N,N′-Bis(diphenylphosphino)diaminophenylphosphine Ligands for Chromium-Catalyzed Selective Ethylene Oligomerization Reactions
Dulai, Arminderjit; McMullin, Claire L.; Tenza, Kenny; Wass, Duncan F.; Organometallics 30 (2011) 935–; doi:10.1021/om100912y

data_4063754
_publ_section_title
;
 N,N&#x2032;-Bis(diphenylphosphino)diaminophenylphosphine Ligands for
 Chromium-Catalyzed Selective Ethylene Oligomerization Reactions
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              935
_journal_paper_doi               10.1021/om100912y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
;
C40 H39 Cr N2 O4 P3, 0.5(C2 H4 Cl4), 2(C H2 Cl2)
;
_chemical_formula_sum            'C43 H45 Cl6 Cr N2 O4 P3'
_chemical_formula_weight         1011.42
_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                 115.659(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5183(9)
_cell_length_b                   26.520(2)
_cell_length_c                   20.3442(19)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.41
_cell_measurement_theta_min      2.93
_cell_volume                     4629.0(7)
_computing_cell_refinement       'PROTEUM II (Bruker-AXS, 2007)'
_computing_data_collection       'PROTEUM II (Bruker-AXS, 2007)'
_computing_data_reduction
; 
 SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      'frames, 0.3\% width'
_diffrn_measurement_device_type  Bruker-Proteum
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7325
_diffrn_reflns_theta_full        65.40
_diffrn_reflns_theta_max         65.40
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           60
_diffrn_source_target            Cu
_diffrn_source_voltage           45
_exptl_absorpt_coefficient_mu    6.553
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0643P)^2^+8.4804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                6761
_reflns_number_total             7325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100912y_si_003.cif
_cod_data_source_block           twin5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063754