#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323588.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_4323588
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         'C24 H34 N6 O4 S6 Ru '
_chemical_formula_sum            'C24 H34 N6 O4 Ru S6'
_chemical_formula_weight         764.00
_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             'Thu Feb 12 01:43:47 2027'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.84(2)
_cell_angle_beta                 106.87(2)
_cell_angle_gamma                92.63(2)
_cell_formula_units_Z            2
_cell_length_a                   10.380(1)
_cell_length_b                   11.322(1)
_cell_length_c                   15.310(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1631.3(4)
_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      298.2
_diffrn_measurement_device       'Image Plate Scanner'
_diffrn_measurement_method       rotation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20147
_diffrn_reflns_theta_max         25.53
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.969
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0886
_reflns_number_observed          2838
_reflns_number_total             4733
_reflns_observed_criterion       3.00
_cod_data_source_file            ic970053q_4.cif
_cod_data_source_block           wtwong059-WHL144
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H34 N6 O4 S6 Ru '
_cod_database_code               4323588
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) 0.2314(1) 0.5080(1) 0.76006(10) 0.0323(4) Uij ? ?
S(1) 0.4174(4) 0.7849(3) 0.7982(3) 0.040(1) Uij ? ?
S(2) 0.3213(4) 0.2435(4) 0.6329(3) 0.042(1) Uij ? ?
S(3) 0.0352(4) 0.4657(4) 0.6257(3) 0.040(1) Uij ? ?
S(4) 0.0793(4) 0.6530(4) 0.8031(3) 0.038(1) Uij ? ?
S(5) 0.1116(4) 0.3501(4) 0.7964(3) 0.041(1) Uij ? ?
S(6) 0.3184(4) 0.5423(4) 0.9274(3) 0.042(1) Uij ? ?
O(1) 0.348(1) 0.8264(9) 0.8663(8) 0.051(4) Uij ? ?
O(2) 0.563(1) 0.814(1) 0.8277(8) 0.055(4) Uij ? ?
O(3) 0.362(1) 0.223(1) 0.5485(8) 0.053(4) Uij ? ?
O(4) 0.186(1) 0.1958(10) 0.6245(8) 0.052(4) Uij ? ?
N(1) 0.375(1) 0.626(1) 0.7546(9) 0.035(4) Uij ? ?
N(2) 0.466(1) 0.578(1) 0.7106(9) 0.043(4) Uij ? ?
N(3) 0.445(1) 0.459(1) 0.6741(9) 0.042(4) Uij ? ?
N(4) 0.338(1) 0.402(1) 0.6892(9) 0.036(4) Uij ? ?
N(5) -0.151(1) 0.618(1) 0.6555(9) 0.036(4) Uij ? ?
N(6) 0.202(1) 0.371(1) 0.9838(10) 0.047(4) Uij ? ?
C(1) 0.346(1) 0.829(1) 0.695(1) 0.037(4) Uij ? ?
C(2) 0.207(2) 0.823(2) 0.662(1) 0.050(4) Uij ? ?
C(3) 0.149(2) 0.851(2) 0.578(1) 0.055(5) Uij ? ?
C(4) 0.228(2) 0.885(2) 0.528(1) 0.050(4) Uij ? ?
C(5) 0.366(2) 0.890(1) 0.564(1) 0.047(4) Uij ? ?
C(6) 0.426(2) 0.862(1) 0.647(1) 0.043(4) Uij ? ?
C(7) 0.163(2) 0.913(2) 0.436(1) 0.065(5) Uij ? ?
C(8) 0.443(1) 0.197(1) 0.718(1) 0.037(4) Uij ? ?
C(9) 0.570(2) 0.185(1) 0.710(1) 0.047(4) Uij ? ?
C(10) 0.667(2) 0.153(1) 0.779(1) 0.045(4) Uij ? ?
C(11) 0.638(2) 0.135(1) 0.857(1) 0.045(4) Uij ? ?
C(12) 0.511(2) 0.146(2) 0.864(1) 0.051(4) Uij ? ?
C(13) 0.411(2) 0.177(2) 0.795(1) 0.051(4) Uij ? ?
C(14) 0.746(2) 0.102(2) 0.934(1) 0.059(5) Uij ? ?
C(15) -0.032(1) 0.586(1) 0.690(1) 0.032(3) Uij ? ?
C(16) -0.239(2) 0.552(1) 0.556(1) 0.043(4) Uij ? ?
C(17) -0.326(2) 0.438(2) 0.548(1) 0.064(5) Uij ? ?
C(18) -0.206(2) 0.716(1) 0.715(1) 0.047(4) Uij ? ?
C(19) -0.174(2) 0.842(2) 0.705(1) 0.064(5) Uij ? ?
C(20) 0.208(2) 0.413(1) 0.913(1) 0.040(4) Uij ? ?
C(21) 0.290(2) 0.432(2) 1.084(1) 0.055(5) Uij ? ?
C(22) 0.219(2) 0.522(2) 1.140(2) 0.078(6) Uij ? ?
C(23) 0.101(2) 0.261(2) 0.966(1) 0.058(5) Uij ? ?
C(24) 0.157(2) 0.139(2) 0.946(2) 0.091(7) Uij ? ?
H(1) 0.1513 0.8000 0.6961 0.0603 Uij ? ?
H(2) 0.0529 0.8472 0.5545 0.0655 Uij ? ?
H(3) 0.4221 0.9128 0.5304 0.0562 Uij ? ?
H(4) 0.5220 0.8652 0.6710 0.0515 Uij ? ?
H(5) 0.5913 0.1990 0.6567 0.0560 Uij ? ?
H(6) 0.7547 0.1435 0.7725 0.0538 Uij ? ?
H(7) 0.4898 0.1314 0.9174 0.0610 Uij ? ?
H(8) 0.3227 0.1846 0.8000 0.0606 Uij ? ?
H(9) 0.1134 0.9816 0.4487 0.0780 Uij ? ?
H(10) 0.2317 0.9346 0.4114 0.0780 Uij ? ?
H(11) 0.1028 0.8424 0.3900 0.0780 Uij ? ?
H(12) 0.7169 0.0226 0.9358 0.0703 Uij ? ?
H(13) 0.8287 0.1005 0.9189 0.0703 Uij ? ?
H(14) 0.7600 0.1629 0.9947 0.0703 Uij ? ?
H(15) -0.3815 0.4614 0.5874 0.0759 Uij ? ?
H(16) -0.3811 0.4011 0.4827 0.0759 Uij ? ?
H(17) -0.2693 0.3815 0.5678 0.0759 Uij ? ?
H(18) -0.0782 0.8632 0.7237 0.0762 Uij ? ?
H(19) -0.2132 0.8378 0.6395 0.0762 Uij ? ?
H(20) -0.2104 0.9021 0.7445 0.0762 Uij ? ?
H(21) 0.2790 0.5611 1.2036 0.0930 Uij ? ?
H(22) 0.1937 0.5837 1.1098 0.0930 Uij ? ?
H(23) 0.1406 0.4785 1.1421 0.0930 Uij ? ?
H(24) 0.0866 0.0739 0.9333 0.1081 Uij ? ?
H(25) 0.1868 0.1274 0.8917 0.1081 Uij ? ?
H(26) 0.2301 0.1409 1.0004 0.1081 Uij ? ?
H(27) -0.2962 0.6077 0.5336 0.0517 Uij ? ?
H(28) -0.1829 0.5282 0.5159 0.0517 Uij ? ?
H(29) -0.3020 0.6947 0.6953 0.0557 Uij ? ?
H(30) -0.1679 0.7208 0.7804 0.0557 Uij ? ?
H(31) 0.3146 0.3706 1.1141 0.0654 Uij ? ?
H(32) 0.3699 0.4764 1.0832 0.0654 Uij ? ?
H(33) 0.0734 0.2737 1.0216 0.0692 Uij ? ?
H(34) 0.0253 0.2577 0.9125 0.0692 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 12 0.125 0.123 'International Tables'
N 0 12 0.006 0.003 'International Tables'
C 0 48 0.003 0.002 'International Tables'
O 0 8 0.011 0.006 'International Tables'
H 0 68 0.000 0.000 'International Tables'
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(3) Ru(1) S(4) 72.4(1) ? ? ? yes
S(3) Ru(1) S(5) 83.4(1) ? ? ? yes
S(3) Ru(1) S(6) 146.0(1) ? ? ? yes
S(3) Ru(1) N(1) 111.5(4) ? ? ? yes
S(3) Ru(1) N(4) 94.7(4) ? ? ? yes
S(4) Ru(1) S(5) 90.7(1) ? ? ? yes
S(4) Ru(1) S(6) 84.3(1) ? ? ? yes
S(4) Ru(1) N(1) 99.1(3) ? ? ? yes
S(4) Ru(1) N(4) 162.9(4) ? ? ? yes
S(5) Ru(1) S(6) 72.2(1) ? ? ? yes
S(5) Ru(1) N(1) 164.0(3) ? ? ? yes
S(5) Ru(1) N(4) 99.1(4) ? ? ? yes
S(6) Ru(1) N(1) 96.1(4) ? ? ? yes
S(6) Ru(1) N(4) 112.0(4) ? ? ? yes
N(1) Ru(1) N(4) 74.8(5) ? ? ? yes
O(1) S(1) O(2) 119.5(7) ? ? ? yes
O(1) S(1) N(1) 105.4(6) ? ? ? yes
O(1) S(1) C(1) 110.7(7) ? ? ? yes
O(2) S(1) N(1) 108.7(6) ? ? ? yes
O(2) S(1) C(1) 108.8(7) ? ? ? yes
N(1) S(1) C(1) 102.3(6) ? ? ? yes
O(3) S(2) O(4) 119.8(7) ? ? ? yes
O(3) S(2) N(4) 109.1(7) ? ? ? yes
O(3) S(2) C(8) 108.7(7) ? ? ? yes
O(4) S(2) N(4) 105.1(6) ? ? ? yes
O(4) S(2) C(8) 110.8(7) ? ? ? yes
N(4) S(2) C(8) 101.9(6) ? ? ? yes
Ru(1) S(3) C(15) 89.6(5) ? ? ? yes
Ru(1) S(4) C(15) 88.1(5) ? ? ? yes
Ru(1) S(5) C(20) 88.5(5) ? ? ? yes
Ru(1) S(6) C(20) 89.0(5) ? ? ? yes
Ru(1) N(1) S(1) 134.0(7) ? ? ? yes
Ru(1) N(1) N(2) 118.1(9) ? ? ? yes
S(1) N(1) N(2) 107.9(9) ? ? ? yes
N(1) N(2) N(3) 114(1) ? ? ? yes
N(2) N(3) N(4) 114(1) ? ? ? yes
Ru(1) N(4) S(2) 133.3(7) ? ? ? yes
Ru(1) N(4) N(3) 118.5(9) ? ? ? yes
S(2) N(4) N(3) 108.1(9) ? ? ? yes
C(15) N(5) C(16) 121(1) ? ? ? yes
C(15) N(5) C(18) 121(1) ? ? ? yes
C(16) N(5) C(18) 116(1) ? ? ? yes
C(20) N(6) C(21) 121(1) ? ? ? yes
C(20) N(6) C(23) 120(1) ? ? ? yes
C(21) N(6) C(23) 117(1) ? ? ? yes
S(1) C(1) C(2) 118(1) ? ? ? yes
S(1) C(1) C(6) 120(1) ? ? ? yes
C(2) C(1) C(6) 121(1) ? ? ? yes
C(1) C(2) C(3) 118(1) ? ? ? yes
C(2) C(3) C(4) 121(1) ? ? ? yes
C(3) C(4) C(5) 118(1) ? ? ? yes
C(3) C(4) C(7) 120(1) ? ? ? yes
C(5) C(4) C(7) 120(1) ? ? ? yes
C(4) C(5) C(6) 121(1) ? ? ? yes
C(1) C(6) C(5) 119(1) ? ? ? yes
S(2) C(8) C(9) 119(1) ? ? ? yes
S(2) C(8) C(13) 119(1) ? ? ? yes
C(9) C(8) C(13) 120(1) ? ? ? yes
C(8) C(9) C(10) 119(1) ? ? ? yes
C(9) C(10) C(11) 120(1) ? ? ? yes
C(10) C(11) C(12) 119(1) ? ? ? yes
C(10) C(11) C(14) 120(1) ? ? ? yes
C(12) C(11) C(14) 120(1) ? ? ? yes
C(11) C(12) C(13) 120(1) ? ? ? yes
C(8) C(13) C(12) 119(1) ? ? ? yes
S(3) C(15) S(4) 109.9(8) ? ? ? yes
S(3) C(15) N(5) 124(1) ? ? ? yes
S(4) C(15) N(5) 125(1) ? ? ? yes
N(5) C(16) C(17) 112(1) ? ? ? yes
N(5) C(18) C(19) 111(1) ? ? ? yes
S(5) C(20) S(6) 110.3(9) ? ? ? yes
S(5) C(20) N(6) 125(1) ? ? ? yes
S(6) C(20) N(6) 123(1) ? ? ? yes
N(6) C(21) C(22) 111(1) ? ? ? yes
N(6) C(23) C(24) 113(1) ? ? ? 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(3) 2.348(4) ? ? yes
Ru(1) S(4) 2.416(4) ? ? yes
Ru(1) S(5) 2.413(4) ? ? yes
Ru(1) S(6) 2.362(4) ? ? yes
Ru(1) N(1) 1.99(1) ? ? yes
Ru(1) N(4) 1.97(1) ? ? yes
S(1) O(1) 1.41(1) ? ? yes
S(1) O(2) 1.44(1) ? ? yes
S(1) N(1) 1.71(1) ? ? yes
S(1) C(1) 1.76(2) ? ? yes
S(2) O(3) 1.43(1) ? ? yes
S(2) O(4) 1.43(1) ? ? yes
S(2) N(4) 1.73(1) ? ? yes
S(2) C(8) 1.75(1) ? ? yes
S(3) C(15) 1.73(1) ? ? yes
S(4) C(15) 1.71(1) ? ? yes
S(5) C(20) 1.69(2) ? ? yes
S(6) C(20) 1.74(2) ? ? yes
N(1) N(2) 1.36(2) ? ? yes
N(2) N(3) 1.28(2) ? ? yes
N(3) N(4) 1.37(2) ? ? yes
N(5) C(15) 1.30(2) ? ? yes
N(5) C(16) 1.48(2) ? ? yes
N(5) C(18) 1.47(2) ? ? yes
N(6) C(20) 1.32(2) ? ? yes
N(6) C(21) 1.48(2) ? ? yes
N(6) C(23) 1.49(2) ? ? yes
C(1) C(2) 1.38(2) ? ? yes
C(1) C(6) 1.36(2) ? ? yes
C(2) C(3) 1.39(2) ? ? yes
C(3) C(4) 1.38(2) ? ? yes
C(4) C(5) 1.37(2) ? ? yes
C(4) C(7) 1.52(2) ? ? yes
C(5) C(6) 1.38(2) ? ? yes
C(8) C(9) 1.37(2) ? ? yes
C(8) C(13) 1.38(2) ? ? yes
C(9) C(10) 1.38(2) ? ? yes
C(10) C(11) 1.39(2) ? ? yes
C(11) C(12) 1.37(2) ? ? yes
C(11) C(14) 1.52(2) ? ? yes
C(12) C(13) 1.39(2) ? ? yes
C(16) C(17) 1.49(2) ? ? yes
C(18) C(19) 1.51(2) ? ? yes
C(21) C(22) 1.50(3) ? ? yes
C(23) C(24) 1.50(3) ? ? yes
