#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333696.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_4333696
loop_
_publ_author_name
'Peter O. Atolagbe'
'Krista N. Taylor'
'Samantha E. Wood'
'Arnold L. Rheingold'
'Lenora K. Harper'
'Craig A. Bayse'
'Tim J. Brunker'
_publ_section_title
;
 Ruthenium(II) Dichloride Complexes of Chiral, Tetradentate Aminosulfoxide
 Ligands: Stereoisomerism and Redox-Induced Linkage Isomerism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1170
_journal_page_last               1172
_journal_paper_doi               10.1021/ic302188y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C26 H38 Cl2 N2 O2 Ru S2'
_chemical_formula_weight         646.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 102.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.559(2)
_cell_length_b                   9.5482(9)
_cell_length_c                   11.6554(11)
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.30
_cell_volume                     2667.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       rod
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(17)
_refine_ls_extinction_coef       0.00118(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0199
_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)+(0.0270P)²+0.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                4684
_reflns_number_total             4772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302188y_si_002_1.cif
_cod_data_source_block           towson01
_cod_database_code               4333696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.206823(7) 0.111932(12) 0.220772(13) 0.01132(6) Uani 1 1 d .
Cl1 Cl 0.20579(2) 0.12406(6) 0.43027(4) 0.01456(12) Uani 1 1 d .
Cl2 Cl 0.20631(2) 0.10295(7) 0.01528(4) 0.01565(12) Uani 1 1 d .
S1 S 0.13999(3) -0.04899(6) 0.19550(5) 0.01381(13) Uani 1 1 d .
S2 S 0.16495(3) 0.32260(6) 0.20405(5) 0.01367(13) Uani 1 1 d .
O1 O 0.12603(7) -0.13037(17) 0.08467(15) 0.0170(4) Uani 1 1 d .
O2 O 0.13512(8) 0.37200(17) 0.29384(14) 0.0186(4) Uani 1 1 d .
N1 N 0.26068(9) -0.0689(2) 0.26179(16) 0.0133(4) Uani 1 1 d .
N2 N 0.28536(9) 0.2259(2) 0.25885(17) 0.0141(4) Uani 1 1 d .
C1 C 0.07354(10) -0.0161(2) 0.2323(2) 0.0161(5) Uani 1 1 d .
C2 C 0.02698(11) -0.0742(3) 0.1602(2) 0.0210(6) Uani 1 1 d .
H2B H 0.0310 -0.1353 0.0983 0.025 Uiso 1 1 calc R
C3 C -0.02573(11) -0.0429(3) 0.1784(2) 0.0243(6) Uani 1 1 d .
H3A H -0.0577 -0.0815 0.1275 0.029 Uiso 1 1 calc R
C4 C -0.03234(11) 0.0435(3) 0.2696(2) 0.0218(6) Uani 1 1 d .
C5 C 0.01561(10) 0.1013(3) 0.3415(2) 0.0223(5) Uani 1 1 d .
H5A H 0.0118 0.1606 0.4047 0.027 Uiso 1 1 calc R
C6 C 0.06843(11) 0.0742(3) 0.3230(2) 0.0216(6) Uani 1 1 d .
H6A H 0.1004 0.1164 0.3711 0.026 Uiso 1 1 calc R
C7 C -0.08925(11) 0.0844(3) 0.2869(3) 0.0279(6) Uani 1 1 d .
H7A H -0.1179 0.0348 0.2298 0.042 Uiso 1 1 calc R
H7B H -0.0944 0.1857 0.2755 0.042 Uiso 1 1 calc R
H7C H -0.0925 0.0596 0.3667 0.042 Uiso 1 1 calc R
C8 C 0.12185(11) 0.3797(3) 0.0673(2) 0.0160(5) Uani 1 1 d .
C9 C 0.08608(11) 0.2856(2) 0.0001(2) 0.0195(5) Uani 1 1 d .
H9A H 0.0893 0.1882 0.0172 0.023 Uiso 1 1 calc R
C10 C 0.04519(11) 0.3347(3) -0.0929(2) 0.0204(5) Uani 1 1 d .
H10A H 0.0206 0.2696 -0.1395 0.024 Uiso 1 1 calc R
C11 C 0.03932(10) 0.4769(3) -0.1197(2) 0.0174(5) Uani 1 1 d .
C12 C 0.07680(11) 0.5699(2) -0.0501(2) 0.0192(6) Uani 1 1 d .
H12A H 0.0741 0.6673 -0.0673 0.023 Uiso 1 1 calc R
C13 C 0.11757(11) 0.5228(2) 0.0427(2) 0.0183(5) Uani 1 1 d .
H13A H 0.1425 0.5871 0.0894 0.022 Uiso 1 1 calc R
C14 C -0.00566(11) 0.5289(3) -0.2190(2) 0.0223(6) Uani 1 1 d .
H14A H -0.0280 0.4495 -0.2564 0.033 Uiso 1 1 calc R
H14B H 0.0113 0.5765 -0.2770 0.033 Uiso 1 1 calc R
H14C H -0.0297 0.5946 -0.1886 0.033 Uiso 1 1 calc R
C15 C 0.17226(10) -0.1732(2) 0.3101(2) 0.0159(5) Uani 1 1 d .
H15A H 0.1570 -0.1574 0.3809 0.019 Uiso 1 1 calc R
H15B H 0.1623 -0.2698 0.2822 0.019 Uiso 1 1 calc R
C16 C 0.23613(10) -0.1598(2) 0.3437(2) 0.0161(5) Uani 1 1 d .
H16A H 0.2469 -0.1207 0.4241 0.019 Uiso 1 1 calc R
H16B H 0.2526 -0.2546 0.3454 0.019 Uiso 1 1 calc R
C17 C 0.26567(11) -0.1599(2) 0.1603(2) 0.0183(5) Uani 1 1 d .
H17A H 0.2910 -0.2380 0.1884 0.027 Uiso 1 1 calc R
H17B H 0.2805 -0.1049 0.1031 0.027 Uiso 1 1 calc R
H17C H 0.2288 -0.1966 0.1229 0.027 Uiso 1 1 calc R
C18 C 0.31953(10) -0.0161(2) 0.3158(2) 0.0157(5) Uani 1 1 d .
H18A H 0.3411 -0.0225 0.2524 0.019 Uiso 1 1 calc R
C19 C 0.35122(10) -0.1061(2) 0.4188(2) 0.0176(5) Uani 1 1 d .
H19A H 0.3326 -0.0987 0.4859 0.021 Uiso 1 1 calc R
H19B H 0.3503 -0.2055 0.3944 0.021 Uiso 1 1 calc R
C20 C 0.41160(11) -0.0579(3) 0.4573(2) 0.0217(5) Uani 1 1 d .
H20A H 0.4310 -0.0709 0.3919 0.026 Uiso 1 1 calc R
H20B H 0.4310 -0.1153 0.5246 0.026 Uiso 1 1 calc R
C21 C 0.41383(10) 0.0966(3) 0.4930(2) 0.0218(5) Uani 1 1 d .
H21A H 0.4532 0.1276 0.5155 0.026 Uiso 1 1 calc R
H21B H 0.3968 0.1085 0.5619 0.026 Uiso 1 1 calc R
C22 C 0.38243(11) 0.1864(3) 0.3909(2) 0.0203(5) Uani 1 1 d .
H22A H 0.4008 0.1787 0.3235 0.024 Uiso 1 1 calc R
H22B H 0.3836 0.2859 0.4154 0.024 Uiso 1 1 calc R
C23 C 0.32155(10) 0.1379(2) 0.35363(19) 0.0149(5) Uani 1 1 d .
H23A H 0.3050 0.1434 0.4247 0.018 Uiso 1 1 calc R
C24 C 0.31361(11) 0.2453(3) 0.1578(2) 0.0179(5) Uani 1 1 d .
H24A H 0.3482 0.2983 0.1843 0.027 Uiso 1 1 calc R
H24B H 0.2888 0.2968 0.0946 0.027 Uiso 1 1 calc R
H24C H 0.3222 0.1535 0.1286 0.027 Uiso 1 1 calc R
C25 C 0.27387(11) 0.3666(2) 0.3038(2) 0.0163(5) Uani 1 1 d .
H25A H 0.3077 0.4258 0.3138 0.020 Uiso 1 1 calc R
H25B H 0.2639 0.3568 0.3813 0.020 Uiso 1 1 calc R
C26 C 0.22601(10) 0.4353(2) 0.2171(2) 0.0177(5) Uani 1 1 d .
H26A H 0.2358 0.4462 0.1396 0.021 Uiso 1 1 calc R
H26B H 0.2182 0.5291 0.2458 0.021 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
N1 Ru1 N2 83.20(8)
N1 Ru1 S1 82.88(6)
N2 Ru1 S1 166.04(5)
N1 Ru1 S2 168.22(5)
N2 Ru1 S2 86.49(6)
S1 Ru1 S2 107.25(3)
N1 Ru1 Cl2 93.58(5)
N2 Ru1 Cl2 91.93(5)
S1 Ru1 Cl2 89.97(2)
S2 Ru1 Cl2 92.44(2)
N1 Ru1 Cl1 87.47(5)
N2 Ru1 Cl1 88.50(5)
S1 Ru1 Cl1 89.85(2)
S2 Ru1 Cl1 86.59(2)
Cl2 Ru1 Cl1 178.91(2)
O1 S1 C1 104.42(11)
O1 S1 C15 106.09(10)
C1 S1 C15 102.10(11)
O1 S1 Ru1 120.16(8)
C1 S1 Ru1 121.94(8)
C15 S1 Ru1 99.28(8)
O2 S2 C8 104.14(11)
O2 S2 C26 106.11(11)
C8 S2 C26 102.13(11)
O2 S2 Ru1 120.77(7)
C8 S2 Ru1 121.25(8)
C26 S2 Ru1 99.68(8)
C17 N1 C16 106.16(18)
C17 N1 C18 106.50(19)
C16 N1 C18 113.62(18)
C17 N1 Ru1 116.15(14)
C16 N1 Ru1 106.84(14)
C18 N1 Ru1 107.79(14)
C25 N2 C24 108.61(18)
C25 N2 C23 111.73(18)
C24 N2 C23 110.05(19)
C25 N2 Ru1 107.18(15)
C24 N2 Ru1 116.22(14)
C23 N2 Ru1 103.01(13)
C2 C1 C6 120.8(2)
C2 C1 S1 117.28(19)
C6 C1 S1 121.65(19)
C1 C2 C3 119.8(2)
C4 C3 C2 121.0(2)
C3 C4 C5 118.1(2)
C3 C4 C7 121.7(2)
C5 C4 C7 120.0(2)
C6 C5 C4 121.8(2)
C5 C6 C1 118.4(2)
C9 C8 C13 120.8(2)
C9 C8 S2 119.15(19)
C13 C8 S2 118.89(19)
C8 C9 C10 119.2(2)
C9 C10 C11 121.7(2)
C10 C11 C12 117.7(2)
C10 C11 C14 121.2(2)
C12 C11 C14 121.1(2)
C13 C12 C11 121.3(2)
C12 C13 C8 119.3(2)
C16 C15 S1 112.78(16)
N1 C16 C15 114.37(18)
N1 C18 C23 113.7(2)
N1 C18 C19 114.1(2)
C23 C18 C19 109.30(18)
C20 C19 C18 110.77(19)
C19 C20 C21 110.2(2)
C20 C21 C22 110.25(19)
C21 C22 C23 110.2(2)
N2 C23 C18 110.21(18)
N2 C23 C22 114.84(19)
C18 C23 C22 109.9(2)
N2 C25 C26 109.45(18)
C25 C26 S2 107.66(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru1 N1 2.164(2)
Ru1 N2 2.175(2)
Ru1 S1 2.2208(6)
Ru1 S2 2.2482(6)
Ru1 Cl2 2.3939(5)
Ru1 Cl1 2.4502(5)
S1 O1 1.4824(17)
S1 C1 1.803(3)
S1 C15 1.833(2)
S2 O2 1.4791(18)
S2 C8 1.796(3)
S2 C26 1.825(2)
N1 C17 1.495(3)
N1 C16 1.510(3)
N1 C18 1.531(3)
N2 C25 1.491(3)
N2 C24 1.503(3)
N2 C23 1.513(3)
C1 C2 1.380(3)
C1 C6 1.391(3)
C2 C3 1.389(4)
C3 C4 1.382(4)
C4 C5 1.402(3)
C4 C7 1.507(4)
C5 C6 1.385(4)
C8 C9 1.376(3)
C8 C13 1.395(3)
C9 C10 1.390(3)
C10 C11 1.394(3)
C11 C12 1.403(3)
C11 C14 1.500(3)
C12 C13 1.380(3)
C15 C16 1.537(3)
C18 C23 1.533(3)
C18 C19 1.543(3)
C19 C20 1.524(3)
C20 C21 1.530(4)
C21 C22 1.532(3)
C22 C23 1.535(3)
C25 C26 1.522(3)
