C25 C30 C29 114.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C6 2.214(11) .
Ru1 C2 2.223(10) .
Ru1 C5 2.224(11) .
Ru1 C1 2.244(10) .
Ru1 S3 2.378(4) .
Ru1 S1 2.391(4) .
Ru1 S2 2.397(4) .
Ru1 S4 2.402(4) .
S1 C9 1.688(12) .
S2 C9 1.682(11) .
S3 C20 1.689(12) .
S4 C20 1.700(13) .
C1 C2 1.374(15) .
C1 C8 1.521(15) .
C1 H1 0.9300 .
C2 C3 1.493(15) .
C2 H2 0.9300 .
C3 C4 1.523(16) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.508(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.349(14) .
C5 H5 0.9300 .
C6 C7 1.497(14) .
C6 H6 0.9300 .
C7 C8 1.551(15) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.473(14) .
C10 C11 1.374(13) .
C10 C19 1.420(14) .
C11 C12 1.389(14) .
C11 H11 0.9300 .
C12 C13 1.364(15) .
C12 H12 0.9300 .
C13 C14 1.436(15) .
C13 H13 0.9300 .
C14 C15 1.386(15) .
C14 C19 1.431(14) .
C15 C16 1.357(16) .
C15 H15 0.9300 .
C16 C17 1.378(15) .
C16 H16 0.9300 .
C17 C18 1.372(15) .
C17 H17 0.9300 .
C18 C19 1.421(14) .
C18 H18 0.9300 .
C20 C21 1.459(15) .
C21 C22 1.353(15) .
C21 C30 1.413(15) .
C22 C23 1.429(17) .
C22 H22 0.9300 .
C23 C24 1.363(18) .
C23 H23 0.9300 .
C24 C25 1.431(17) .
C24 H24 0.9300 .
C25 C26 1.414(18) .
C25 C30 1.415(15) .
C26 C27 1.338(18) .
C26 H26 0.9300 .
C27 C28 1.388(19) .
C27 H27 0.9300 .
C28 C29 1.340(16) .
C28 H28 0.9300 .
C29 C30 1.447(16) .
C29 H29 0.9300 .
