Importance of co-donor field strength in the preparation of tetradentate α-diimine nickel hydrosilylation catalysts.
Porter, Tyler M.; Hall, Gabriel B.; Groy, Thomas L.; Trovitch, Ryan J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14689–14692; doi:10.1039/c3dt52419a

data_7022000
_publ_section_title
;
 Importance of co-donor field strength in the preparation of tetradentate
 \a-diimine nickel hydrosilylation catalysts.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14689
_journal_page_last               14692
_journal_paper_doi               10.1039/c3dt52419a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C34 H38 N2 Ni P2'
_chemical_formula_sum            'C34 H38 N2 Ni P2'
_chemical_formula_weight         595.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                88.050(3)
_cell_angle_beta                 87.795(3)
_cell_angle_gamma                71.604(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7544(6)
_cell_length_b                   11.1974(8)
_cell_length_c                   17.6096(13)
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.83
_cell_volume                     1449.43(19)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27313
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_preparation       'crystallized from ether/toluene'
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+1.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                4598
_reflns_number_total             5316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52419a.txt
_cod_data_source_block           Ph2PPrDINi
_cod_database_code               7022000