<i>trans</i>-Di-μ-carbonyl-bis{carbonyl[η^5^-2,3,4,5-tetramethyl-1-(5-methyl-2-furyl)cyclopentadienyl]ruthenium(I)}(<i>Ru</i>—<i>Ru</i>)
Wang, Hong; Dong, Gui-Ying; Ma, Zhi-Hong; Liu, Xiao-Huan; Lin, Jin; Acta Crystallographica Section E 65 (2009) m895–; doi:10.1107/S1600536809026075

data_2222807
_publ_section_title
<i>trans</i>-Di-\m-carbonyl-bis{carbonyl[\h^5^-2,3,4,5-tetramethyl-1-(5-methyl-2-furyl)cyclopentadienyl]ruthenium(I)}(<i>Ru</i>---<i>Ru</i>)
_journal_coeditor_code           NC2148
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m895
_journal_paper_doi               10.1107/S1600536809026075
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ru2 (C14 H17 O)2 (C O)4]'
_chemical_formula_moiety         'C32 H34 O6 Ru2'
_chemical_formula_sum            'C32 H34 O6 Ru2'
_chemical_formula_weight         716.73
_chemical_name_systematic
;<i>trans</i>-Di-\m-carbonyl-bis{carbonyl[\h^5^-2,3,4,5-tetramethyl-1-(5-methyl-
2-furyl)cyclopentadienyl]ruthenium(I)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.220(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.504(3)
_cell_length_b                   16.978(7)
_cell_length_c                   10.223(4)
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      5.52
_cell_volume                     1442.6(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7123
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0263P)^2^+2.646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2448
_reflns_number_total             2552
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2148.cif
_cod_data_source_block           I
_cod_original_cell_volume        1442.5(10)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222807
_cod_database_fobs_code          2222807