#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:21:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179965 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/59/7025928.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_7025928
loop_
_publ_author_name
'Han, Ying-Feng'
'Li, Hao'
'Fei, Yue'
'Lin, Yue-Jian'
'Zhang, Wan-Zheng'
'Jin, Guo-Xin'
_publ_section_title
;
 Synthesis and structural characterization of binuclear half-sandwich
 iridium, rhodium and ruthenium complexes containing
 4,4'-dipyridyldisulfide (4DPDS) ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7119
_journal_page_last               7124
_journal_paper_doi               10.1039/c0dt00057d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C46 H48 Cl14 F6 N4 O6 Ru2 S6'
_chemical_formula_weight         1757.68
_chemical_name_systematic
;
?
;
_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                 94.083(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.679(7)
_cell_length_b                   11.237(4)
_cell_length_c                   32.559(12)
_cell_measurement_reflns_used    891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.434
_cell_measurement_theta_min      2.420
_cell_volume                     6817(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13708
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        4.15
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.8656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.185
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1390P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                3778
_reflns_number_total             5971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00057d.txt
_cod_data_source_block           Complex_3c_CHCl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6816(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7025928
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
Ru1 Ru 0.26289(3) 0.45195(6) 0.627167(18) 0.0378(2) Uani 1 1 d .
Cl1 Cl 0.33395(13) 0.2971(2) 0.59933(7) 0.0586(6) Uani 1 1 d .
S1 S 0.48413(12) 0.8612(2) 0.55613(7) 0.0561(6) Uani 1 1 d .
S2 S 0.43205(13) 1.0199(2) 0.55379(7) 0.0538(6) Uani 1 1 d .
N1 N 0.3319(3) 0.5825(6) 0.60184(18) 0.0381(15) Uani 1 1 d .
N2 N 0.2990(3) 1.0394(5) 0.43109(19) 0.0372(15) Uani 1 1 d .
C1 C 0.4002(4) 0.5600(7) 0.5951(2) 0.045(2) Uani 1 1 d .
H1 H 0.4172 0.4829 0.5995 0.054 Uiso 1 1 calc R
C2 C 0.4463(5) 0.6441(8) 0.5822(3) 0.051(2) Uani 1 1 d .
H2 H 0.4939 0.6253 0.5784 0.062 Uiso 1 1 calc R
C3 C 0.4204(4) 0.7578(7) 0.5751(2) 0.0406(19) Uani 1 1 d .
C4 C 0.3533(4) 0.7828(7) 0.5819(2) 0.043(2) Uani 1 1 d .
H4 H 0.3358 0.8594 0.5773 0.052 Uiso 1 1 calc R
C5 C 0.3095(4) 0.6966(7) 0.5958(2) 0.044(2) Uani 1 1 d .
H5 H 0.2628 0.7167 0.6013 0.053 Uiso 1 1 calc R
C6 C 0.3817(4) 1.0205(7) 0.5055(2) 0.0400(19) Uani 1 1 d .
C7 C 0.3807(5) 0.9314(7) 0.4762(3) 0.044(2) Uani 1 1 d .
H7 H 0.4080 0.8630 0.4812 0.053 Uiso 1 1 calc R
C8 C 0.3400(4) 0.9431(7) 0.4402(3) 0.0422(19) Uani 1 1 d .
H8 H 0.3404 0.8819 0.4210 0.051 Uiso 1 1 calc R
C9 C 0.3011(5) 1.1264(7) 0.4595(3) 0.046(2) Uani 1 1 d .
H9 H 0.2746 1.1951 0.4537 0.056 Uiso 1 1 calc R
C10 C 0.3401(5) 1.1192(7) 0.4964(3) 0.047(2) Uani 1 1 d .
H10 H 0.3386 1.1809 0.5154 0.057 Uiso 1 1 calc R
C11 C 0.2844(6) 0.5363(9) 0.6886(2) 0.059(3) Uani 1 1 d .
C12 C 0.3001(6) 0.4149(8) 0.6913(2) 0.055(2) Uani 1 1 d .
H12 H 0.3448 0.3895 0.7023 0.066 Uiso 1 1 calc R
C13 C 0.2483(5) 0.3320(9) 0.6774(3) 0.057(2) Uani 1 1 d .
H13 H 0.2599 0.2517 0.6794 0.068 Uiso 1 1 calc R
C14 C 0.1804(5) 0.3625(8) 0.6607(3) 0.052(2) Uani 1 1 d .
C15 C 0.1676(5) 0.4838(8) 0.6582(3) 0.051(2) Uani 1 1 d .
H15 H 0.1231 0.5087 0.6468 0.062 Uiso 1 1 calc R
C16 C 0.2160(5) 0.5694(9) 0.6714(2) 0.054(2) Uani 1 1 d .
H16 H 0.2037 0.6495 0.6690 0.065 Uiso 1 1 calc R
C17 C 0.3392(7) 0.6312(10) 0.7027(3) 0.074(3) Uani 1 1 d .
H17 H 0.3358 0.6943 0.6819 0.089 Uiso 1 1 calc R
C18 C 0.3120(8) 0.6858(13) 0.7433(4) 0.111(5) Uani 1 1 d .
H18A H 0.3089 0.6243 0.7635 0.166 Uiso 1 1 calc R
H18B H 0.2654 0.7206 0.7374 0.166 Uiso 1 1 calc R
H18C H 0.3450 0.7460 0.7537 0.166 Uiso 1 1 calc R
C19 C 0.4132(8) 0.5970(13) 0.7077(4) 0.109(5) Uani 1 1 d .
H19A H 0.4207 0.5470 0.7315 0.163 Uiso 1 1 calc R
H19B H 0.4426 0.6668 0.7112 0.163 Uiso 1 1 calc R
H19C H 0.4258 0.5542 0.6838 0.163 Uiso 1 1 calc R
C20 C 0.1247(6) 0.2740(11) 0.6471(3) 0.082(3) Uani 1 1 d .
H20A H 0.0969 0.3038 0.6234 0.124 Uiso 1 1 calc R
H20B H 0.0938 0.2601 0.6690 0.124 Uiso 1 1 calc R
H20C H 0.1474 0.2007 0.6402 0.124 Uiso 1 1 calc R
S3 S 0.4264(3) 0.6955(4) 0.37336(15) 0.1366(19) Uani 1 1 d D
C21 C 0.4305(14) 0.638(3) 0.3255(11) 0.32(2) Uiso 1 1 d D
F1 F 0.3909(10) 0.6922(17) 0.2952(6) 0.267(7) Uiso 1 1 d D
F2 F 0.4998(11) 0.6485(17) 0.3156(6) 0.267(7) Uiso 1 1 d D
F3 F 0.4021(13) 0.527(2) 0.3251(8) 0.332(11) Uiso 1 1 d D
O1 O 0.3543(4) 0.7025(8) 0.3793(3) 0.117(3) Uani 1 1 d D
O2 O 0.4620(7) 0.6088(16) 0.3953(5) 0.264(12) Uani 1 1 d D
O3 O 0.4593(8) 0.8021(10) 0.3656(5) 0.186(6) Uani 1 1 d D
C22 C 0.1513(7) 0.9767(10) 0.5401(4) 0.083(3) Uani 1 1 d .
H22 H 0.1194 0.9364 0.5582 0.100 Uiso 1 1 calc R
Cl2 Cl 0.2139(2) 1.0589(3) 0.57040(11) 0.1032(11) Uani 1 1 d .
Cl3 Cl 0.19198(18) 0.8713(3) 0.51167(9) 0.0884(9) Uani 1 1 d .
Cl4 Cl 0.0997(2) 1.0750(3) 0.50775(14) 0.1171(13) Uani 1 1 d .
C23 C 0.1049(8) 0.4512(12) 0.3251(5) 0.107(4) Uani 1 1 d .
H23 H 0.0970 0.3924 0.3465 0.129 Uiso 1 1 calc R
Cl5 Cl 0.1905(3) 0.5104(5) 0.33257(17) 0.1458(17) Uani 1 1 d .
Cl6 Cl 0.0992(3) 0.3812(5) 0.27534(16) 0.167(2) Uani 1 1 d .
Cl7 Cl 0.0431(3) 0.5641(4) 0.3264(2) 0.163(2) 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'
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'
F F 0.0171 0.0103 '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
C15 Ru1 C13 65.8(3) . .
C15 Ru1 N2 89.8(3) . 7_566
C13 Ru1 N2 127.5(3) . 7_566
C15 Ru1 N1 127.4(3) . .
C13 Ru1 N1 146.0(3) . .
N2 Ru1 N1 86.0(2) 7_566 .
C15 Ru1 C16 36.9(3) . .
C13 Ru1 C16 78.4(4) . .
N2 Ru1 C16 109.8(3) 7_566 .
N1 Ru1 C16 96.9(3) . .
C15 Ru1 C12 78.4(4) . .
C13 Ru1 C12 37.5(3) . .
N2 Ru1 C12 164.1(3) 7_566 .
N1 Ru1 C12 109.6(3) . .
C16 Ru1 C12 66.5(3) . .
C15 Ru1 C14 37.2(3) . .
C13 Ru1 C14 37.2(3) . .
N2 Ru1 C14 96.2(3) 7_566 .
N1 Ru1 C14 164.2(3) . .
C16 Ru1 C14 67.6(4) . .
C12 Ru1 C14 68.0(4) . .
C15 Ru1 C11 66.8(4) . .
C13 Ru1 C11 66.9(4) . .
N2 Ru1 C11 145.6(3) 7_566 .
N1 Ru1 C11 88.8(3) . .
C16 Ru1 C11 37.3(3) . .
C12 Ru1 C11 36.8(3) . .
C14 Ru1 C11 80.5(4) . .
C15 Ru1 Cl1 143.1(3) . .
C13 Ru1 Cl1 86.4(3) . .
N2 Ru1 Cl1 88.66(17) 7_566 .
N1 Ru1 Cl1 89.25(18) . .
C16 Ru1 Cl1 160.8(2) . .
C12 Ru1 Cl1 94.3(3) . .
C14 Ru1 Cl1 106.4(3) . .
C11 Ru1 Cl1 125.3(3) . .
C3 S1 S2 104.6(3) . .
C6 S2 S1 105.0(3) . .
C1 N1 C5 116.4(7) . .
C1 N1 Ru1 122.6(5) . .
C5 N1 Ru1 120.7(5) . .
C9 N2 C8 116.3(7) . .
C9 N2 Ru1 124.2(5) . 7_566
C8 N2 Ru1 119.5(5) . 7_566
N1 C1 C2 123.4(8) . .
C1 C2 C3 118.1(8) . .
C4 C3 C2 119.7(8) . .
C4 C3 S1 125.4(7) . .
C2 C3 S1 114.9(6) . .
C3 C4 C5 120.3(8) . .
N1 C5 C4 122.0(8) . .
C10 C6 C7 117.1(8) . .
C10 C6 S2 116.7(6) . .
C7 C6 S2 126.2(6) . .
C8 C7 C6 120.4(7) . .
N2 C8 C7 122.9(8) . .
N2 C9 C10 123.5(8) . .
C9 C10 C6 119.7(8) . .
C12 C11 C16 117.6(10) . .
C12 C11 C17 122.0(10) . .
C16 C11 C17 120.4(9) . .
C12 C11 Ru1 70.4(5) . .
C16 C11 Ru1 69.8(5) . .
C17 C11 Ru1 130.0(6) . .
C13 C12 C11 119.6(9) . .
C13 C12 Ru1 69.7(5) . .
C11 C12 Ru1 72.8(5) . .
C14 C13 C12 123.7(9) . .
C14 C13 Ru1 73.1(5) . .
C12 C13 Ru1 72.9(5) . .
C15 C14 C13 114.6(9) . .
C15 C14 C20 121.9(9) . .
C13 C14 C20 123.5(9) . .
C15 C14 Ru1 69.2(5) . .
C13 C14 Ru1 69.7(5) . .
C20 C14 Ru1 131.3(7) . .
C16 C15 C14 124.5(9) . .
C16 C15 Ru1 73.3(5) . .
C14 C15 Ru1 73.6(5) . .
C15 C16 C11 120.0(9) . .
C15 C16 Ru1 69.8(5) . .
C11 C16 Ru1 73.0(5) . .
C19 C17 C11 117.9(10) . .
C19 C17 C18 112.1(10) . .
C11 C17 C18 106.0(10) . .
O2 S3 O1 114.6(7) . .
O2 S3 O3 120.9(11) . .
O1 S3 O3 115.5(8) . .
O2 S3 C21 99.0(14) . .
O1 S3 C21 105.0(11) . .
O3 S3 C21 96.5(12) . .
F1 C21 F3 103(3) . .
F1 C21 F2 106(2) . .
F3 C21 F2 117(3) . .
F1 C21 S3 116(3) . .
F3 C21 S3 109(2) . .
F2 C21 S3 107(2) . .
Cl3 C22 Cl2 111.6(7) . .
Cl3 C22 Cl4 110.8(7) . .
Cl2 C22 Cl4 108.8(7) . .
Cl7 C23 Cl5 109.2(8) . .
Cl7 C23 Cl6 110.5(9) . .
Cl5 C23 Cl6 106.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C15 2.139(8) .
Ru1 C13 2.151(9) .
Ru1 N2 2.152(6) 7_566
Ru1 N1 2.156(6) .
Ru1 C16 2.183(8) .
Ru1 C12 2.193(8) .
Ru1 C14 2.195(8) .
Ru1 C11 2.224(8) .
Ru1 Cl1 2.405(2) .
S1 C3 1.804(8) .
S1 S2 2.031(4) .
S2 C6 1.773(8) .
N1 C1 1.332(10) .
N1 C5 1.359(10) .
N2 C9 1.345(10) .
N2 C8 1.347(9) .
N2 Ru1 2.152(6) 7_566
C1 C2 1.365(12) .
C2 C3 1.381(11) .
C3 C4 1.318(11) .
C4 C5 1.366(11) .
C6 C10 1.375(11) .
C6 C7 1.381(11) .
C7 C8 1.356(11) .
C9 C10 1.362(11) .
C11 C12 1.396(13) .
C11 C16 1.409(13) .
C11 C17 1.526(15) .
C12 C13 1.395(13) .
C13 C14 1.386(12) .
C14 C15 1.385(13) .
C14 C20 1.484(13) .
C15 C16 1.368(13) .
C17 C19 1.432(16) .
C17 C18 1.573(14) .
S3 O2 1.353(7) .
S3 O1 1.375(7) .
S3 O3 1.379(8) .
S3 C21 1.70(4) .
C21 F1 1.337(19) .
C21 F3 1.349(19) .
C21 F2 1.362(19) .
C22 Cl3 1.714(12) .
C22 Cl2 1.739(12) .
C22 Cl4 1.766(13) .
C23 Cl7 1.718(13) .
C23 Cl5 1.732(15) .
C23 Cl6 1.797(15) .
