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_4326313
_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 Cl2 O P2 Zn'
_chemical_formula_sum            'C36 H42 Cl2 O P2 Zn'
_chemical_formula_weight         688.91
_chemical_name_common            complex1
_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                80.286(5)
_cell_angle_beta                 75.748(5)
_cell_angle_gamma                85.834(5)
_cell_formula_units_Z            2
_cell_length_a                   9.772(3)
_cell_length_b                   10.024(3)
_cell_length_c                   17.882(6)
_cell_measurement_reflns_used    3927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.578
_cell_measurement_theta_min      4.428
_cell_volume                     1672.5(9)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker, SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scan 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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16699
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.706452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0495P)^2^+0.1395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                4967
_reflns_number_total             6815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200589e_si_003_1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1672.6(9)
_cod_database_code               4326313