Avoiding MAO: Alternative Activation Methods in Selective Ethylene Oligomerization
Stennett, Tom E.; Haddow, Mairi F.; Wass, Duncan F.; Organometallics 31 (2012) 6960–; doi:10.1021/om300739m

data_4079425
_publ_section_title
;
 Avoiding MAO: Alternative Activation Methods in Selective Ethylene
 Oligomerization
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6960
_journal_paper_doi               10.1021/om300739m
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'2(C16 Al F36 O4), C58 H62 Cr N2 O8 P4, C6 H5 Cl, 0.5(C6 H14)'
_chemical_formula_sum            'C99 H72 Al Cl Cr F72 N2 O16 P4'
_chemical_formula_weight         3180.89
_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                101.273(2)
_cell_angle_beta                 96.016(2)
_cell_angle_gamma                109.868(2)
_cell_formula_units_Z            4
_cell_length_a                   18.9938(7)
_cell_length_b                   26.2607(10)
_cell_length_c                   26.8200(11)
_cell_measurement_reflns_used    9678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.31
_cell_volume                     12124.0(8)
_computing_cell_refinement       'Apex II (Bruker, 2008)'
_computing_data_collection       'Apex II (Bruker, 2008)'
_computing_data_reduction        'SAINT V7.68A (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            211738
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.661
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3404
_refine_ls_number_reflns         56242
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.1177
_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^)+(0.1837P)^2^+107.5389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3096
_refine_ls_wR_factor_ref         0.3458
_reflns_number_gt                40682
_reflns_number_total             56242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300739m_si_003.cif
_cod_data_source_block           ts263a_0m
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C198 H148 Al2 Cl2 Cr2 F144 N4 O32 P8'
_cod_original_formula_weight         6361.79
_cod_original_formula_moiety
'4(C16 Al F36 O4), 2(C58 H62 Cr N2 O8 P4), 2(C6 H5 Cl), C6 H14'
_cod_original_formula_units_Z            2
_cod_database_code               4079425