Synthesis and RCM Activity of [(NHC)(NHCewg)RuCl2(3-phenylindenylid-1-ene)] Complexes
Peeck, Lars H.; Plenio, Herbert; Organometallics 29 (2010) 2761–; doi:10.1021/om1002717

data_4066072
_publ_section_title
;
 Synthesis and RCM Activity of
 [(NHC)(NHCewg)RuCl2(3-phenylindenylid-1-ene)] Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2761
_journal_paper_doi               10.1021/om1002717
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'C45 H50 Cl4 N4 Ru'
_chemical_formula_weight         889.81
_chemical_name_common            (NHCewg)(NHC)RuCl2(CH-indenylidene)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.666(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.552(3)
_cell_length_b                   9.8186(11)
_cell_length_c                   24.896(4)
_cell_measurement_reflns_used    6497
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      1.08
_cell_volume                     4270.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_sigmaI/netI    0.2950
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12806
_diffrn_reflns_theta_full        21.92
_diffrn_reflns_theta_max         21.92
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1840
_exptl_crystal_recrystallization_method 'CH2Cl2/i PrOH'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.619
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                1969
_reflns_number_total             4896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1002717_si_001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4066072