Isolation and Interconversion of ProticN-Heterocyclic Carbene and Imidazolyl Complexes: Application to Catalytic Dehydrative Condensation ofN-(2-Pyridyl)benzimidazole and Allyl Alcohol
Araki, Kenjirou; Kuwata, Shigeki; Ikariya, Takao; Organometallics 27 (2008) 2176–; doi:10.1021/om800285n

data_4071641
_publ_section_title
;
 Isolation and Interconversion of ProticN-Heterocyclic Carbene and
 Imidazolyl Complexes: Application to Catalytic Dehydrative Condensation
 ofN-(2-Pyridyl)benzimidazole and Allyl Alcohol
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2176
_journal_paper_doi               10.1021/om800285n
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C15 H13 N3 '
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.732(19)
_cell_angle_beta                 78.830(20)
_cell_angle_gamma                62.010(17)
_cell_formula_units_Z            2
_cell_length_a                   7.7568(2)
_cell_length_b                   8.2139(2)
_cell_length_c                   11.3653(2)
_cell_measurement_reflns_used    2178
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.9
_cell_volume                     617.12(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5186
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.39
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2520
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0012Fo^2^ + 1.5000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                2015
_reflns_number_total             2524
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800285n-file004.cif
_cod_data_source_block           '__trans-6'
_cod_original_cell_volume        617.1(1)
_cod_original_formula_sum        'C15 H13 N3 '
_cod_database_code               4071641