First-Row Transition-Metal Chloride Complexes of the Wide Bite-Angle DiphosphineiPrDPDBFphos and Reactivity Studies of Monovalent Nickel
Elodie E. Marlier; Stephen J. Tereniak; Keying Ding; Jenna E. Mulliken; Connie C. Lu; Inorganic Chemistry 50 (2011) 9290–9299; doi:10.1021/ic200589e

data_4326317
_publ_section_title
;
 First-Row Transition-Metal Chloride Complexes of the Wide Bite-Angle
 DiphosphineiPrDPDBFphos and Reactivity Studies of Monovalent Nickel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9290
_journal_page_last               9299
_journal_paper_doi               10.1021/ic200589e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C38 H45 Cl Ni O P2'
_chemical_formula_sum            'C38 H45 Cl Ni O P2'
_chemical_formula_weight         673.84
_chemical_name_common            (iPrDPDBFphos)Ni(Cl)(C2H3)
_chemical_name_systematic
; 
 ? 
;
_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                88.084(3)
_cell_angle_beta                 73.958(2)
_cell_angle_gamma                89.567(3)
_cell_formula_units_Z            4
_cell_length_a                   11.952(3)
_cell_length_b                   15.245(3)
_cell_length_c                   20.695(5)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.67
_cell_volume                     3621.9(14)
_computing_cell_refinement       'Bruker, SAINT'
_computing_data_collection       'Bruker, APEX2'
_computing_data_reduction        'Bruker, SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26923
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABs, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         14614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+8.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                12412
_reflns_number_total             14614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200589e_si_003_5.cif
_cod_data_source_block           complex6
_cod_database_code               4326317