

data_global


data_zg29
#TrackingRef '18428_web_deposit_cif_file_0_ZhibinGuan_1362880464.zg29.cif'


_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H14 Cl2 Ru S'
_chemical_formula_weight         338.24

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   7.0069(4)
_cell_length_b                   12.8404(7)
_cell_length_c                   12.4298(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9276(5)
_cell_angle_gamma                90.00
_cell_volume                     1116.87(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.31

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_T_max  0.6521
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12519
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.56
_reflns_number_total             2627
_reflns_number_gt                2580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.6015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2627
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0410
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.180074(15) 0.182403(8) 0.837872(8) 0.00929(5) Uani 1 1 d . . .
Cl1 Cl 0.06165(5) 0.35751(3) 0.84917(3) 0.01696(8) Uani 1 1 d . . .
Cl2 Cl 0.49040(5) 0.25854(3) 0.81095(3) 0.01707(8) Uani 1 1 d . . .
S1 S 0.13266(5) 0.21261(3) 0.65056(3) 0.01435(8) Uani 1 1 d . . .
C1 C -0.0594(2) 0.12085(11) 0.92247(11) 0.0135(3) Uani 1 1 d . . .
C2 C 0.0903(2) 0.14447(11) 1.00095(12) 0.0150(3) Uani 1 1 d . . .
C3 C 0.2741(2) 0.10559(11) 0.98943(12) 0.0162(3) Uani 1 1 d . . .
C4 C 0.3107(2) 0.03974(11) 0.90020(12) 0.0152(3) Uani 1 1 d . . .
C5 C 0.1616(2) 0.01213(11) 0.82546(12) 0.0137(3) Uani 1 1 d . . .
C6 C -0.0264(2) 0.05386(11) 0.83537(11) 0.0126(3) Uani 1 1 d . . .
C7 C -0.1848(2) 0.02899(12) 0.75309(12) 0.0158(3) Uani 1 1 d . . .
C8 C -0.1371(2) 0.04487(12) 0.63573(12) 0.0175(3) Uani 1 1 d . . .
C9 C -0.0971(2) 0.15759(13) 0.60649(13) 0.0186(3) Uani 1 1 d . . .
C10 C 0.2926(3) 0.12921(13) 0.58164(13) 0.0212(3) Uani 1 1 d . . .
H1 H -0.179(3) 0.1526(16) 0.9281(16) 0.021(5) Uiso 1 1 d . . .
H2 H 0.064(3) 0.1907(15) 1.0567(17) 0.018(5) Uiso 1 1 d . . .
H3 H 0.374(3) 0.1282(17) 1.0339(17) 0.024(5) Uiso 1 1 d . . .
H4 H 0.427(3) 0.0180(16) 0.8892(16) 0.018(5) Uiso 1 1 d . . .
H5 H 0.192(3) -0.0304(16) 0.7667(15) 0.018(5) Uiso 1 1 d . . .
H7A H -0.221(3) -0.0444(16) 0.7629(15) 0.018(5) Uiso 1 1 d . . .
H7B H -0.294(3) 0.0700(15) 0.7670(15) 0.018(5) Uiso 1 1 d . . .
H8A H -0.037(3) 0.0016(15) 0.6164(15) 0.016(4) Uiso 1 1 d . . .
H8B H -0.251(3) 0.0246(16) 0.5935(16) 0.019(5) Uiso 1 1 d . . .
H9A H -0.189(3) 0.2024(17) 0.6390(17) 0.021(5) Uiso 1 1 d . . .
H9B H -0.100(3) 0.1665(16) 0.5308(18) 0.024(5) Uiso 1 1 d . . .
H10A H 0.277(3) 0.1425(18) 0.5080(19) 0.029(5) Uiso 1 1 d . . .
H10B H 0.271(3) 0.0580(17) 0.5969(16) 0.023(5) Uiso 1 1 d . . .
H10C H 0.416(3) 0.1470(18) 0.6075(18) 0.030(6) Uiso 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Cnt 1.670 . ?
Ru1 C4 2.1729(14) . ?
Ru1 C1 2.1738(14) . ?
Ru1 C6 2.1941(14) . ?
Ru1 C5 2.1952(15) . ?
Ru1 C3 2.1975(15) . ?
Ru1 C2 2.2073(14) . ?
Ru1 S1 2.3670(4) . ?
Ru1 Cl1 2.4032(4) . ?
Ru1 Cl2 2.4228(4) . ?
S1 C10 1.7987(17) . ?
S1 C9 1.8165(17) . ?
C1 C6 1.411(2) . ?
C1 C2 1.428(2) . ?
C2 C3 1.396(2) . ?
C3 C4 1.428(2) . ?
C4 C5 1.408(2) . ?
C5 C6 1.433(2) . ?
C6 C7 1.505(2) . ?
C7 C8 1.527(2) . ?
C8 C9 1.522(2) . ?

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
Cnt Ru1 Cl1 128.2 . . ?
Cnt Ru1 Cl2 129.0 . . ?
Cnt Ru1 S1 130.5 . . ?
C4 Ru1 C1 80.94(6) . . ?
C4 Ru1 C6 68.67(6) . . ?
C1 Ru1 C6 37.69(5) . . ?
C4 Ru1 C5 37.59(5) . . ?
C1 Ru1 C5 68.14(5) . . ?
C6 Ru1 C5 38.12(5) . . ?
C4 Ru1 C3 38.15(6) . . ?
C1 Ru1 C3 68.11(6) . . ?
C6 Ru1 C3 80.97(6) . . ?
C5 Ru1 C3 68.12(6) . . ?
C4 Ru1 C2 67.74(6) . . ?
C1 Ru1 C2 38.03(5) . . ?
C6 Ru1 C2 68.18(5) . . ?
C5 Ru1 C2 79.99(5) . . ?
C3 Ru1 C2 36.94(6) . . ?
C4 Ru1 S1 121.62(4) . . ?
C1 Ru1 S1 117.54(4) . . ?
C6 Ru1 S1 92.87(4) . . ?
C5 Ru1 S1 95.12(4) . . ?
C3 Ru1 S1 159.66(4) . . ?
C2 Ru1 S1 155.12(4) . . ?
C4 Ru1 Cl1 155.28(4) . . ?
C1 Ru1 Cl1 91.98(4) . . ?
C6 Ru1 Cl1 118.38(4) . . ?
C5 Ru1 Cl1 156.44(4) . . ?
C3 Ru1 Cl1 117.33(4) . . ?
C2 Ru1 Cl1 92.14(4) . . ?
S1 Ru1 Cl1 82.683(13) . . ?
C4 Ru1 Cl2 91.42(4) . . ?
C1 Ru1 Cl2 159.03(4) . . ?
C6 Ru1 Cl2 153.82(4) . . ?
C5 Ru1 Cl2 116.25(4) . . ?
C3 Ru1 Cl2 93.87(4) . . ?
C2 Ru1 Cl2 121.05(4) . . ?
S1 Ru1 Cl2 83.103(13) . . ?
Cl1 Ru1 Cl2 86.879(13) . . ?
C10 S1 C9 100.89(8) . . ?
C10 S1 Ru1 108.14(6) . . ?
C9 S1 Ru1 108.09(5) . . ?
C6 C1 C2 120.70(13) . . ?
C6 C1 Ru1 71.94(8) . . ?
C2 C1 Ru1 72.26(8) . . ?
C3 C2 C1 120.22(14) . . ?
C3 C2 Ru1 71.14(9) . . ?
C1 C2 Ru1 69.71(8) . . ?
C2 C3 C4 119.65(14) . . ?
C2 C3 Ru1 71.91(8) . . ?
C4 C3 Ru1 69.99(8) . . ?
C5 C4 C3 120.32(14) . . ?
C5 C4 Ru1 72.06(8) . . ?
C3 C4 Ru1 71.86(8) . . ?
C4 C5 C6 120.24(13) . . ?
C4 C5 Ru1 70.34(9) . . ?
C6 C5 Ru1 70.90(8) . . ?
C1 C6 C5 118.75(13) . . ?
C1 C6 C7 120.46(13) . . ?
C5 C6 C7 120.77(13) . . ?
C1 C6 Ru1 70.37(8) . . ?
C5 C6 Ru1 70.98(8) . . ?
C7 C6 Ru1 129.22(10) . . ?
C6 C7 C8 115.54(12) . . ?
C9 C8 C7 114.03(13) . . ?
C8 C9 S1 117.99(11) . . ?

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
C4 Ru1 S1 C10 -20.74(8) . . . . ?
C1 Ru1 S1 C10 -117.19(7) . . . . ?
C6 Ru1 S1 C10 -87.36(7) . . . . ?
C5 Ru1 S1 C10 -49.21(7) . . . . ?
C3 Ru1 S1 C10 -15.83(14) . . . . ?
C2 Ru1 S1 C10 -126.42(11) . . . . ?
Cl1 Ru1 S1 C10 154.39(6) . . . . ?
Cl2 Ru1 S1 C10 66.67(6) . . . . ?
C4 Ru1 S1 C9 87.70(8) . . . . ?
C1 Ru1 S1 C9 -8.76(7) . . . . ?
C6 Ru1 S1 C9 21.07(7) . . . . ?
C5 Ru1 S1 C9 59.22(7) . . . . ?
C3 Ru1 S1 C9 92.60(13) . . . . ?
C2 Ru1 S1 C9 -17.99(11) . . . . ?
Cl1 Ru1 S1 C9 -97.18(6) . . . . ?
Cl2 Ru1 S1 C9 175.10(6) . . . . ?
C4 Ru1 C1 C6 -66.67(9) . . . . ?
C5 Ru1 C1 C6 -29.86(8) . . . . ?
C3 Ru1 C1 C6 -104.10(9) . . . . ?
C2 Ru1 C1 C6 -131.92(13) . . . . ?
S1 Ru1 C1 C6 54.36(9) . . . . ?
Cl1 Ru1 C1 C6 137.14(8) . . . . ?
Cl2 Ru1 C1 C6 -136.41(10) . . . . ?
C4 Ru1 C1 C2 65.25(9) . . . . ?
C6 Ru1 C1 C2 131.92(13) . . . . ?
C5 Ru1 C1 C2 102.07(9) . . . . ?
C3 Ru1 C1 C2 27.83(8) . . . . ?
S1 Ru1 C1 C2 -173.72(7) . . . . ?
Cl1 Ru1 C1 C2 -90.94(8) . . . . ?
Cl2 Ru1 C1 C2 -4.49(16) . . . . ?
C6 C1 C2 C3 3.2(2) . . . . ?
Ru1 C1 C2 C3 -52.12(12) . . . . ?
C6 C1 C2 Ru1 55.35(12) . . . . ?
C4 Ru1 C2 C3 29.59(9) . . . . ?
C1 Ru1 C2 C3 133.89(13) . . . . ?
C6 Ru1 C2 C3 104.55(10) . . . . ?
C5 Ru1 C2 C3 66.73(9) . . . . ?
S1 Ru1 C2 C3 147.23(9) . . . . ?
Cl1 Ru1 C2 C3 -135.62(8) . . . . ?
Cl2 Ru1 C2 C3 -47.98(10) . . . . ?
C4 Ru1 C2 C1 -104.30(9) . . . . ?
C6 Ru1 C2 C1 -29.34(8) . . . . ?
C5 Ru1 C2 C1 -67.16(9) . . . . ?
C3 Ru1 C2 C1 -133.89(13) . . . . ?
S1 Ru1 C2 C1 13.34(15) . . . . ?
Cl1 Ru1 C2 C1 90.48(8) . . . . ?
Cl2 Ru1 C2 C1 178.13(7) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
Ru1 C2 C3 C4 -53.12(12) . . . . ?
C1 C2 C3 Ru1 51.47(12) . . . . ?
C4 Ru1 C3 C2 -132.28(13) . . . . ?
C1 Ru1 C3 C2 -28.58(9) . . . . ?
C6 Ru1 C3 C2 -65.48(9) . . . . ?
C5 Ru1 C3 C2 -102.86(10) . . . . ?
S1 Ru1 C3 C2 -139.06(11) . . . . ?
Cl1 Ru1 C3 C2 51.88(9) . . . . ?
Cl2 Ru1 C3 C2 140.36(8) . . . . ?
C1 Ru1 C3 C4 103.70(10) . . . . ?
C6 Ru1 C3 C4 66.80(9) . . . . ?
C5 Ru1 C3 C4 29.43(9) . . . . ?
C2 Ru1 C3 C4 132.28(13) . . . . ?
S1 Ru1 C3 C4 -6.77(18) . . . . ?
Cl1 Ru1 C3 C4 -175.84(7) . . . . ?
Cl2 Ru1 C3 C4 -87.35(9) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
Ru1 C3 C4 C5 -55.45(12) . . . . ?
C2 C3 C4 Ru1 54.02(12) . . . . ?
C1 Ru1 C4 C5 65.74(9) . . . . ?
C6 Ru1 C4 C5 28.68(8) . . . . ?
C3 Ru1 C4 C5 131.64(13) . . . . ?
C2 Ru1 C4 C5 102.93(9) . . . . ?
S1 Ru1 C4 C5 -51.11(9) . . . . ?
Cl1 Ru1 C4 C5 140.51(9) . . . . ?
Cl2 Ru1 C4 C5 -133.88(8) . . . . ?
C1 Ru1 C4 C3 -65.91(9) . . . . ?
C6 Ru1 C4 C3 -102.97(10) . . . . ?
C5 Ru1 C4 C3 -131.65(13) . . . . ?
C2 Ru1 C4 C3 -28.72(9) . . . . ?
S1 Ru1 C4 C3 177.24(7) . . . . ?
Cl1 Ru1 C4 C3 8.86(16) . . . . ?
Cl2 Ru1 C4 C3 94.47(9) . . . . ?
C3 C4 C5 C6 3.0(2) . . . . ?
Ru1 C4 C5 C6 -52.38(12) . . . . ?
C3 C4 C5 Ru1 55.35(12) . . . . ?
C1 Ru1 C5 C4 -104.06(9) . . . . ?
C6 Ru1 C5 C4 -133.60(12) . . . . ?
C3 Ru1 C5 C4 -29.83(9) . . . . ?
C2 Ru1 C5 C4 -66.34(9) . . . . ?
S1 Ru1 C5 C4 138.28(8) . . . . ?
Cl1 Ru1 C5 C4 -138.29(9) . . . . ?
Cl2 Ru1 C5 C4 53.46(9) . . . . ?
C4 Ru1 C5 C6 133.60(12) . . . . ?
C1 Ru1 C5 C6 29.54(8) . . . . ?
C3 Ru1 C5 C6 103.77(9) . . . . ?
C2 Ru1 C5 C6 67.26(9) . . . . ?
S1 Ru1 C5 C6 -88.12(8) . . . . ?
Cl1 Ru1 C5 C6 -4.69(15) . . . . ?
Cl2 Ru1 C5 C6 -172.94(7) . . . . ?
C2 C1 C6 C5 -1.7(2) . . . . ?
Ru1 C1 C6 C5 53.82(11) . . . . ?
C2 C1 C6 C7 179.81(13) . . . . ?
Ru1 C1 C6 C7 -124.68(13) . . . . ?
C2 C1 C6 Ru1 -55.50(12) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
Ru1 C5 C6 C1 -53.53(11) . . . . ?
C4 C5 C6 C7 177.10(13) . . . . ?
Ru1 C5 C6 C7 124.97(13) . . . . ?
C4 C5 C6 Ru1 52.13(12) . . . . ?
C4 Ru1 C6 C1 103.23(9) . . . . ?
C5 Ru1 C6 C1 131.54(12) . . . . ?
C3 Ru1 C6 C1 65.68(9) . . . . ?
C2 Ru1 C6 C1 29.59(8) . . . . ?
S1 Ru1 C6 C1 -133.82(8) . . . . ?
Cl1 Ru1 C6 C1 -50.59(9) . . . . ?
Cl2 Ru1 C6 C1 146.00(8) . . . . ?
C4 Ru1 C6 C5 -28.31(8) . . . . ?
C1 Ru1 C6 C5 -131.54(12) . . . . ?
C3 Ru1 C6 C5 -65.86(9) . . . . ?
C2 Ru1 C6 C5 -101.95(9) . . . . ?
S1 Ru1 C6 C5 94.64(8) . . . . ?
Cl1 Ru1 C6 C5 177.87(7) . . . . ?
Cl2 Ru1 C6 C5 14.47(14) . . . . ?
C4 Ru1 C6 C7 -142.96(14) . . . . ?
C1 Ru1 C6 C7 113.81(16) . . . . ?
C5 Ru1 C6 C7 -114.65(16) . . . . ?
C3 Ru1 C6 C7 179.49(14) . . . . ?
C2 Ru1 C6 C7 143.40(14) . . . . ?
S1 Ru1 C6 C7 -20.01(13) . . . . ?
Cl1 Ru1 C6 C7 63.22(14) . . . . ?
Cl2 Ru1 C6 C7 -100.19(14) . . . . ?
C1 C6 C7 C8 128.62(15) . . . . ?
C5 C6 C7 C8 -49.85(19) . . . . ?
Ru1 C6 C7 C8 39.94(19) . . . . ?
C6 C7 C8 C9 -64.58(18) . . . . ?
C7 C8 C9 S1 76.13(17) . . . . ?
C10 S1 C9 C8 61.47(14) . . . . ?
Ru1 S1 C9 C8 -51.88(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.075


data_global

# Attachment '18429_web_deposit_cif_file_1_ZhibinGuan_1362880464.zg35.cif'


data_zg35
#TrackingRef '18429_web_deposit_cif_file_1_ZhibinGuan_1362880464.zg35.cif'


_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 Ru S'
_chemical_formula_weight         297.41

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   6.8375(3)
_cell_length_b                   13.5463(5)
_cell_length_c                   12.8712(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8780(4)
_cell_angle_gamma                90.00
_cell_volume                     1189.44(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.66

_exptl_crystal_description       irregular
_exptl_crystal_colour            gold
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13876
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.77
_reflns_number_total             2930
_reflns_number_gt                2831
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+1.3575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'difmap & geom'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2930
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0422
_refine_ls_wR_factor_gt          0.0418
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


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 0.167262(18) 0.182459(9) 0.340455(9) 0.01233(4) Uani 1 1 d . . .
S1 S 0.11141(6) 0.20449(3) 0.16227(3) 0.01690(8) Uani 1 1 d . . .
C1 C -0.0721(3) 0.11720(12) 0.42638(13) 0.0177(3) Uani 1 1 d . . .
C2 C 0.0817(3) 0.15018(13) 0.49877(13) 0.0194(3) Uani 1 1 d . . .
C3 C 0.2750(3) 0.11788(13) 0.49043(13) 0.0198(3) Uani 1 1 d . . .
C4 C 0.3166(3) 0.04908(13) 0.41051(13) 0.0189(3) Uani 1 1 d . . .
C5 C 0.1660(3) 0.01613(12) 0.34009(13) 0.0176(3) Uani 1 1 d . . .
C6 C -0.0300(2) 0.05211(12) 0.34510(13) 0.0164(3) Uani 1 1 d . . .
C7 C -0.1895(3) 0.02091(14) 0.26490(14) 0.0208(3) Uani 1 1 d . . .
C8 C -0.1459(3) 0.03753(14) 0.15083(14) 0.0222(4) Uani 1 1 d . . .
C9 C -0.1189(3) 0.14505(14) 0.11978(14) 0.0219(3) Uani 1 1 d . . .
C10 C 0.2796(3) 0.12857(15) 0.09504(15) 0.0247(4) Uani 1 1 d . . .
C11 C 0.0550(3) 0.32963(13) 0.34814(14) 0.0209(3) Uani 1 1 d . . .
C12 C 0.4421(2) 0.26236(11) 0.31818(12) 0.0137(3) Uani 1 1 d . . .
H12A H 0.4230 0.3065 0.2580 0.020 Uiso 1 1 calc R . .
H12B H 0.5462 0.2149 0.3060 0.020 Uiso 1 1 calc R . .
H12C H 0.4793 0.3012 0.3806 0.020 Uiso 1 1 calc R . .
H1A H -0.200(3) 0.1436(15) 0.4303(16) 0.016(5) Uiso 1 1 d . . .
H2A H 0.053(3) 0.1952(16) 0.5514(17) 0.020(5) Uiso 1 1 d . . .
H3A H 0.376(3) 0.1425(17) 0.5361(17) 0.023(5) Uiso 1 1 d . . .
H4A H 0.443(3) 0.0269(16) 0.4029(16) 0.022(5) Uiso 1 1 d . . .
H5A H 0.196(3) -0.0280(17) 0.2867(17) 0.024(5) Uiso 1 1 d . . .
H7A H -0.305(3) 0.0547(17) 0.2777(17) 0.023(5) Uiso 1 1 d . . .
H7B H -0.216(3) -0.0506(17) 0.2737(17) 0.024(5) Uiso 1 1 d . . .
H8A H -0.039(3) -0.0010(16) 0.1321(16) 0.021(5) Uiso 1 1 d . . .
H8B H -0.259(3) 0.0146(17) 0.1091(18) 0.028(6) Uiso 1 1 d . . .
H9A H -0.219(4) 0.1865(17) 0.1495(18) 0.028(6) Uiso 1 1 d . . .
H9B H -0.129(3) 0.1520(17) 0.0467(18) 0.025(6) Uiso 1 1 d . . .
H10A H 0.255(4) 0.1379(19) 0.025(2) 0.037(7) Uiso 1 1 d . . .
H10B H 0.269(3) 0.0600(18) 0.1142(18) 0.028(6) Uiso 1 1 d . . .
H10C H 0.412(4) 0.1514(18) 0.1186(19) 0.032(6) Uiso 1 1 d . . .
H11A H 0.072(3) 0.3683(18) 0.2835(18) 0.029(6) Uiso 1 1 d . . .
H11B H 0.111(4) 0.365(2) 0.405(2) 0.040(7) Uiso 1 1 d . . .
H11C H -0.081(4) 0.3283(18) 0.356(2) 0.036(7) Uiso 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Cnt 1.712 . ?
Ru1 C11 2.1411(17) . ?
Ru1 C3 2.2004(16) . ?
Ru1 C2 2.2016(17) . ?
Ru1 C12 2.2041(16) . ?
Ru1 C1 2.2197(16) . ?
Ru1 C6 2.2253(16) . ?
Ru1 C4 2.2351(16) . ?
Ru1 C5 2.2532(17) . ?
Ru1 S1 2.3187(4) . ?
S1 C10 1.807(2) . ?
S1 C9 1.8197(18) . ?
C1 C6 1.412(2) . ?
C1 C2 1.428(2) . ?
C2 C3 1.403(3) . ?
C3 C4 1.431(2) . ?
C4 C5 1.398(2) . ?
C5 C6 1.432(2) . ?
C6 C7 1.510(2) . ?
C7 C8 1.534(2) . ?
C8 C9 1.525(3) . ?

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
Cnt Ru1 S1 131.1 . . ?
Cnt Ru1 C11 128.4 . . ?
Cnt Ru1 C12 130.3 . . ?
C11 Ru1 C3 115.44(7) . . ?
C11 Ru1 C2 91.35(7) . . ?
C3 Ru1 C2 37.18(7) . . ?
C11 Ru1 C12 81.97(7) . . ?
C3 Ru1 C12 94.10(6) . . ?
C2 Ru1 C12 120.02(6) . . ?
C11 Ru1 C1 93.96(7) . . ?
C3 Ru1 C1 67.60(6) . . ?
C2 Ru1 C1 37.69(6) . . ?
C12 Ru1 C1 157.54(6) . . ?
C11 Ru1 C6 121.17(7) . . ?
C3 Ru1 C6 80.13(6) . . ?
C2 Ru1 C6 67.54(6) . . ?
C12 Ru1 C6 156.47(6) . . ?
C1 Ru1 C6 37.05(6) . . ?
C11 Ru1 C4 152.81(7) . . ?
C3 Ru1 C4 37.63(6) . . ?
C2 Ru1 C4 66.97(6) . . ?
C12 Ru1 C4 94.54(6) . . ?
C1 Ru1 C4 79.00(6) . . ?
C6 Ru1 C4 66.98(6) . . ?
C11 Ru1 C5 158.42(7) . . ?
C3 Ru1 C5 66.75(6) . . ?
C2 Ru1 C5 78.59(6) . . ?
C12 Ru1 C5 119.60(6) . . ?
C1 Ru1 C5 66.42(6) . . ?
C6 Ru1 C5 37.29(6) . . ?
C4 Ru1 C5 36.30(6) . . ?
C11 Ru1 S1 83.70(5) . . ?
C3 Ru1 S1 160.36(5) . . ?
C2 Ru1 S1 154.79(5) . . ?
C12 Ru1 S1 83.86(4) . . ?
C1 Ru1 S1 117.80(5) . . ?
C6 Ru1 S1 93.96(4) . . ?
C4 Ru1 S1 122.91(5) . . ?
C5 Ru1 S1 97.26(4) . . ?
C10 S1 C9 99.81(9) . . ?
C10 S1 Ru1 109.44(7) . . ?
C9 S1 Ru1 108.76(6) . . ?
C6 C1 C2 120.05(16) . . ?
C6 C1 Ru1 71.69(9) . . ?
C2 C1 Ru1 70.47(9) . . ?
C3 C2 C1 120.53(16) . . ?
C3 C2 Ru1 71.36(10) . . ?
C1 C2 Ru1 71.84(9) . . ?
C2 C3 C4 119.49(16) . . ?
C2 C3 Ru1 71.45(10) . . ?
C4 C3 Ru1 72.50(9) . . ?
C5 C4 C3 120.03(16) . . ?
C5 C4 Ru1 72.55(10) . . ?
C3 C4 Ru1 69.87(9) . . ?
C4 C5 C6 120.85(16) . . ?
C4 C5 Ru1 71.15(10) . . ?
C6 C5 Ru1 70.30(9) . . ?
C1 C6 C5 118.94(15) . . ?
C1 C6 C7 120.49(15) . . ?
C5 C6 C7 120.58(15) . . ?
C1 C6 Ru1 71.26(9) . . ?
C5 C6 Ru1 72.41(9) . . ?
C7 C6 Ru1 127.93(11) . . ?
C6 C7 C8 115.79(14) . . ?
C9 C8 C7 115.19(15) . . ?
C8 C9 S1 117.48(13) . . ?

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
C11 Ru1 S1 C10 152.40(9) . . . . ?
C3 Ru1 S1 C10 -15.14(16) . . . . ?
C2 Ru1 S1 C10 -127.90(13) . . . . ?
C12 Ru1 S1 C10 69.84(8) . . . . ?
C1 Ru1 S1 C10 -116.43(9) . . . . ?
C6 Ru1 S1 C10 -86.64(8) . . . . ?
C4 Ru1 S1 C10 -21.60(9) . . . . ?
C5 Ru1 S1 C10 -49.31(8) . . . . ?
C11 Ru1 S1 C9 -99.50(9) . . . . ?
C3 Ru1 S1 C9 92.96(16) . . . . ?
C2 Ru1 S1 C9 -19.80(13) . . . . ?
C12 Ru1 S1 C9 177.93(8) . . . . ?
C1 Ru1 S1 C9 -8.34(9) . . . . ?
C6 Ru1 S1 C9 21.46(8) . . . . ?
C4 Ru1 S1 C9 86.49(9) . . . . ?
C5 Ru1 S1 C9 58.79(8) . . . . ?
C11 Ru1 C1 C6 140.30(10) . . . . ?
C3 Ru1 C1 C6 -103.78(11) . . . . ?
C2 Ru1 C1 C6 -132.62(15) . . . . ?
C12 Ru1 C1 C6 -141.17(14) . . . . ?
C4 Ru1 C1 C6 -66.20(10) . . . . ?
C5 Ru1 C1 C6 -30.39(9) . . . . ?
S1 Ru1 C1 C6 55.34(10) . . . . ?
C11 Ru1 C1 C2 -87.08(11) . . . . ?
C3 Ru1 C1 C2 28.84(10) . . . . ?
C12 Ru1 C1 C2 -8.6(2) . . . . ?
C6 Ru1 C1 C2 132.62(15) . . . . ?
C4 Ru1 C1 C2 66.42(10) . . . . ?
C5 Ru1 C1 C2 102.22(11) . . . . ?
S1 Ru1 C1 C2 -172.04(8) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
Ru1 C1 C2 C3 -54.28(14) . . . . ?
C6 C1 C2 Ru1 53.81(14) . . . . ?
C11 Ru1 C2 C3 -132.83(11) . . . . ?
C12 Ru1 C2 C3 -51.32(12) . . . . ?
C1 Ru1 C2 C3 132.44(15) . . . . ?
C6 Ru1 C2 C3 103.77(11) . . . . ?
C4 Ru1 C2 C3 30.27(10) . . . . ?
C5 Ru1 C2 C3 66.40(11) . . . . ?
S1 Ru1 C2 C3 149.15(10) . . . . ?
C11 Ru1 C2 C1 94.73(11) . . . . ?
C3 Ru1 C2 C1 -132.44(15) . . . . ?
C12 Ru1 C2 C1 176.24(9) . . . . ?
C6 Ru1 C2 C1 -28.67(10) . . . . ?
C4 Ru1 C2 C1 -102.17(11) . . . . ?
C5 Ru1 C2 C1 -66.03(10) . . . . ?
S1 Ru1 C2 C1 16.71(17) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
Ru1 C2 C3 C4 -56.36(14) . . . . ?
C1 C2 C3 Ru1 54.50(14) . . . . ?
C11 Ru1 C3 C2 54.28(12) . . . . ?
C12 Ru1 C3 C2 137.34(10) . . . . ?
C1 Ru1 C3 C2 -29.21(10) . . . . ?
C6 Ru1 C3 C2 -65.66(10) . . . . ?
C4 Ru1 C3 C2 -130.55(15) . . . . ?
C5 Ru1 C3 C2 -102.13(11) . . . . ?
S1 Ru1 C3 C2 -139.46(13) . . . . ?
C11 Ru1 C3 C4 -175.17(10) . . . . ?
C2 Ru1 C3 C4 130.55(15) . . . . ?
C12 Ru1 C3 C4 -92.11(10) . . . . ?
C1 Ru1 C3 C4 101.34(11) . . . . ?
C6 Ru1 C3 C4 64.89(10) . . . . ?
C5 Ru1 C3 C4 28.42(10) . . . . ?
S1 Ru1 C3 C4 -8.9(2) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
Ru1 C3 C4 C5 -54.50(14) . . . . ?
C2 C3 C4 Ru1 55.85(14) . . . . ?
C11 Ru1 C4 C5 141.95(15) . . . . ?
C3 Ru1 C4 C5 132.37(15) . . . . ?
C2 Ru1 C4 C5 102.44(11) . . . . ?
C12 Ru1 C4 C5 -136.79(10) . . . . ?
C1 Ru1 C4 C5 64.93(10) . . . . ?
C6 Ru1 C4 C5 28.13(10) . . . . ?
S1 Ru1 C4 C5 -51.18(11) . . . . ?
C11 Ru1 C4 C3 9.6(2) . . . . ?
C2 Ru1 C4 C3 -29.93(10) . . . . ?
C12 Ru1 C4 C3 90.84(11) . . . . ?
C1 Ru1 C4 C3 -67.44(11) . . . . ?
C6 Ru1 C4 C3 -104.24(11) . . . . ?
C5 Ru1 C4 C3 -132.37(15) . . . . ?
S1 Ru1 C4 C3 176.45(8) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
Ru1 C4 C5 C6 -51.77(14) . . . . ?
C3 C4 C5 Ru1 53.25(14) . . . . ?
C11 Ru1 C5 C4 -130.04(18) . . . . ?
C3 Ru1 C5 C4 -29.40(10) . . . . ?
C2 Ru1 C5 C4 -66.47(11) . . . . ?
C12 Ru1 C5 C4 51.71(12) . . . . ?
C1 Ru1 C5 C4 -104.03(11) . . . . ?
C6 Ru1 C5 C4 -134.25(15) . . . . ?
S1 Ru1 C5 C4 138.75(9) . . . . ?
C11 Ru1 C5 C6 4.2(2) . . . . ?
C3 Ru1 C5 C6 104.85(11) . . . . ?
C2 Ru1 C5 C6 67.78(10) . . . . ?
C12 Ru1 C5 C6 -174.04(9) . . . . ?
C1 Ru1 C5 C6 30.21(9) . . . . ?
C4 Ru1 C5 C6 134.25(15) . . . . ?
S1 Ru1 C5 C6 -87.01(9) . . . . ?
C2 C1 C6 C5 3.2(2) . . . . ?
Ru1 C1 C6 C5 56.49(13) . . . . ?
C2 C1 C6 C7 -176.85(15) . . . . ?
Ru1 C1 C6 C7 -123.60(15) . . . . ?
C2 C1 C6 Ru1 -53.25(14) . . . . ?
C4 C5 C6 C1 -3.8(2) . . . . ?
Ru1 C5 C6 C1 -55.92(13) . . . . ?
C4 C5 C6 C7 176.32(15) . . . . ?
Ru1 C5 C6 C7 124.17(15) . . . . ?
C4 C5 C6 Ru1 52.15(14) . . . . ?
C11 Ru1 C6 C1 -48.14(12) . . . . ?
C3 Ru1 C6 C1 65.71(10) . . . . ?
C2 Ru1 C6 C1 29.14(10) . . . . ?
C12 Ru1 C6 C1 143.13(14) . . . . ?
C4 Ru1 C6 C1 102.62(11) . . . . ?
C5 Ru1 C6 C1 130.06(14) . . . . ?
S1 Ru1 C6 C1 -133.17(9) . . . . ?
C11 Ru1 C6 C5 -178.19(9) . . . . ?
C3 Ru1 C6 C5 -64.35(10) . . . . ?
C2 Ru1 C6 C5 -100.92(11) . . . . ?
C12 Ru1 C6 C5 13.07(19) . . . . ?
C1 Ru1 C6 C5 -130.06(14) . . . . ?
C4 Ru1 C6 C5 -27.43(9) . . . . ?
S1 Ru1 C6 C5 96.78(9) . . . . ?
C11 Ru1 C6 C7 66.37(17) . . . . ?
C3 Ru1 C6 C7 -179.79(16) . . . . ?
C2 Ru1 C6 C7 143.64(17) . . . . ?
C12 Ru1 C6 C7 -102.37(19) . . . . ?
C1 Ru1 C6 C7 114.51(19) . . . . ?
C4 Ru1 C6 C7 -142.87(17) . . . . ?
C5 Ru1 C6 C7 -115.44(19) . . . . ?
S1 Ru1 C6 C7 -18.66(15) . . . . ?
C1 C6 C7 C8 126.25(18) . . . . ?
C5 C6 C7 C8 -53.8(2) . . . . ?
Ru1 C6 C7 C8 37.1(2) . . . . ?
C6 C7 C8 C9 -63.2(2) . . . . ?
C7 C8 C9 S1 75.66(19) . . . . ?
C10 S1 C9 C8 62.43(16) . . . . ?
Ru1 S1 C9 C8 -52.12(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.065


