Reversible Carbon−Carbon Bond Formation between 1,3-Dienes and Aldehyde or Ketone on Nickel(0)
Ogoshi, Sensuke; Tonomori, Kei-ichi; Oka, Masa-aki; Kurosawa, Hideo; Journal of the American Chemical Society 128 (2006) 7077–7086; doi:10.1021/ja060580l

data_4119110
_publ_section_title
;
 Reversible Carbon&#x2212;Carbon Bond Formation between 1,3-Dienes and
 Aldehyde or Ketone on Nickel(0)
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7077
_journal_page_last               7086
_journal_paper_doi               10.1021/ja060580l
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C31 H49 Ni O P'
_chemical_formula_weight         527.40
_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                99.366(3)
_cell_angle_beta                 90.460(5)
_cell_angle_gamma                96.393(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0742(4)
_cell_length_b                   15.5556(6)
_cell_length_c                   19.061(2)
_cell_measurement_reflns_used    12332
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     2927.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8329
_diffrn_measured_fraction_theta_max 0.8329
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21612
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.397
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     711
_refine_ls_number_reflns         5227
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                5227
_reflns_number_total             11178
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja060580lsup1.cif
_cod_data_source_block           '_tonomori'
_cod_original_cell_volume        2927.8(3)
_cod_original_formula_sum        'C62 H98 O2 Ni2 P2 '
_cod_database_code               4119110
_cod_duplicate_entry 4110606