Homogeneous Hydrogenation and Isomerization of 1-Octene Catalyzed by Nickel(II) Complexes with Bidentate Diarylphosphane Ligands
Tiddo J. Mooibroek; Erica C. M. Wenker; Wietse Smit; Ilpo Mutikainen; Martin Lutz; Elisabeth Bouwman; Inorganic Chemistry 52 (2013) 8190–8201; doi:10.1021/ic400973t

data_4335489
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Homogeneous Hydrogenation and Isomerization of 1-Octene Catalyzed by
 Nickel(II) Complexes with Bidentate Diarylphosphane Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8190
_journal_page_last               8201
_journal_paper_doi               10.1021/ic400973t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C66 H78 Ni2 O10 P4, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C67 H80 Cl2 F12 Ni2 O10 P6'
_chemical_formula_weight         1647.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.836(2)
_cell_angle_beta                 101.560(1)
_cell_angle_gamma                96.226(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9615(5)
_cell_length_b                   15.2613(7)
_cell_length_c                   22.5847(9)
_cell_measurement_reflns_used    11197
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.75
_cell_volume                     3962.1(3)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Eval14, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41917
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0771P)^2^+4.4226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                8778
_reflns_number_total             12857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic400973t_si_004_1.cif
_cod_data_source_block           s4291a
_cod_database_code               4335489