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_4326316
_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         'C36 H42 Cl Ni O P2'
_chemical_formula_sum            'C36 H42 Cl Ni O P2'
_chemical_formula_weight         646.80
_chemical_name_common            'iPrDPDBFphosNiCl, 4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.277(4)
_cell_length_b                   17.431(3)
_cell_length_c                   16.052(3)
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.748
_cell_measurement_theta_min      4.674
_cell_volume                     6549(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART Platform 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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56856
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         13372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0388P)^2^+1.0008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                8349
_reflns_number_total             13372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200589e_si_003_4.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        6548.6(18)
_cod_database_code               4326316