#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:21:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179965 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/59/7025927.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_7025927
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            'C44 H48 Cl6 F6 N4 O6 Ru2 S6'
_chemical_formula_weight         1450.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.793(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.808(4)
_cell_length_b                   14.203(4)
_cell_length_c                   15.707(4)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.677
_cell_measurement_theta_min      2.350
_cell_volume                     2786.4(14)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13213
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        4.40
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_correction_T_min  0.8769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0497
_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)+(0.0602P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3428
_reflns_number_total             5980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00057d.txt
_cod_data_source_block           Complex_3c_CH2Cl2
_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        2786.5(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7025927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.73608(3) 0.26170(3) 0.55603(3) 0.03597(14) Uani 1 1 d .
Cl1 Cl 0.79517(11) 0.26449(9) 0.71223(8) 0.0500(3) Uani 1 1 d .
N1 N 0.9021(3) 0.2647(3) 0.5485(3) 0.0387(9) Uani 1 1 d .
N2 N 1.2502(3) -0.1115(3) 0.4347(3) 0.0384(10) Uani 1 1 d .
S1 S 1.25566(10) 0.25918(9) 0.54124(9) 0.0494(3) Uani 1 1 d .
S2 S 1.26619(11) 0.20877(9) 0.42242(9) 0.0485(4) Uani 1 1 d .
C1 C 0.9332(4) 0.2342(3) 0.4777(3) 0.0436(12) Uani 1 1 d .
H1 H 0.8806 0.2145 0.4302 0.052 Uiso 1 1 calc R
C2 C 1.0369(4) 0.2302(3) 0.4704(3) 0.0425(12) Uani 1 1 d .
H2 H 1.0538 0.2057 0.4203 0.051 Uiso 1 1 calc R
C3 C 1.1172(4) 0.2628(3) 0.5380(3) 0.0376(11) Uani 1 1 d .
C4 C 1.0865(4) 0.2986(4) 0.6101(3) 0.0495(14) Uani 1 1 d .
H4 H 1.1374 0.3233 0.6563 0.059 Uiso 1 1 calc R
C5 C 0.9809(4) 0.2978(4) 0.6135(3) 0.0514(14) Uani 1 1 d .
H5 H 0.9622 0.3213 0.6633 0.062 Uiso 1 1 calc R
C6 C 1.2589(4) 0.0850(3) 0.4323(3) 0.0387(11) Uani 1 1 d .
C7 C 1.2303(4) 0.0379(3) 0.4993(3) 0.0467(13) Uani 1 1 d .
H7 H 1.2126 0.0712 0.5451 0.056 Uiso 1 1 calc R
C8 C 1.2276(4) -0.0586(3) 0.4991(3) 0.0457(13) Uani 1 1 d .
H8 H 1.2092 -0.0891 0.5460 0.055 Uiso 1 1 calc R
C9 C 1.2782(4) -0.0650(4) 0.3700(3) 0.0479(13) Uani 1 1 d .
H9 H 1.2950 -0.0998 0.3247 0.057 Uiso 1 1 calc R
C10 C 1.2839(4) 0.0324(4) 0.3660(3) 0.0484(14) Uani 1 1 d .
H10 H 1.3042 0.0617 0.3192 0.058 Uiso 1 1 calc R
C11 C 0.6622(4) 0.4026(3) 0.5575(3) 0.0444(13) Uani 1 1 d .
C12 C 0.5909(4) 0.3307(4) 0.5728(4) 0.0470(13) Uani 1 1 d .
H12 H 0.5631 0.3339 0.6226 0.056 Uiso 1 1 calc R
C13 C 0.5617(4) 0.2558(4) 0.5150(4) 0.0494(13) Uani 1 1 d .
H13 H 0.5143 0.2105 0.5266 0.059 Uiso 1 1 calc R
C14 C 0.6033(4) 0.2476(4) 0.4386(4) 0.0526(14) Uani 1 1 d .
C15 C 0.6746(4) 0.3168(4) 0.4242(3) 0.0567(16) Uani 1 1 d .
H15 H 0.7035 0.3132 0.3750 0.068 Uiso 1 1 calc R
C16 C 0.7037(4) 0.3928(4) 0.4834(4) 0.0542(15) Uani 1 1 d .
H16 H 0.7521 0.4375 0.4722 0.065 Uiso 1 1 calc R
C17 C 0.6874(4) 0.4834(4) 0.6200(4) 0.0578(15) Uani 1 1 d .
H17 H 0.6853 0.4597 0.6782 0.069 Uiso 1 1 calc R
C18 C 0.7973(5) 0.5246(5) 0.6253(5) 0.087(2) Uani 1 1 d .
H18A H 0.8507 0.4807 0.6537 0.131 Uiso 1 1 calc R
H18B H 0.8041 0.5823 0.6579 0.131 Uiso 1 1 calc R
H18C H 0.8069 0.5371 0.5674 0.131 Uiso 1 1 calc R
C19 C 0.6014(5) 0.5570(4) 0.5963(4) 0.0708(18) Uani 1 1 d .
H19A H 0.6013 0.5816 0.5394 0.106 Uiso 1 1 calc R
H19B H 0.6149 0.6070 0.6384 0.106 Uiso 1 1 calc R
H19C H 0.5330 0.5292 0.5961 0.106 Uiso 1 1 calc R
C20 C 0.5695(5) 0.1667(5) 0.3763(4) 0.083(2) Uani 1 1 d .
H20A H 0.5091 0.1854 0.3315 0.125 Uiso 1 1 calc R
H20B H 0.5501 0.1138 0.4075 0.125 Uiso 1 1 calc R
H20C H 0.6278 0.1495 0.3501 0.125 Uiso 1 1 calc R
S3 S 0.38695(15) 0.41393(12) 0.74827(10) 0.0693(5) Uani 1 1 d .
O1 O 0.4850(4) 0.3596(4) 0.7607(3) 0.1120(18) Uani 1 1 d .
O2 O 0.3113(4) 0.3772(4) 0.7921(3) 0.0928(15) Uani 1 1 d .
O3 O 0.3458(4) 0.4457(3) 0.6623(3) 0.0944(16) Uani 1 1 d .
C21 C 0.4342(6) 0.5170(6) 0.8073(5) 0.081(2) Uani 1 1 d .
F1 F 0.4708(4) 0.5019(4) 0.8901(3) 0.1179(16) Uani 1 1 d .
F2 F 0.5091(4) 0.5608(4) 0.7775(3) 0.138(2) Uani 1 1 d .
F3 F 0.3548(4) 0.5800(3) 0.8026(3) 0.1313(18) Uani 1 1 d .
C22 C 0.0815(8) 0.6344(6) 0.7378(6) 0.131(3) Uani 1 1 d .
H22A H 0.0374 0.6875 0.7132 0.157 Uiso 1 1 calc R
H22B H 0.1530 0.6582 0.7616 0.157 Uiso 1 1 calc R
Cl2 Cl 0.0316(2) 0.5889(2) 0.82166(19) 0.1460(10) Uani 1 1 d .
Cl3 Cl 0.0879(2) 0.55775(19) 0.6554(2) 0.1606(12) 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'
Ru Ru -1.2594 0.8363 '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'
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
N2 Ru1 N1 87.49(14) 3_756 .
N2 Ru1 C12 120.08(18) 3_756 .
N1 Ru1 C12 151.68(17) . .
N2 Ru1 C16 153.00(19) 3_756 .
N1 Ru1 C16 91.73(18) . .
C12 Ru1 C16 66.9(2) . .
N2 Ru1 C13 92.55(17) 3_756 .
N1 Ru1 C13 160.18(18) . .
C12 Ru1 C13 37.38(19) . .
C16 Ru1 C13 79.3(2) . .
N2 Ru1 C15 115.3(2) 3_756 .
N1 Ru1 C15 95.39(18) . .
C12 Ru1 C15 79.3(2) . .
C16 Ru1 C15 37.9(2) . .
C13 Ru1 C15 66.7(2) . .
N2 Ru1 C11 158.00(17) 3_756 .
N1 Ru1 C11 114.30(17) . .
C12 Ru1 C11 37.92(18) . .
C16 Ru1 C11 36.86(19) . .
C13 Ru1 C11 68.10(19) . .
C15 Ru1 C11 67.8(2) . .
N2 Ru1 C14 90.12(18) 3_756 .
N1 Ru1 C14 122.60(19) . .
C12 Ru1 C14 67.8(2) . .
C16 Ru1 C14 67.7(2) . .
C13 Ru1 C14 37.6(2) . .
C15 Ru1 C14 36.8(2) . .
C11 Ru1 C14 80.80(19) . .
N2 Ru1 Cl1 86.84(11) 3_756 .
N1 Ru1 Cl1 87.95(11) . .
C12 Ru1 Cl1 87.33(14) . .
C16 Ru1 Cl1 120.12(16) . .
C13 Ru1 Cl1 111.85(16) . .
C15 Ru1 Cl1 157.74(17) . .
C11 Ru1 Cl1 90.77(14) . .
C14 Ru1 Cl1 149.15(17) . .
C1 N1 C5 115.6(4) . .
C1 N1 Ru1 121.3(3) . .
C5 N1 Ru1 123.1(3) . .
C9 N2 C8 116.1(4) . .
C9 N2 Ru1 121.0(3) . 3_756
C8 N2 Ru1 122.3(3) . 3_756
C3 S1 S2 104.75(17) . .
C6 S2 S1 104.74(18) . .
N1 C1 C2 124.1(5) . .
C1 C2 C3 119.8(5) . .
C4 C3 C2 117.1(5) . .
C4 C3 S1 117.1(4) . .
C2 C3 S1 125.8(4) . .
C5 C4 C3 119.7(5) . .
N1 C5 C4 123.7(5) . .
C7 C6 C10 117.7(4) . .
C7 C6 S2 125.7(4) . .
C10 C6 S2 116.6(4) . .
C6 C7 C8 119.9(5) . .
N2 C8 C7 123.5(5) . .
N2 C9 C10 123.8(5) . .
C6 C10 C9 118.9(5) . .
C16 C11 C12 116.6(5) . .
C16 C11 C17 124.0(5) . .
C12 C11 C17 119.4(5) . .
C16 C11 Ru1 70.0(3) . .
C12 C11 Ru1 69.3(3) . .
C17 C11 Ru1 131.9(4) . .
C13 C12 C11 121.7(5) . .
C13 C12 Ru1 71.9(3) . .
C11 C12 Ru1 72.8(3) . .
C12 C13 C14 121.0(5) . .
C12 C13 Ru1 70.7(3) . .
C14 C13 Ru1 72.7(3) . .
C15 C14 C13 117.4(5) . .
C15 C14 C20 122.4(6) . .
C13 C14 C20 120.2(6) . .
C15 C14 Ru1 70.3(3) . .
C13 C14 Ru1 69.7(3) . .
C20 C14 Ru1 131.6(4) . .
C14 C15 C16 121.1(5) . .
C14 C15 Ru1 72.9(3) . .
C16 C15 Ru1 70.4(3) . .
C11 C16 C15 122.0(5) . .
C11 C16 Ru1 73.1(3) . .
C15 C16 Ru1 71.6(3) . .
C11 C17 C19 109.3(5) . .
C11 C17 C18 113.3(5) . .
C19 C17 C18 111.6(5) . .
O2 S3 O3 115.8(3) . .
O2 S3 O1 114.0(3) . .
O3 S3 O1 115.4(3) . .
O2 S3 C21 104.1(3) . .
O3 S3 C21 104.4(3) . .
O1 S3 C21 100.6(4) . .
F1 C21 F2 107.8(6) . .
F1 C21 F3 105.4(6) . .
F2 C21 F3 105.6(7) . .
F1 C21 S3 113.2(6) . .
F2 C21 S3 113.5(5) . .
F3 C21 S3 110.8(5) . .
Cl3 C22 Cl2 115.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 2.143(4) 3_756
Ru1 N1 2.156(4) .
Ru1 C12 2.169(5) .
Ru1 C16 2.175(5) .
Ru1 C13 2.185(5) .
Ru1 C15 2.190(5) .
Ru1 C11 2.216(5) .
Ru1 C14 2.224(5) .
Ru1 Cl1 2.4023(15) .
N1 C1 1.334(6) .
N1 C5 1.351(6) .
N2 C9 1.326(6) .
N2 C8 1.341(6) .
N2 Ru1 2.143(4) 3_756
S1 C3 1.763(5) .
S1 S2 2.031(2) .
S2 C6 1.769(5) .
C1 C2 1.359(7) .
C2 C3 1.384(7) .
C3 C4 1.376(7) .
C4 C5 1.365(7) .
C6 C7 1.365(6) .
C6 C10 1.375(7) .
C7 C8 1.371(6) .
C9 C10 1.388(7) .
C11 C16 1.389(7) .
C11 C12 1.425(7) .
C11 C17 1.500(7) .
C12 C13 1.395(7) .
C13 C14 1.421(8) .
C14 C15 1.394(8) .
C14 C20 1.509(8) .
C15 C16 1.420(8) .
C17 C19 1.503(7) .
C17 C18 1.510(8) .
S3 O2 1.408(5) .
S3 O3 1.411(4) .
S3 O1 1.450(5) .
S3 C21 1.766(8) .
C21 F1 1.300(7) .
C21 F2 1.314(8) .
C21 F3 1.345(8) .
C22 Cl3 1.706(8) .
C22 Cl2 1.714(8) .
