Pyridazine-Based N-Heterocyclic Carbene Complexes and Ruthenium-Catalyzed Oxidation Reaction of Alkenes
Liu, Xiaolong; Chen, Wanzhi; Organometallics 31 (2012) 6614–; doi:10.1021/om300644h

data_4079278
_publ_section_title
;
 Pyridazine-Based N-Heterocyclic Carbene Complexes and Ruthenium-Catalyzed
 Oxidation Reaction of Alkenes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              6614
_journal_paper_doi               10.1021/om300644h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C28 H28 F12 N8 P2 Pd2'
_chemical_formula_weight         979.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   14.4781(8)
_cell_length_b                   15.6757(8)
_cell_length_c                   15.4845(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3514.3(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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14479
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.8113
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+26.9928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                2261
_reflns_number_total             3133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300644h_si_002.cif
_cod_data_source_block           complex_3
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4079278