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#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008495.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_7008495
loop_
_publ_author_name
'Reisner, Erwin'
'Arion, Vladimir B.'
'Rufińska, Anna'
'Chiorescu, Ion'
'Schmid, Wolfgang F.'
'Keppler, Bernhard K.'
_publ_section_title
;
 Isomeric [RuCl2(dmso)2(indazole)2] complexes: ruthenium(II)-mediated
 coupling reaction of acetonitrile with 1H-indazole.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2355
_journal_page_last               2364
_journal_paper_doi               10.1039/b503650j
_journal_year                    2005
_chemical_formula_sum            'C22 H36 Cl2 N4 O4 Ru S4'
_chemical_formula_weight         720.76
_chemical_name_common
;trans,trans,trans-
dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(ii)
;
_chemical_name_systematic
;
trans,trans,trans-dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1198(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0678(5)
_cell_length_b                   7.8991(5)
_cell_length_c                   14.0096(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2987.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8663
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.302
_refine_diff_density_min         -2.540
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+18.0394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                4035
_reflns_number_total             4525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503650j.txt
_cod_data_source_block           erre676b
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008495
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.2500 0.2500 0.0000 0.01062(10) Uani 1 2 d S . .
S1 S 0.25226(2) 0.07994(8) 0.13319(5) 0.01318(14) Uani 1 1 d . . .
Cl1 Cl 0.20343(2) 0.03301(9) -0.08621(5) 0.01682(15) Uani 1 1 d . . .
O1 O 0.26902(9) 0.1546(3) 0.22708(15) 0.0211(4) Uani 1 1 d . . .
N1 N 0.31552(8) 0.1475(3) -0.04401(16) 0.0137(4) Uani 1 1 d . . .
N2 N 0.31702(9) 0.0355(3) -0.11747(17) 0.0163(5) Uani 1 1 d . . .
H2 H 0.2914 -0.0075 -0.1484 0.020 Uiso 1 1 calc R . .
C1 C 0.36204(10) 0.1842(4) -0.01402(19) 0.0142(5) Uani 1 1 d . . .
H1 H 0.3713 0.2573 0.0362 0.017 Uiso 1 1 calc R . .
C2 C 0.39529(10) 0.0964(4) -0.0693(2) 0.0153(5) Uani 1 1 d . . .
C3 C 0.44733(11) 0.0900(4) -0.0698(2) 0.0217(6) Uani 1 1 d . . .
H3 H 0.4676 0.1536 -0.0271 0.026 Uiso 1 1 calc R . .
C4 C 0.46687(11) -0.0142(4) -0.1361(2) 0.0243(6) Uani 1 1 d . . .
H4 H 0.5011 -0.0206 -0.1381 0.029 Uiso 1 1 calc R . .
C5 C 0.43646(12) -0.1119(4) -0.2013(2) 0.0230(6) Uani 1 1 d . . .
H5 H 0.4512 -0.1815 -0.2446 0.028 Uiso 1 1 calc R . .
C6 C 0.38561(12) -0.1069(4) -0.2024(2) 0.0204(6) Uani 1 1 d . . .
H6 H 0.3657 -0.1714 -0.2454 0.024 Uiso 1 1 calc R . .
C7 C 0.36510(10) 0.0007(4) -0.1353(2) 0.0153(5) Uani 1 1 d . . .
C8 C 0.28882(13) -0.1039(4) 0.1181(2) 0.0232(6) Uani 1 1 d . . .
H8A H 0.3222 -0.0709 0.1081 0.035 Uiso 1 1 calc R . .
H8B H 0.2753 -0.1667 0.0636 0.035 Uiso 1 1 calc R . .
H8C H 0.2887 -0.1733 0.1743 0.035 Uiso 1 1 calc R . .
C9 C 0.19393(12) -0.0162(5) 0.1497(2) 0.0255(7) Uani 1 1 d . . .
H9A H 0.1697 0.0701 0.1587 0.038 Uiso 1 1 calc R . .
H9B H 0.1969 -0.0882 0.2050 0.038 Uiso 1 1 calc R . .
H9C H 0.1837 -0.0823 0.0943 0.038 Uiso 1 1 calc R . .
S2 S 0.04116(6) 0.0532(2) 0.37211(11) 0.0616(4) Uani 1 1 d . . .
O2 O 0.0423(2) -0.1169(6) 0.3883(3) 0.0836(16) Uani 1 1 d . . .
C10 C 0.08044(19) 0.1065(7) 0.2843(4) 0.0540(13) Uani 1 1 d . . .
H10A H 0.0677 0.0608 0.2240 0.081 Uiso 1 1 calc R . .
H10B H 0.1128 0.0608 0.3007 0.081 Uiso 1 1 calc R . .
H10C H 0.0826 0.2275 0.2795 0.081 Uiso 1 1 calc R . .
C11 C 0.07290(18) 0.1511(8) 0.4695(4) 0.0541(13) Uani 1 1 d . . .
H11A H 0.0556 0.1320 0.5260 0.081 Uiso 1 1 calc R . .
H11B H 0.0749 0.2705 0.4577 0.081 Uiso 1 1 calc R . .
H11C H 0.1057 0.1047 0.4785 0.081 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Ru1 N1 180.00(17) 7 . ?
N1 Ru1 S1 92.27(7) 7 7 ?
N1 Ru1 S1 87.73(7) . 7 ?
N1 Ru1 S1 87.73(7) 7 . ?
N1 Ru1 S1 92.27(7) . . ?
S1 Ru1 S1 180.00(4) 7 . ?
N1 Ru1 Cl1 90.06(7) 7 7 ?
N1 Ru1 Cl1 89.94(7) . 7 ?
S1 Ru1 Cl1 88.48(2) 7 7 ?
S1 Ru1 Cl1 91.52(2) . 7 ?
N1 Ru1 Cl1 89.94(7) 7 . ?
N1 Ru1 Cl1 90.06(7) . . ?
S1 Ru1 Cl1 91.52(2) 7 . ?
S1 Ru1 Cl1 88.48(2) . . ?
Cl1 Ru1 Cl1 180.00(4) 7 . ?
O1 S1 C8 107.04(15) . . ?
O1 S1 C9 105.77(15) . . ?
C8 S1 C9 99.98(17) . . ?
O1 S1 Ru1 118.48(9) . . ?
C8 S1 Ru1 111.31(11) . . ?
C9 S1 Ru1 112.50(11) . . ?
C1 N1 N2 107.6(2) . . ?
C1 N1 Ru1 128.94(19) . . ?
N2 N1 Ru1 123.32(17) . . ?
N1 N2 C7 110.4(2) . . ?
N1 N2 H2 124.8 . . ?
C7 N2 H2 124.8 . . ?
N1 C1 C2 110.3(2) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 C1 105.1(2) . . ?
C3 C2 C1 134.3(3) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 116.8(3) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 H6 121.6 . . ?
N2 C7 C2 106.7(2) . . ?
N2 C7 C6 131.8(3) . . ?
C2 C7 C6 121.6(3) . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 S2 C10 110.5(3) . . ?
O2 S2 C11 107.7(3) . . ?
C10 S2 C11 98.9(3) . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.083(2) 7 ?
Ru1 N1 2.083(2) . ?
Ru1 S1 2.2964(6) 7 ?
Ru1 S1 2.2964(6) . ?
Ru1 Cl1 2.4014(6) 7 ?
Ru1 Cl1 2.4014(6) . ?
S1 O1 1.483(2) . ?
S1 C8 1.778(3) . ?
S1 C9 1.782(3) . ?
N1 C1 1.330(3) . ?
N1 N2 1.360(3) . ?
N2 C7 1.371(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.411(4) . ?
C1 H1 0.9300 . ?
C2 C7 1.409(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(4) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
S2 O2 1.362(5) . ?
S2 C10 1.735(5) . ?
S2 C11 1.741(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
_geom_torsion_publ_flag
N1 Ru1 S1 O1 -77.81(13) 7 . . . ?
N1 Ru1 S1 O1 102.19(13) . . . . ?
S1 Ru1 S1 O1 -119(64) 7 . . . ?
Cl1 Ru1 S1 O1 12.19(11) 7 . . . ?
Cl1 Ru1 S1 O1 -167.81(11) . . . . ?
N1 Ru1 S1 C8 157.48(14) 7 . . . ?
N1 Ru1 S1 C8 -22.52(14) . . . . ?
S1 Ru1 S1 C8 117(64) 7 . . . ?
Cl1 Ru1 S1 C8 -112.52(13) 7 . . . ?
Cl1 Ru1 S1 C8 67.48(13) . . . . ?
N1 Ru1 S1 C9 46.21(15) 7 . . . ?
N1 Ru1 S1 C9 -133.79(15) . . . . ?
S1 Ru1 S1 C9 5(64) 7 . . . ?
Cl1 Ru1 S1 C9 136.21(14) 7 . . . ?
Cl1 Ru1 S1 C9 -43.79(14) . . . . ?
N1 Ru1 N1 C1 -162(37) 7 . . . ?
S1 Ru1 N1 C1 99.1(2) 7 . . . ?
S1 Ru1 N1 C1 -80.9(2) . . . . ?
Cl1 Ru1 N1 C1 10.7(2) 7 . . . ?
Cl1 Ru1 N1 C1 -169.3(2) . . . . ?
N1 Ru1 N1 N2 24(37) 7 . . . ?
S1 Ru1 N1 N2 -75.3(2) 7 . . . ?
S1 Ru1 N1 N2 104.7(2) . . . . ?
Cl1 Ru1 N1 N2 -163.8(2) 7 . . . ?
Cl1 Ru1 N1 N2 16.2(2) . . . . ?
C1 N1 N2 C7 -0.4(3) . . . . ?
Ru1 N1 N2 C7 175.06(18) . . . . ?
N2 N1 C1 C2 0.7(3) . . . . ?
Ru1 N1 C1 C2 -174.44(19) . . . . ?
N1 C1 C2 C7 -0.7(3) . . . . ?
N1 C1 C2 C3 178.9(3) . . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
N1 N2 C7 C2 0.0(3) . . . . ?
N1 N2 C7 C6 179.3(3) . . . . ?
C3 C2 C7 N2 -179.2(3) . . . . ?
C1 C2 C7 N2 0.4(3) . . . . ?
C3 C2 C7 C6 1.4(4) . . . . ?
C1 C2 C7 C6 -179.0(3) . . . . ?
C5 C6 C7 N2 179.8(3) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
