Synthesis, Structure, and Catalytic Activity of New Ruthenium(II) Indenylidene Complexes Bearing Unsymmetrical N-Heterocyclic Carbenes
Ablialimov, Osman; Kędziorek, Mariusz; Malińska, Maura; Woźniak, Krzysztof; Grela, Karol; Organometallics 33 (2014) 2160–; doi:10.1021/om4009197

data_4083113
_publ_section_title
;
 Synthesis, Structure, and Catalytic Activity of New Ruthenium(II)
 Indenylidene Complexes Bearing Unsymmetrical N-Heterocyclic Carbenes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2160
_journal_paper_doi               10.1021/om4009197
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C52 H65 Cl2 N2 P Ru'
_chemical_formula_sum            'C52 H65 Cl2 N2 P Ru'
_chemical_formula_weight         921.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 102.700(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9155(4)
_cell_length_b                   14.4122(4)
_cell_length_c                   22.8409(6)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     5111.0(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_molecular_graphics    WinGX
_computing_publication_material  'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.4441
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Opal'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70427
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1012P)^2^+5.1987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                7316
_reflns_number_total             9704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4009197_si_001.cif
_cod_data_source_block           8a
_cod_depositor_comments
'Adding full bibliography for 4083113--4083114.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4083113