Intramolecular cyclization of a diruthenium complex: insight into the mechanism of heteroatom-directed intramolecular C-H/olefin coupling reactions.
Gong, Dawei; Hu, Bowen; Shi, Jing; Chen, Dafa; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12507–12510; doi:10.1039/c5dt02071a

data_7035385
_publ_section_title
;
 Intramolecular cyclization of a diruthenium complex: insight into the
 mechanism of heteroatom-directed intramolecular C-H/olefin coupling
 reactions.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12507
_journal_page_last               12510
_journal_paper_doi               10.1039/c5dt02071a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C24 H19 N O4 Ru2'
_chemical_formula_weight         587.54
_chemical_name_systematic
{(C5H4N)(?3-\h5,\h2,\h1-C9H5CHCH2CH2CH2CH=CH2)}Ru2(CO)4
_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
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.718(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6013(5)
_cell_length_b                   15.0254(4)
_cell_length_c                   17.6493(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4273.4(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0202P)^2^+0.5466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                3270
_reflns_number_total             3759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02071a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7035384--7035385.cif.'
_cod_original_cell_volume        4273.4(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035385