A facile structural rearrangement to unprecedented µ2-η6:η6-bis(cyclopentadienylidene)ethene diruthenium complexes in the oxidation of 1,2-bis(ruthenocenyl)ethynesElectronic supplementary information (ESI) available: elemental analysis, 1H and 13C NMR, IR and Raman spectra. See http://www.rsc.org/suppdata/cc/b2/b202811p/
Sato, Masaru; Watanabe, Masanobu; Chemical Communications  (2002) 1574–; doi:10.1039/b202811p

data_7114078
_publ_section_title
;
 A facile structural rearrangement to unprecedented
 &#x00B5;2-\h6:\h6-bis(cyclopentadienylidene)ethene diruthenium complexes
 in the oxidation of 1,2-bis(ruthenocenyl)ethynesElectronic supplementary
 information (ESI) available: elemental analysis, 1H and 13C NMR, IR and
 Raman spectra. See http://www.rsc.org/suppdata/cc/b2/b202811p/
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1574
_journal_paper_doi               10.1039/b202811p
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C32 H38 Ru2 '
_chemical_formula_sum            'C32 H38 Ru2'
_chemical_formula_weight         624.796
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.362(7)
_cell_angle_beta                 87.840(10)
_cell_angle_gamma                88.724(9)
_cell_formula_units_Z            2
_cell_length_a                   8.6340(10)
_cell_length_b                   11.9161(9)
_cell_length_c                   13.4070(10)
_cell_measurement_temperature    298
_cell_volume                     1375.3(2)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Buerskens et al., 1992)'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\q \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04222
_diffrn_orient_matrix_UB_12      0.01640
_diffrn_orient_matrix_UB_13      -0.06976
_diffrn_orient_matrix_UB_21      -0.04431
_diffrn_orient_matrix_UB_22      0.07822
_diffrn_orient_matrix_UB_23      0.00056
_diffrn_orient_matrix_UB_31      0.09845
_diffrn_orient_matrix_UB_32      0.02620
_diffrn_orient_matrix_UB_33      0.02696
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6742
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        8.735
_diffrn_standards_interval_time  3570
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   psi
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.599
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.599
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0344
_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/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                5594
_reflns_number_total             5931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202811p.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1375.4(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C32 H38 Ru2 '
_cod_database_code               7114078