Double C−H Activation Results in Ruthenium Complexes of a Neutral PCP Ligand with a Central Carbene Moiety
Weng, Wei; Parkin, Sean; Ozerov, Oleg V.; Organometallics 25 (2006) 5345–; doi:10.1021/om060464r

data_4074211
_publ_section_title
;
 Double C&#x2212;H Activation Results in Ruthenium Complexes of a Neutral
 PCP Ligand with a Central Carbene Moiety
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5345
_journal_paper_doi               10.1021/om060464r
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C21 H34 Cl N2 P2 Ru'
_chemical_formula_sum            'C21 H34 Cl N2 P2 Ru'
_chemical_formula_weight         512.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   33.1655(9)
_cell_length_b                   15.3277(4)
_cell_length_c                   14.0994(4)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.93
_cell_measurement_theta_min      3.93
_cell_volume                     7167.4(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            73039
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    7.661
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in APEX2 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.212
_refine_diff_density_rms         .149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(16)
_refine_ls_extinction_coef       0.00035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         10767
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+46.8744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                9636
_reflns_number_total             10767
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om060464rsi20060526_063657.cif
_cod_data_source_block           Compound-2
_cod_original_sg_symbol_Hall     'P 2c -2ac '
_cod_database_code               4074211