Anion effect in the diastereoselective formation of bischelated Ni(II) complexes with a novel, chiral phosphine derived from 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)
O'Reilly, Matthew; Pattacini, Roberto; Braunstein, Pierre; Dalton Transactions  (2009) 6092–; doi:10.1039/b909329j

data_7001770
_publ_section_title
;
 Anion effect in the diastereoselective formation of bischelated Ni(II)
 complexes with a novel, chiral phosphine derived from
 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6092
_journal_paper_doi               10.1039/b909329j
_journal_year                    2009
_chemical_formula_moiety         'C42H50N4NiP2,0.5(C6H12O2),2(C3H6O),Cl4 Ni'
_chemical_formula_sum            'C51 H68 Cl4 N4 Ni2 O3 P2'
_chemical_formula_weight         1106.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                82.882(2)
_cell_angle_beta                 82.801(2)
_cell_angle_gamma                86.872(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6254(3)
_cell_length_b                   13.0726(5)
_cell_length_c                   19.4149(7)
_cell_measurement_reflns_used    12452
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      0.998
_cell_volume                     2652.79(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25907
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12083
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.8799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                8595
_reflns_number_total             12083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909329j.txt
_cod_data_source_block           2.3C3H6O
_cod_database_code               7001770