#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323585.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_4323585
loop_
_publ_author_name
'Wa-Hung Leung'
'Joyce L. C. Chim'
'Hongwei Hou'
'Tom S. M. Hun'
'Ian D. Williams'
'Wing-Tak Wong'
_publ_section_title
;
 Oxidation Reactions of Dithiocarbamate Complexes of Ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4432
_journal_page_last               4437
_journal_paper_doi               10.1021/ic970053q
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'C17 H28 N2 S4 Ru '
_chemical_formula_sum            'C17 H28 N2 Ru S4'
_chemical_formula_weight         489.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Aug  9 01:57:55 2026'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                103.69(2)
_cell_angle_beta                 93.54(2)
_cell_angle_gamma                100.61(2)
_cell_formula_units_Z            2
_cell_length_a                   7.316(1)
_cell_length_b                   10.346(1)
_cell_length_c                   15.123(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      12.0
_cell_volume                     1086.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00823
_diffrn_orient_matrix_UB_12      0.02553
_diffrn_orient_matrix_UB_13      -0.05962
_diffrn_orient_matrix_UB_21      0.11773
_diffrn_orient_matrix_UB_22      0.06821
_diffrn_orient_matrix_UB_23      0.02645
_diffrn_orient_matrix_UB_31      0.07514
_diffrn_orient_matrix_UB_32      -0.07089
_diffrn_orient_matrix_UB_33      -0.02085
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.62
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3105
_diffrn_reflns_theta_max         22.47
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0271
_refine_ls_shift/esd_max         0.0093
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0349
_reflns_number_observed          2586
_reflns_number_total             2837
_reflns_observed_criterion       3.00
_cod_data_source_file            ic970053q_1.cif
_cod_data_source_block           WTW198_WHL135_RU(NBD)(DTC)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C17 H28 N2 S4 Ru '
_cod_database_code               4323585
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ru(1) 0.10089(4) 0.36033(3) 0.72348(2) 0.03959(10) Uij ? ?
S(1) 0.3072(2) 0.4477(1) 0.62306(7) 0.0515(3) Uij ? ?
S(2) 0.1755(1) 0.60524(10) 0.77669(7) 0.0479(3) Uij ? ?
S(3) 0.3771(1) 0.3326(1) 0.80679(7) 0.0492(3) Uij ? ?
S(4) 0.0297(1) 0.3521(1) 0.87646(7) 0.0514(3) Uij ? ?
N(1) 0.4286(5) 0.7194(3) 0.6811(2) 0.051(1) Uij ? ?
N(2) 0.3291(5) 0.3270(3) 0.9805(2) 0.054(1) Uij ? ?
C(1) 0.3190(5) 0.6081(4) 0.6920(3) 0.044(1) Uij ? ?
C(2) 0.5539(6) 0.7133(5) 0.6081(3) 0.063(1) Uij ? ?
C(3) 0.7504(8) 0.7124(7) 0.6421(4) 0.100(2) Uij ? ?
C(4) 0.4336(6) 0.8535(4) 0.7440(3) 0.059(1) Uij ? ?
C(5) 0.2978(7) 0.9270(5) 0.7097(4) 0.087(2) Uij ? ?
C(6) 0.2557(5) 0.3343(4) 0.9002(3) 0.046(1) Uij ? ?
C(7) 0.5276(7) 0.3176(4) 0.9945(3) 0.066(1) Uij ? ?
C(8) 0.5594(7) 0.1741(5) 0.9689(4) 0.081(2) Uij ? ?
C(9) 0.2159(7) 0.3283(5) 1.0582(3) 0.071(2) Uij ? ?
C(10) 0.1299(9) 0.1891(6) 1.0661(4) 0.099(2) Uij ? ?
C(11) 0.0405(6) 0.1719(4) 0.6145(3) 0.060(1) Uij ? ?
C(12) -0.1074(7) 0.2111(5) 0.5559(3) 0.069(2) Uij ? ?
C(13) -0.1176(6) 0.3506(4) 0.6157(3) 0.057(1) Uij ? ?
C(14) -0.2012(5) 0.3278(4) 0.6919(3) 0.057(1) Uij ? ?
C(15) -0.2422(6) 0.1732(5) 0.6796(3) 0.063(1) Uij ? ?
C(16) -0.0419(6) 0.1490(4) 0.6918(3) 0.055(1) Uij ? ?
C(17) -0.2877(7) 0.1239(5) 0.5747(4) 0.084(2) Uij ? ?
H(1) 0.5074 0.6325 0.5611 0.0758 Uij ? ?
H(2) 0.5555 0.7900 0.5840 0.0758 Uij ? ?
H(3) 0.4036 0.8407 0.8019 0.0709 Uij ? ?
H(4) 0.5563 0.9070 0.7503 0.0709 Uij ? ?
H(5) 0.5968 0.3681 0.9581 0.0786 Uij ? ?
H(6) 0.5723 0.3567 1.0573 0.0786 Uij ? ?
H(7) 0.2943 0.3750 1.1134 0.0847 Uij ? ?
H(8) 0.1188 0.3755 1.0506 0.0847 Uij ? ?
H(9) 0.7512 0.6349 0.6658 0.1186 Uij ? ?
H(10) 0.8262 0.7087 0.5932 0.1186 Uij ? ?
H(11) 0.7989 0.7925 0.6893 0.1186 Uij ? ?
H(12) 0.3052 1.0126 0.7518 0.1043 Uij ? ?
H(13) 0.3274 0.9412 0.6517 0.1043 Uij ? ?
H(14) 0.1744 0.8746 0.7031 0.1043 Uij ? ?
H(15) 0.4936 0.1230 1.0058 0.0971 Uij ? ?
H(16) 0.5150 0.1337 0.9062 0.0971 Uij ? ?
H(17) 0.6892 0.1753 0.9784 0.0971 Uij ? ?
H(18) 0.0580 0.1956 1.1165 0.1178 Uij ? ?
H(19) 0.0509 0.1409 1.0113 0.1178 Uij ? ?
H(20) 0.2257 0.1408 1.0747 0.1178 Uij ? ?
H(21) 0.1346 0.1269 0.5897 0.0720 Uij ? ?
H(22) -0.0887 0.2056 0.4939 0.0814 Uij ? ?
H(23) -0.1291 0.4254 0.5915 0.0685 Uij ? ?
H(24) -0.2752 0.3855 0.7242 0.0678 Uij ? ?
H(25) -0.3299 0.1371 0.7158 0.0743 Uij ? ?
H(26) -0.0095 0.0868 0.7239 0.0655 Uij ? ?
H(27) -0.3985 0.1473 0.5527 0.0992 Uij ? ?
H(28) -0.2952 0.0289 0.5518 0.0992 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru 0 2 -1.259 0.836 'International Tables'
S 0 8 0.125 0.123 'International Tables'
N 0 4 0.006 0.003 'International Tables'
C 0 34 0.003 0.002 'International Tables'
H 0 56 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -2 4
2 -2 5
2 1 -3
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Ru(1) S(2) 71.90(3) ? ? ? yes
S(1) Ru(1) S(3) 86.85(4) ? ? ? yes
S(1) Ru(1) S(4) 149.89(4) ? ? ? yes
S(1) Ru(1) C(11) 85.1(1) ? ? ? yes
S(1) Ru(1) C(13) 83.7(1) ? ? ? yes
S(1) Ru(1) C(14) 120.1(1) ? ? ? yes
S(1) Ru(1) C(16) 122.1(1) ? ? ? yes
S(2) Ru(1) S(3) 93.62(4) ? ? ? yes
S(2) Ru(1) S(4) 88.13(4) ? ? ? yes
S(2) Ru(1) C(11) 152.1(1) ? ? ? yes
S(2) Ru(1) C(13) 96.0(1) ? ? ? yes
S(2) Ru(1) C(14) 99.9(1) ? ? ? yes
S(2) Ru(1) C(16) 163.3(1) ? ? ? yes
S(3) Ru(1) S(4) 71.79(4) ? ? ? yes
S(3) Ru(1) C(11) 100.9(1) ? ? ? yes
S(3) Ru(1) C(13) 163.7(1) ? ? ? yes
S(3) Ru(1) C(14) 152.5(1) ? ? ? yes
S(3) Ru(1) C(16) 96.2(1) ? ? ? yes
S(4) Ru(1) C(11) 119.0(1) ? ? ? yes
S(4) Ru(1) C(13) 121.6(1) ? ? ? yes
S(4) Ru(1) C(14) 84.7(1) ? ? ? yes
S(4) Ru(1) C(16) 82.2(1) ? ? ? yes
C(11) Ru(1) C(13) 65.1(2) ? ? ? yes
C(11) Ru(1) C(14) 77.8(2) ? ? ? yes
C(11) Ru(1) C(16) 37.4(2) ? ? ? yes
C(13) Ru(1) C(14) 37.1(2) ? ? ? yes
C(13) Ru(1) C(16) 77.8(2) ? ? ? yes
C(14) Ru(1) C(16) 65.8(2) ? ? ? yes
Ru(1) S(1) C(1) 88.0(1) ? ? ? yes
Ru(1) S(2) C(1) 88.3(1) ? ? ? yes
Ru(1) S(3) C(6) 88.8(1) ? ? ? yes
Ru(1) S(4) C(6) 88.3(1) ? ? ? yes
C(1) N(1) C(2) 121.5(3) ? ? ? yes
C(1) N(1) C(4) 120.8(3) ? ? ? yes
C(2) N(1) C(4) 117.7(3) ? ? ? yes
C(6) N(2) C(7) 120.4(4) ? ? ? yes
C(6) N(2) C(9) 121.0(4) ? ? ? yes
C(7) N(2) C(9) 118.5(3) ? ? ? yes
S(1) C(1) S(2) 111.6(2) ? ? ? yes
S(1) C(1) N(1) 123.8(3) ? ? ? yes
S(2) C(1) N(1) 124.5(3) ? ? ? yes
N(1) C(2) C(3) 112.4(4) ? ? ? yes
N(1) C(4) C(5) 112.2(4) ? ? ? yes
S(3) C(6) S(4) 111.1(2) ? ? ? yes
S(3) C(6) N(2) 123.9(3) ? ? ? yes
S(4) C(6) N(2) 124.9(3) ? ? ? yes
N(2) C(7) C(8) 113.8(4) ? ? ? yes
N(2) C(9) C(10) 113.4(4) ? ? ? yes
Ru(1) C(11) C(12) 97.0(3) ? ? ? yes
Ru(1) C(11) C(16) 70.6(2) ? ? ? yes
C(12) C(11) C(16) 106.3(4) ? ? ? yes
C(11) C(12) C(13) 100.6(3) ? ? ? yes
C(11) C(12) C(17) 101.2(4) ? ? ? yes
C(13) C(12) C(17) 100.7(4) ? ? ? yes
Ru(1) C(13) C(12) 97.2(3) ? ? ? yes
Ru(1) C(13) C(14) 71.3(2) ? ? ? yes
C(12) C(13) C(14) 106.6(4) ? ? ? yes
Ru(1) C(14) C(13) 71.6(2) ? ? ? yes
Ru(1) C(14) C(15) 96.7(3) ? ? ? yes
C(13) C(14) C(15) 106.2(4) ? ? ? yes
C(14) C(15) C(16) 100.3(3) ? ? ? yes
C(14) C(15) C(17) 100.4(4) ? ? ? yes
C(16) C(15) C(17) 101.0(4) ? ? ? yes
Ru(1) C(16) C(11) 72.0(2) ? ? ? yes
Ru(1) C(16) C(15) 97.0(3) ? ? ? yes
C(11) C(16) C(15) 106.0(4) ? ? ? yes
C(12) C(17) C(15) 93.8(3) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) S(1) 2.415(1) ? ? yes
Ru(1) S(2) 2.416(1) ? ? yes
Ru(1) S(3) 2.413(1) ? ? yes
Ru(1) S(4) 2.420(1) ? ? yes
Ru(1) C(11) 2.187(4) ? ? yes
Ru(1) C(13) 2.183(4) ? ? yes
Ru(1) C(14) 2.179(4) ? ? yes
Ru(1) C(16) 2.169(4) ? ? yes
S(1) C(1) 1.722(4) ? ? yes
S(2) C(1) 1.707(4) ? ? yes
S(3) C(6) 1.713(4) ? ? yes
S(4) C(6) 1.723(4) ? ? yes
N(1) C(1) 1.328(5) ? ? yes
N(1) C(2) 1.475(5) ? ? yes
N(1) C(4) 1.477(5) ? ? yes
N(2) C(6) 1.322(5) ? ? yes
N(2) C(7) 1.478(6) ? ? yes
N(2) C(9) 1.477(6) ? ? yes
C(2) C(3) 1.499(7) ? ? yes
C(4) C(5) 1.496(6) ? ? yes
C(7) C(8) 1.508(6) ? ? yes
C(9) C(10) 1.498(7) ? ? yes
C(11) C(12) 1.528(7) ? ? yes
C(11) C(16) 1.395(6) ? ? yes
C(12) C(13) 1.528(6) ? ? yes
C(12) C(17) 1.538(6) ? ? yes
C(13) C(14) 1.386(6) ? ? yes
C(14) C(15) 1.535(6) ? ? yes
C(15) C(16) 1.539(6) ? ? yes
C(15) C(17) 1.543(7) ? ? yes
