#------------------------------------------------------------------------------
#$Date: 2018-08-18 22:26:02 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/46/4074632.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_4074632
loop_
_publ_author_name
'Li, Bin'
'Wang, Baiquan'
'Xu, Shansheng'
'Zhou, Xiuzhong'
'Song, Haibin'
_publ_section_title
;
 Reactions of CpArCHCHArCp with Ru3(CO)12: An Unexpected Cleavage
 of a Bridging C--C Bond and Coupling of the Two Cyclopentadienyl
 Rings to Fulvalene Diruthenium Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1158
_journal_page_last               1166
_journal_paper_doi               10.1021/om050673w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C28 H20 O4 Ru2'
_chemical_formula_weight         622.58
_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                 124.083(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.070(7)
_cell_length_b                   7.290(2)
_cell_length_c                   16.239(5)
_cell_measurement_reflns_used    909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      3.47
_cell_volume                     2360.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6688
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.778634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0276
_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)+(0.0228P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                1835
_reflns_number_total             2402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050673wsi20050804_041201.cif
_cod_data_source_block           030113a
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2359.7(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4074632
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 0.015124(12) 0.43992(3) 0.177397(17) 0.03589(9) Uani 1 1 d .
C1 C -0.05697(18) 0.5909(5) 0.0907(3) 0.0581(10) Uani 1 1 d .
O1 O -0.10119(15) 0.6822(5) 0.0358(2) 0.0979(10) Uani 1 1 d .
C2 C 0.06927(18) 0.6474(5) 0.2292(3) 0.0537(9) Uani 1 1 d .
O2 O 0.10352(15) 0.7720(4) 0.2590(3) 0.0878(10) Uani 1 1 d .
C3 C 0.01378(13) 0.1484(4) 0.2199(2) 0.0326(6) Uani 1 1 d .
C4 C -0.02529(15) 0.1587(4) 0.1138(2) 0.0417(7) Uani 1 1 d .
H4 H -0.0709 0.1335 0.0720 0.050 Uiso 1 1 calc R
C5 C 0.01614(16) 0.2128(5) 0.0825(2) 0.0461(8) Uani 1 1 d .
H5 H 0.0027 0.2314 0.0171 0.055 Uiso 1 1 calc R
C6 C 0.08195(15) 0.2340(4) 0.1683(2) 0.0406(7) Uani 1 1 d .
H6 H 0.1192 0.2680 0.1683 0.049 Uiso 1 1 calc R
C7 C 0.08248(14) 0.1953(4) 0.2543(2) 0.0346(7) Uani 1 1 d .
C8 C 0.14495(13) 0.1909(5) 0.3593(2) 0.0397(7) Uani 1 1 d .
H8A H 0.1382 0.2702 0.4009 0.048 Uiso 1 1 calc R
H8B H 0.1515 0.0670 0.3850 0.048 Uiso 1 1 calc R
C9 C 0.20739(14) 0.2509(4) 0.3663(2) 0.0422(8) Uani 1 1 d .
C10 C 0.24504(16) 0.1287(6) 0.3520(3) 0.0590(10) Uani 1 1 d .
H10 H 0.2323 0.0061 0.3391 0.071 Uiso 1 1 calc R
C11 C 0.30166(19) 0.1864(8) 0.3565(3) 0.0782(13) Uani 1 1 d .
H11 H 0.3267 0.1022 0.3473 0.094 Uiso 1 1 calc R
C12 C 0.3206(2) 0.3647(9) 0.3743(3) 0.0822(16) Uani 1 1 d .
H12 H 0.3582 0.4029 0.3763 0.099 Uiso 1 1 calc R
C13 C 0.2848(2) 0.4879(7) 0.3893(3) 0.0794(14) Uani 1 1 d .
H13 H 0.2980 0.6103 0.4017 0.095 Uiso 1 1 calc R
C14 C 0.22802(17) 0.4312(5) 0.3860(2) 0.0586(9) Uani 1 1 d .
H14 H 0.2041 0.5159 0.3973 0.070 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'
O O 0.0106 0.0060 '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
C2 Ru1 C1 88.93(16) . .
C2 Ru1 C3 139.36(13) . .
C1 Ru1 C3 128.71(13) . .
C2 Ru1 C4 163.41(12) . .
C1 Ru1 C4 102.18(14) . .
C3 Ru1 C4 37.06(10) . .
C2 Ru1 C7 106.72(13) . .
C1 Ru1 C7 163.98(14) . .
C3 Ru1 C7 37.85(10) . .
C4 Ru1 C7 61.79(11) . .
C2 Ru1 C6 103.02(13) . .
C1 Ru1 C6 137.54(14) . .
C3 Ru1 C6 61.61(10) . .
C4 Ru1 C6 60.50(11) . .
C7 Ru1 C6 36.53(10) . .
C2 Ru1 C5 128.91(13) . .
C1 Ru1 C5 106.14(15) . .
C3 Ru1 C5 61.63(11) . .
C4 Ru1 C5 36.18(11) . .
C7 Ru1 C5 61.45(11) . .
C6 Ru1 C5 36.34(10) . .
C2 Ru1 Ru1 93.73(11) . 2
C1 Ru1 Ru1 93.66(11) . 2
C3 Ru1 Ru1 71.86(7) . 2
C4 Ru1 Ru1 97.77(8) . 2
C7 Ru1 Ru1 88.83(7) . 2
C6 Ru1 Ru1 125.30(8) . 2
C5 Ru1 Ru1 132.12(9) . 2
O1 C1 Ru1 178.5(4) . .
O2 C2 Ru1 177.3(3) . .
C4 C3 C3 124.7(3) . 2
C4 C3 C7 106.8(2) . .
C3 C3 C7 126.0(3) 2 .
C4 C3 Ru1 72.09(17) . .
C3 C3 Ru1 107.29(7) 2 .
C7 C3 Ru1 71.75(16) . .
C5 C4 C3 109.2(3) . .
C5 C4 Ru1 72.50(19) . .
C3 C4 Ru1 70.85(17) . .
C5 C4 H4 125.4 . .
C3 C4 H4 125.4 . .
Ru1 C4 H4 122.9 . .
C4 C5 C6 107.7(3) . .
C4 C5 Ru1 71.33(18) . .
C6 C5 Ru1 71.59(18) . .
C4 C5 H5 126.1 . .
C6 C5 H5 126.1 . .
Ru1 C5 H5 122.6 . .
C5 C6 C7 109.6(3) . .
C5 C6 Ru1 72.07(18) . .
C7 C6 Ru1 71.47(16) . .
C5 C6 H6 125.2 . .
C7 C6 H6 125.2 . .
Ru1 C6 H6 122.9 . .
C6 C7 C3 106.7(2) . .
C6 C7 C8 124.6(3) . .
C3 C7 C8 128.6(2) . .
C6 C7 Ru1 72.00(17) . .
C3 C7 Ru1 70.40(15) . .
C8 C7 Ru1 126.2(2) . .
C9 C8 C7 113.5(2) . .
C9 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
C9 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C14 C9 C10 118.0(3) . .
C14 C9 C8 120.6(3) . .
C10 C9 C8 121.4(3) . .
C9 C10 C11 120.9(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.2(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 120.1(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C9 C14 C13 120.5(4) . .
C9 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C2 1.861(4) .
Ru1 C1 1.862(4) .
Ru1 C3 2.240(3) .
Ru1 C4 2.256(3) .
Ru1 C7 2.258(3) .
Ru1 C6 2.265(3) .
Ru1 C5 2.271(3) .
Ru1 Ru1 2.8309(8) 2
C1 O1 1.143(4) .
C2 O2 1.136(4) .
C3 C4 1.429(4) .
C3 C3 1.458(5) 2
C3 C7 1.459(4) .
C4 C5 1.406(4) .
C4 H4 0.9300 .
C5 C6 1.414(4) .
C5 H5 0.9300 .
C6 C7 1.417(4) .
C6 H6 0.9300 .
C7 C8 1.515(4) .
C8 C9 1.507(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.378(5) .
C9 C10 1.380(4) .
C10 C11 1.388(5) .
C10 H10 0.9300 .
C11 C12 1.353(7) .
C11 H11 0.9300 .
C12 C13 1.357(7) .
C12 H12 0.9300 .
C13 C14 1.400(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
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_4
C2 Ru1 C1 O1 108(14) . .
C3 Ru1 C1 O1 -89(14) . .
C4 Ru1 C1 O1 -60(14) . .
C7 Ru1 C1 O1 -60(14) . .
C6 Ru1 C1 O1 0(14) . .
C5 Ru1 C1 O1 -22(14) . .
Ru1 Ru1 C1 O1 -158(14) 2 .
C1 Ru1 C2 O2 -108(8) . .
C3 Ru1 C2 O2 92(8) . .
C4 Ru1 C2 O2 25(8) . .
C7 Ru1 C2 O2 69(8) . .
C6 Ru1 C2 O2 31(8) . .
C5 Ru1 C2 O2 2(8) . .
Ru1 Ru1 C2 O2 159(8) 2 .
C2 Ru1 C3 C4 -154.0(2) . .
C1 Ru1 C3 C4 52.2(2) . .
C7 Ru1 C3 C4 -115.2(2) . .
C6 Ru1 C3 C4 -77.69(18) . .
C5 Ru1 C3 C4 -36.18(16) . .
Ru1 Ru1 C3 C4 132.05(17) 2 .
C2 Ru1 C3 C3 84.2(3) . 2
C1 Ru1 C3 C3 -69.5(3) . 2
C4 Ru1 C3 C3 -121.8(3) . 2
C7 Ru1 C3 C3 123.0(3) . 2
C6 Ru1 C3 C3 160.5(3) . 2
C5 Ru1 C3 C3 -157.9(3) . 2
Ru1 Ru1 C3 C3 10.3(2) 2 2
C2 Ru1 C3 C7 -38.8(3) . .
C1 Ru1 C3 C7 167.43(19) . .
C4 Ru1 C3 C7 115.2(2) . .
C6 Ru1 C3 C7 37.52(15) . .
C5 Ru1 C3 C7 79.04(17) . .
Ru1 Ru1 C3 C7 -112.74(15) 2 .
C3 C3 C4 C5 161.70(18) 2 .
C7 C3 C4 C5 -1.1(4) . .
Ru1 C3 C4 C5 62.7(2) . .
C3 C3 C4 Ru1 98.98(13) 2 .
C7 C3 C4 Ru1 -63.82(19) . .
C2 Ru1 C4 C5 -30.4(5) . .
C1 Ru1 C4 C5 100.7(2) . .
C3 Ru1 C4 C5 -118.4(3) . .
C7 Ru1 C4 C5 -79.3(2) . .
C6 Ru1 C4 C5 -37.42(18) . .
Ru1 Ru1 C4 C5 -163.79(17) 2 .
C2 Ru1 C4 C3 88.0(5) . .
C1 Ru1 C4 C3 -140.88(18) . .
C7 Ru1 C4 C3 39.04(15) . .
C6 Ru1 C4 C3 80.95(18) . .
C5 Ru1 C4 C3 118.4(3) . .
Ru1 Ru1 C4 C3 -45.42(16) 2 .
C3 C4 C5 C6 1.1(4) . .
Ru1 C4 C5 C6 62.7(2) . .
C3 C4 C5 Ru1 -61.7(2) . .
C2 Ru1 C5 C4 169.31(19) . .
C1 Ru1 C5 C4 -88.7(2) . .
C3 Ru1 C5 C4 37.06(17) . .
C7 Ru1 C5 C4 80.4(2) . .
C6 Ru1 C5 C4 116.8(3) . .
Ru1 Ru1 C5 C4 21.9(2) 2 .
C2 Ru1 C5 C6 52.5(3) . .
C1 Ru1 C5 C6 154.5(2) . .
C3 Ru1 C5 C6 -79.8(2) . .
C4 Ru1 C5 C6 -116.8(3) . .
C7 Ru1 C5 C6 -36.46(18) . .
Ru1 Ru1 C5 C6 -94.91(19) 2 .
C4 C5 C6 C7 -0.6(4) . .
Ru1 C5 C6 C7 62.0(2) . .
C4 C5 C6 Ru1 -62.6(2) . .
C2 Ru1 C6 C5 -140.7(2) . .
C1 Ru1 C6 C5 -37.7(3) . .
C3 Ru1 C6 C5 79.8(2) . .
C4 Ru1 C6 C5 37.25(19) . .
C7 Ru1 C6 C5 118.7(3) . .
Ru1 Ru1 C6 C5 115.11(18) 2 .
C2 Ru1 C6 C7 100.6(2) . .
C1 Ru1 C6 C7 -156.4(2) . .
C3 Ru1 C6 C7 -38.89(16) . .
C4 Ru1 C6 C7 -81.46(18) . .
C5 Ru1 C6 C7 -118.7(3) . .
Ru1 Ru1 C6 C7 -3.6(2) 2 .
C5 C6 C7 C3 -0.1(3) . .
Ru1 C6 C7 C3 62.27(19) . .
C5 C6 C7 C8 175.6(3) . .
Ru1 C6 C7 C8 -122.1(3) . .
C5 C6 C7 Ru1 -62.4(2) . .
C4 C3 C7 C6 0.7(3) . .
C3 C3 C7 C6 -161.81(18) 2 .
Ru1 C3 C7 C6 -63.3(2) . .
C4 C3 C7 C8 -174.7(3) . .
C3 C3 C7 C8 22.8(4) 2 .
Ru1 C3 C7 C8 121.3(3) . .
C4 C3 C7 Ru1 64.0(2) . .
C3 C3 C7 Ru1 -98.48(15) 2 .
C2 Ru1 C7 C6 -89.4(2) . .
C1 Ru1 C7 C6 77.9(5) . .
C3 Ru1 C7 C6 115.8(2) . .
C4 Ru1 C7 C6 77.60(18) . .
C5 Ru1 C7 C6 36.27(18) . .
Ru1 Ru1 C7 C6 177.06(16) 2 .
C2 Ru1 C7 C3 154.78(18) . .
C1 Ru1 C7 C3 -38.0(5) . .
C4 Ru1 C7 C3 -38.22(15) . .
C6 Ru1 C7 C3 -115.8(2) . .
C5 Ru1 C7 C3 -79.55(17) . .
Ru1 Ru1 C7 C3 61.24(14) 2 .
C2 Ru1 C7 C8 30.8(3) . .
C1 Ru1 C7 C8 -162.0(4) . .
C3 Ru1 C7 C8 -124.0(3) . .
C4 Ru1 C7 C8 -162.2(3) . .
C6 Ru1 C7 C8 120.2(3) . .
C5 Ru1 C7 C8 156.4(3) . .
Ru1 Ru1 C7 C8 -62.8(2) 2 .
C6 C7 C8 C9 5.9(4) . .
C3 C7 C8 C9 -179.5(3) . .
Ru1 C7 C8 C9 -86.4(3) . .
C7 C8 C9 C14 92.9(4) . .
C7 C8 C9 C10 -86.2(4) . .
C14 C9 C10 C11 -0.5(5) . .
C8 C9 C10 C11 178.6(3) . .
C9 C10 C11 C12 -0.6(6) . .
C10 C11 C12 C13 1.0(6) . .
C11 C12 C13 C14 -0.2(6) . .
C10 C9 C14 C13 1.2(5) . .
C8 C9 C14 C13 -177.8(3) . .
C12 C13 C14 C9 -0.9(6) . .
