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#$Date: 2021-12-20 12:22:25 +0200 (Mon, 20 Dec 2021) $
#$Revision: 271529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565802.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_1565802
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            'C24 H14 O2 Ru S4'
_chemical_formula_weight         563.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.646(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.710(7)
_cell_length_b                   17.718(6)
_cell_length_c                   7.419(3)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.30
_cell_volume                     2241.7(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3243
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.389
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.858
_exptl_transmission_factor_min   0.786
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0422
_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)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1887
_reflns_number_total             2345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2241.6(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565802
_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   0.795
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.5000 0.29792(2) 0.7500 0.04710(18) Uani 1 2 d S T P . .
S1 S 0.36244(5) 0.27129(5) 0.64634(13) 0.0512(3) Uani 1 1 d . . . . .
S2 S 0.53046(5) 0.19880(5) 0.55338(15) 0.0586(3) Uani 1 1 d . . . . .
O1 O 0.4903(2) 0.4173(2) 1.0335(5) 0.0927(11) Uani 1 1 d . . . . .
C1 C 0.4935(2) 0.3722(2) 0.9277(6) 0.0615(10) Uani 1 1 d . . . . .
C2 C 0.37663(19) 0.20164(18) 0.8064(5) 0.0473(8) Uani 1 1 d . . . . .
C3 C 0.31280(17) 0.1510(2) 0.8191(5) 0.0460(8) Uani 1 1 d . . . . .
C4 C 0.2421(2) 0.1851(2) 0.8180(6) 0.0584(9) Uani 1 1 d . . . . .
H4 H 0.2371 0.2373 0.8079 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1780(2) 0.1411(3) 0.8320(6) 0.0727(13) Uani 1 1 d . . . . .
H5 H 0.1313 0.1645 0.8346 0.087 Uiso 1 1 calc R U . . .
C6 C 0.1836(2) 0.0657(3) 0.8417(6) 0.0734(13) Uani 1 1 d . . . . .
H6 H 0.1404 0.0376 0.8505 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2535(2) 0.0280(2) 0.8389(5) 0.0577(10) Uani 1 1 d . . . . .
C8 C 0.2592(3) -0.0513(3) 0.8447(6) 0.0742(13) Uani 1 1 d . . . . .
H8 H 0.2165 -0.0799 0.8551 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3254(4) -0.0865(3) 0.8356(6) 0.0785(14) Uani 1 1 d . . . . .
H9 H 0.3279 -0.1389 0.8398 0.094 Uiso 1 1 calc R U . . .
C10 C 0.3904(3) -0.0450(2) 0.8198(6) 0.0701(11) Uani 1 1 d . . . . .
H10 H 0.4356 -0.0700 0.8116 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3879(2) 0.0319(2) 0.8163(5) 0.0541(9) Uani 1 1 d . . . . .
H11 H 0.4316 0.0589 0.8057 0.065 Uiso 1 1 calc R U . . .
C12 C 0.32029(19) 0.0711(2) 0.8283(4) 0.0465(8) 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'
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'
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
C1 Ru1 C1 91.6(3) . 2_656
C1 Ru1 S1 96.52(11) . .
C1 Ru1 S1 99.26(11) 2_656 .
C1 Ru1 S1 99.27(11) . 2_656
C1 Ru1 S1 96.52(11) 2_656 2_656
S1 Ru1 S1 157.28(5) . 2_656
C1 Ru1 S2 91.12(13) . 2_656
C1 Ru1 S2 170.45(12) 2_656 2_656
S1 Ru1 S2 71.33(3) . 2_656
S1 Ru1 S2 92.07(4) 2_656 2_656
C1 Ru1 S2 170.45(12) . .
C1 Ru1 S2 91.12(13) 2_656 .
S1 Ru1 S2 92.07(4) . .
S1 Ru1 S2 71.33(3) 2_656 .
S2 Ru1 S2 87.67(6) 2_656 .
C2 S1 Ru1 88.43(11) . .
C2 S2 Ru1 86.90(13) 2_656 .
O1 C1 Ru1 179.2(4) . .
C3 C2 S1 121.5(2) . .
C3 C2 S2 125.5(3) . 2_656
S1 C2 S2 112.98(19) . 2_656
C4 C3 C12 120.3(3) . .
C4 C3 C2 116.4(3) . .
C12 C3 C2 123.3(3) . .
C3 C4 C5 120.3(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 120.5(4) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 121.6(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C8 C7 C6 121.9(4) . .
C8 C7 C12 118.8(4) . .
C6 C7 C12 119.3(4) . .
C9 C8 C7 121.1(4) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 120.6(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 121.0(4) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C3 123.9(3) . .
C11 C12 C7 118.1(3) . .
C3 C12 C7 117.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.888(4) .
Ru1 C1 1.888(4) 2_656
Ru1 S1 2.3954(12) .
Ru1 S1 2.3954(12) 2_656
Ru1 S2 2.4346(12) 2_656
Ru1 S2 2.4346(12) .
S1 C2 1.684(4) .
S2 C2 1.694(3) 2_656
O1 C1 1.133(5) .
C2 C3 1.466(5) .
C2 S2 1.694(3) 2_656
C3 C4 1.388(5) .
C3 C12 1.422(5) .
C4 C5 1.403(5) .
C4 H4 0.9300 .
C5 C6 1.339(7) .
C5 H5 0.9300 .
C6 C7 1.411(6) .
C6 H6 0.9300 .
C7 C8 1.409(6) .
C7 C12 1.428(5) .
C8 C9 1.346(7) .
C8 H8 0.9300 .
C9 C10 1.397(6) .
C9 H9 0.9300 .
C10 C11 1.363(6) .
C10 H10 0.9300 .
C11 C12 1.409(5) .
C11 H11 0.9300 .
