Reactions between an Ethylene Oligomerization Chromium(III) Precatalyst and Aluminum-Based Activators: Alkyl and Cationic Complexes with a Tridentate NPN Ligand
Liu, Shaofeng; Pattacini, Roberto; Braunstein, Pierre; Organometallics 30 (2011) 3549–; doi:10.1021/om200243a

data_4064650
_publ_section_title
;
 Reactions between an Ethylene Oligomerization Chromium(III) Precatalyst
 and Aluminum-Based Activators: Alkyl and Cationic Complexes with a
 Tridentate NPN Ligand
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3549
_journal_paper_doi               10.1021/om200243a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'C38 H40 Cl2 Cr2 N4 P2, 2(C1.95 H5.85 Al Cl2.05)'
_chemical_formula_sum            'C41.9 H51.7 Al2 Cl6.1 Cr2 N4 P2'
_chemical_formula_weight         1047.52
_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                66.117(4)
_cell_angle_beta                 85.239(4)
_cell_angle_gamma                76.112(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7268(6)
_cell_length_b                   11.9913(8)
_cell_length_c                   12.0343(7)
_cell_measurement_reflns_used    3242
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      0.998
_cell_volume                     1245.78(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6982
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.54
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             538.8
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                3153
_reflns_number_total             4630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200243a_si_001.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        1245.78(13)
_cod_original_formula_sum        'C41.90 H51.70 Al2 Cl6.10 Cr2 N4 P2'
_cod_database_code               4064650