Intramolecular Arylcyanation of Alkenes Catalyzed by Nickel/AlMe2Cl
Yoshiaki Nakao; Shiro Ebata; Akira Yada; Tamejiro Hiyama; Masashi Ikawa; Sensuke Ogoshi; Journal of the American Chemical Society 130 (2008) 12874–12875; doi:10.1021/ja805088r

data_4108401
_publ_section_title
;
 Intramolecular Arylcyanation of Alkenes Catalyzed by Nickel/AlMe2Cl
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12874
_journal_page_last               12875
_journal_paper_doi               10.1021/ja805088r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C38 H73 Al Cl N Ni P2 '
_chemical_formula_sum            'C38 H73 Al Cl N Ni P2'
_chemical_formula_weight         727.08
_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                81.9439(18)
_cell_angle_beta                 79.336(2)
_cell_angle_gamma                81.220(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7665(9)
_cell_length_b                   20.8961(16)
_cell_length_c                   20.9391(16)
_cell_measurement_reflns_used    14056
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     4544.8(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.118
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50597
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       block
_exptl_crystal_F_000             1584.00
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.56
_refine_diff_density_min         -5.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.226
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     939
_refine_ls_number_reflns         14836
_refine_ls_R_factor_gt           0.1113
_refine_ls_shift/su_max          0.5577
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                14565
_reflns_number_total             20393
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja805088r_si_002.cif
_cod_data_source_block           '_070916'
_cod_original_formula_sum        'C38 H73 Al Cl N Ni P2 '
_cod_database_code               4108401