Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
K.Lyssenko
M.Yu.Antipin
A.O.Borissova
D.Perekalin
_publ_contact_author_name        'Konstantin Lyssenko'
_publ_contact_author_email       KOSTYA@XRAY.INEOS.AC.RU

data_g
_database_code_depnum_ccdc_archive 'CCDC 665899'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 Ru'
_chemical_formula_sum            'C10 H10 Ru'
_chemical_formula_weight         231.25

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   7.01210(10)
_cell_length_b                   8.82340(10)
_cell_length_c                   12.7646(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     789.753(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2531
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       rhombic
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 SMART APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85495
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         60.00
_reflns_number_total             6172
_reflns_number_gt                5133
_reflns_threshold_expression     I>2/s(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0095P)^2^+0.2561P] where P=(Fo^2^+2Fc^2^)/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         6172
_refine_ls_number_parameters     77
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0349
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.262953(7) 0.2500 0.504233(4) 0.00886(1) Uani 1 2 d S . .
C1 C 0.51516(7) 0.16898(6) 0.42117(4) 0.01241(6) Uani 1 1 d . . .
C2 C 0.34840(8) 0.11904(7) 0.36688(4) 0.01499(7) Uani 1 1 d . . .
C3 C 0.24465(12) 0.2500 0.33317(5) 0.01700(12) Uani 1 2 d S . .
C4 C 0.25600(8) 0.16906(6) 0.66585(4) 0.01411(7) Uani 1 1 d . . .
C5 C 0.08799(8) 0.11856(7) 0.61285(4) 0.01540(7) Uani 1 1 d . . .
C6 C -0.01604(11) 0.2500 0.58009(6) 0.01671(12) Uani 1 2 d S . .
H1 H 0.6070(14) 0.1051(11) 0.4508(7) 0.014(2) Uiso 1 1 d . . .
H2 H 0.3149(15) 0.0211(12) 0.3547(8) 0.018(2) Uiso 1 1 d . . .
H3 H 0.125(2) 0.2500 0.2976(13) 0.026(4) Uiso 1 2 d S . .
H4 H 0.3509(15) 0.1073(11) 0.6936(8) 0.016(2) Uiso 1 1 d . . .
H5 H 0.0530(14) 0.0153(11) 0.6030(8) 0.014(2) Uiso 1 1 d . . .
H6 H -0.137(2) 0.2500 0.5404(13) 0.025(4) Uiso 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.00933(1) 0.00984(2) 0.00742(1) 0.000 0.00001(1) 0.000
C1 0.01289(15) 0.01166(15) 0.01267(15) -0.00058(12) 0.00167(11) 0.00089(13)
C2 0.01721(18) 0.01589(18) 0.01186(15) -0.00437(13) 0.00156(12) -0.00250(15)
C3 0.0164(3) 0.0251(3) 0.00950(19) 0.000 -0.00210(17) 0.000
C4 0.01599(17) 0.01628(17) 0.01005(13) 0.00217(11) 0.00090(11) 0.00127(15)
C5 0.01625(18) 0.01582(19) 0.01411(17) 0.00034(14) 0.00340(13) -0.00363(16)
C6 0.0109(2) 0.0234(3) 0.0157(3) 0.000 0.00137(17) 0.000

_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 C1 2.1824(5) . ?
Ru1 C6 2.1828(8) . ?
Ru1 C2 2.1836(5) . ?
Ru1 C4 2.1837(5) . ?
Ru1 C5 2.1846(5) . ?
Ru1 C3 2.1873(7) . ?
C1 C2 1.4289(8) . ?
C1 H1 0.936(10) . ?
C2 C3 1.4316(8) . ?
C2 H2 0.909(10) . ?
C3 C2 1.4316(8) 7_565 ?
C3 H3 0.953(17) . ?
C4 C4 1.4283(11) 7_565 ?
C4 C5 1.4297(8) . ?
C4 H4 0.930(10) . ?
C5 C6 1.4325(8) . ?
C5 H5 0.952(10) . ?
C6 C5 1.4325(8) 7_565 ?
C6 H6 0.985(17) . ?

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
C1 Ru1 C1 38.24(3) 7_565 . ?
C1 Ru1 C6 160.350(15) 7_565 . ?
C1 Ru1 C6 160.350(15) . . ?
C1 Ru1 C2 63.95(2) 7_565 . ?
C1 Ru1 C2 38.21(2) . . ?
C6 Ru1 C2 127.02(2) . . ?
C1 Ru1 C2 38.21(2) 7_565 7_565 ?
C1 Ru1 C2 63.95(2) . 7_565 ?
C6 Ru1 C2 127.02(2) . 7_565 ?
C2 Ru1 C2 63.90(3) . 7_565 ?
C1 Ru1 C4 111.71(2) 7_565 7_565 ?
C1 Ru1 C4 125.75(2) . 7_565 ?
C6 Ru1 C4 63.95(3) . 7_565 ?
C2 Ru1 C4 159.68(2) . 7_565 ?
C2 Ru1 C4 126.27(2) 7_565 7_565 ?
C1 Ru1 C4 125.75(2) 7_565 . ?
C1 Ru1 C4 111.71(2) . . ?
C6 Ru1 C4 63.95(3) . . ?
C2 Ru1 C4 126.27(2) . . ?
C2 Ru1 C4 159.68(2) 7_565 . ?
C4 Ru1 C4 38.18(3) 7_565 . ?
C1 Ru1 C5 159.61(2) 7_565 . ?
C1 Ru1 C5 126.12(2) . . ?
C6 Ru1 C5 38.29(2) . . ?
C2 Ru1 C5 112.50(2) . . ?
C2 Ru1 C5 160.84(2) 7_565 . ?
C4 Ru1 C5 63.99(2) 7_565 . ?
C4 Ru1 C5 38.21(2) . . ?
C1 Ru1 C5 126.12(2) 7_565 7_565 ?
C1 Ru1 C5 159.61(2) . 7_565 ?
C6 Ru1 C5 38.29(2) . 7_565 ?
C2 Ru1 C5 160.84(2) . 7_565 ?
C2 Ru1 C5 112.50(2) 7_565 7_565 ?
C4 Ru1 C5 38.21(2) 7_565 7_565 ?
C4 Ru1 C5 63.99(2) . 7_565 ?
C5 Ru1 C5 64.13(3) . 7_565 ?
C1 Ru1 C3 64.06(3) 7_565 . ?
C1 Ru1 C3 64.06(3) . . ?
C6 Ru1 C3 112.97(3) . . ?
C2 Ru1 C3 38.24(2) . . ?
C2 Ru1 C3 38.24(2) 7_565 . ?
C4 Ru1 C3 160.357(16) 7_565 . ?
C4 Ru1 C3 160.357(16) . . ?
C5 Ru1 C3 126.91(2) . . ?
C5 Ru1 C3 126.91(2) 7_565 . ?
C2 C1 C1 107.96(3) . 7_565 ?
C2 C1 Ru1 70.94(3) . . ?
C1 C1 Ru1 70.878(14) 7_565 . ?
C2 C1 H1 125.0(6) . . ?
C1 C1 H1 127.0(6) 7_565 . ?
Ru1 C1 H1 124.0(6) . . ?
C1 C2 C3 108.22(5) . . ?
C1 C2 Ru1 70.85(3) . . ?
C3 C2 Ru1 71.02(4) . . ?
C1 C2 H2 126.0(7) . . ?
C3 C2 H2 125.8(7) . . ?
Ru1 C2 H2 124.7(7) . . ?
C2 C3 C2 107.64(7) 7_565 . ?
C2 C3 Ru1 70.74(3) 7_565 . ?
C2 C3 Ru1 70.74(3) . . ?
C2 C3 H3 126.15(4) 7_565 . ?
C2 C3 H3 126.15(5) . . ?
Ru1 C3 H3 121.8(10) . . ?
C4 C4 C5 108.16(3) 7_565 . ?
C4 C4 Ru1 70.910(15) 7_565 . ?
C5 C4 Ru1 70.93(3) . . ?
C4 C4 H4 125.9(6) 7_565 . ?
C5 C4 H4 125.9(6) . . ?
Ru1 C4 H4 122.4(6) . . ?
C4 C5 C6 107.79(5) . . ?
C4 C5 Ru1 70.86(3) . . ?
C6 C5 Ru1 70.79(4) . . ?
C4 C5 H5 125.0(6) . . ?
C6 C5 H5 127.2(6) . . ?
Ru1 C5 H5 124.7(6) . . ?
C5 C6 C5 108.11(7) 7_565 . ?
C5 C6 Ru1 70.92(4) 7_565 . ?
C5 C6 Ru1 70.92(4) . . ?
C5 C6 H6 125.94(4) 7_565 . ?
C5 C6 H6 125.94(4) . . ?
Ru1 C6 H6 122.7(10) . . ?

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
C1 Ru1 C1 C2 -117.71(3) 7_565 . . . ?
C6 Ru1 C1 C2 48.45(9) . . . . ?
C2 Ru1 C1 C2 -80.16(5) 7_565 . . . ?
C4 Ru1 C1 C2 162.48(3) 7_565 . . . ?
C4 Ru1 C1 C2 121.58(3) . . . . ?
C5 Ru1 C1 C2 80.73(4) . . . . ?
C5 Ru1 C1 C2 -164.89(5) 7_565 . . . ?
C3 Ru1 C1 C2 -37.42(3) . . . . ?
C6 Ru1 C1 C1 166.17(8) . . . 7_565 ?
C2 Ru1 C1 C1 117.71(3) . . . 7_565 ?
C2 Ru1 C1 C1 37.55(2) 7_565 . . 7_565 ?
C4 Ru1 C1 C1 -79.81(2) 7_565 . . 7_565 ?
C4 Ru1 C1 C1 -120.707(19) . . . 7_565 ?
C5 Ru1 C1 C1 -161.56(2) . . . 7_565 ?
C5 Ru1 C1 C1 -47.17(5) 7_565 . . 7_565 ?
C3 Ru1 C1 C1 80.290(13) . . . 7_565 ?
C1 C1 C2 C3 -0.03(5) 7_565 . . . ?
Ru1 C1 C2 C3 61.52(4) . . . . ?
C1 C1 C2 Ru1 -61.556(15) 7_565 . . . ?
C1 Ru1 C2 C1 37.58(3) 7_565 . . . ?
C6 Ru1 C2 C1 -161.63(3) . . . . ?
C2 Ru1 C2 C1 80.32(3) 7_565 . . . ?
C4 Ru1 C2 C1 -44.72(7) 7_565 . . . ?
C4 Ru1 C2 C1 -79.03(4) . . . . ?
C5 Ru1 C2 C1 -120.35(3) . . . . ?
C5 Ru1 C2 C1 163.93(6) 7_565 . . . ?
C3 Ru1 C2 C1 118.00(5) . . . . ?
C1 Ru1 C2 C3 -80.42(4) 7_565 . . . ?
C1 Ru1 C2 C3 -118.00(5) . . . . ?
C6 Ru1 C2 C3 80.37(4) . . . . ?
C2 Ru1 C2 C3 -37.68(4) 7_565 . . . ?
C4 Ru1 C2 C3 -162.72(6) 7_565 . . . ?
C4 Ru1 C2 C3 162.97(4) . . . . ?
C5 Ru1 C2 C3 121.64(4) . . . . ?
C5 Ru1 C2 C3 45.93(8) 7_565 . . . ?
C1 C2 C3 C2 0.05(8) . . . 7_565 ?
Ru1 C2 C3 C2 61.47(5) . . . 7_565 ?
C1 C2 C3 Ru1 -61.42(4) . . . . ?
C1 Ru1 C3 C2 -37.39(4) 7_565 . . 7_565 ?
C1 Ru1 C3 C2 -80.12(4) . . . 7_565 ?
C6 Ru1 C3 C2 121.24(3) . . . 7_565 ?
C2 Ru1 C3 C2 -117.52(7) . . . 7_565 ?
C4 Ru1 C3 C2 44.61(10) 7_565 . . 7_565 ?
C4 Ru1 C3 C2 -162.13(6) . . . 7_565 ?
C5 Ru1 C3 C2 162.85(3) . . . 7_565 ?
C5 Ru1 C3 C2 79.64(5) 7_565 . . 7_565 ?
C1 Ru1 C3 C2 80.12(4) 7_565 . . . ?
C1 Ru1 C3 C2 37.39(4) . . . . ?
C6 Ru1 C3 C2 -121.24(3) . . . . ?
C2 Ru1 C3 C2 117.52(7) 7_565 . . . ?
C4 Ru1 C3 C2 162.13(6) 7_565 . . . ?
C4 Ru1 C3 C2 -44.61(10) . . . . ?
C5 Ru1 C3 C2 -79.64(5) . . . . ?
C5 Ru1 C3 C2 -162.85(3) 7_565 . . . ?
C1 Ru1 C4 C4 79.75(2) 7_565 . . 7_565 ?
C1 Ru1 C4 C4 120.725(18) . . . 7_565 ?
C6 Ru1 C4 C4 -80.262(13) . . . 7_565 ?
C2 Ru1 C4 C4 161.54(2) . . . 7_565 ?
C2 Ru1 C4 C4 47.32(6) 7_565 . . 7_565 ?
C5 Ru1 C4 C4 -117.94(3) . . . 7_565 ?
C5 Ru1 C4 C4 -37.45(2) 7_565 . . 7_565 ?
C3 Ru1 C4 C4 -165.84(8) . . . 7_565 ?
C1 Ru1 C4 C5 -162.31(3) 7_565 . . . ?
C1 Ru1 C4 C5 -121.33(3) . . . . ?
C6 Ru1 C4 C5 37.68(3) . . . . ?
C2 Ru1 C4 C5 -80.52(4) . . . . ?
C2 Ru1 C4 C5 165.26(5) 7_565 . . . ?
C4 Ru1 C4 C5 117.94(3) 7_565 . . . ?
C5 Ru1 C4 C5 80.50(5) 7_565 . . . ?
C3 Ru1 C4 C5 -47.90(9) . . . . ?
C4 C4 C5 C6 -0.02(5) 7_565 . . . ?
Ru1 C4 C5 C6 -61.50(4) . . . . ?
C4 C4 C5 Ru1 61.474(15) 7_565 . . . ?
C1 Ru1 C5 C4 45.05(7) 7_565 . . . ?
C1 Ru1 C5 C4 79.24(4) . . . . ?
C6 Ru1 C5 C4 -117.60(5) . . . . ?
C2 Ru1 C5 C4 120.60(3) . . . . ?
C2 Ru1 C5 C4 -164.38(6) 7_565 . . . ?
C4 Ru1 C5 C4 -37.42(3) 7_565 . . . ?
C5 Ru1 C5 C4 -80.10(3) 7_565 . . . ?
C3 Ru1 C5 C4 161.82(3) . . . . ?
C1 Ru1 C5 C6 162.65(5) 7_565 . . . ?
C1 Ru1 C5 C6 -163.16(4) . . . . ?
C2 Ru1 C5 C6 -121.80(4) . . . . ?
C2 Ru1 C5 C6 -46.78(8) 7_565 . . . ?
C4 Ru1 C5 C6 80.19(4) 7_565 . . . ?
C4 Ru1 C5 C6 117.60(5) . . . . ?
C5 Ru1 C5 C6 37.50(4) 7_565 . . . ?
C3 Ru1 C5 C6 -80.57(4) . . . . ?
C4 C5 C6 C5 0.04(8) . . . 7_565 ?
Ru1 C5 C6 C5 -61.51(5) . . . 7_565 ?
C4 C5 C6 Ru1 61.55(4) . . . . ?
C1 Ru1 C6 C5 -44.11(10) 7_565 . . 7_565 ?
C1 Ru1 C6 C5 162.00(6) . . . 7_565 ?
C2 Ru1 C6 C5 -162.57(3) . . . 7_565 ?
C2 Ru1 C6 C5 -79.55(5) 7_565 . . 7_565 ?
C4 Ru1 C6 C5 37.60(4) 7_565 . . 7_565 ?
C4 Ru1 C6 C5 80.29(4) . . . 7_565 ?
C5 Ru1 C6 C5 117.89(7) . . . 7_565 ?
C3 Ru1 C6 C5 -121.06(3) . . . 7_565 ?
C1 Ru1 C6 C5 -162.00(6) 7_565 . . . ?
C1 Ru1 C6 C5 44.11(10) . . . . ?
C2 Ru1 C6 C5 79.55(5) . . . . ?
C2 Ru1 C6 C5 162.57(3) 7_565 . . . ?
C4 Ru1 C6 C5 -80.29(4) 7_565 . . . ?
C4 Ru1 C6 C5 -37.60(4) . . . . ?
C5 Ru1 C6 C5 -117.89(7) 7_565 . . . ?
C3 Ru1 C6 C5 121.06(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.108