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_4079423
_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         'C50 H46 Cl2 Cr N2 P4, C16 Al F36 O4'
_chemical_formula_sum            'C66 H46 Al Cl2 Cr F36 N2 O4 P4'
_chemical_formula_weight         1888.81
_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                98.585(5)
_cell_angle_beta                 106.028(5)
_cell_angle_gamma                116.800(3)
_cell_formula_units_Z            4
_cell_length_a                   20.4859(14)
_cell_length_b                   20.5346(13)
_cell_length_c                   21.810(2)
_cell_measurement_reflns_used    4178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.57
_cell_measurement_theta_min      2.25
_cell_volume                     7459.4(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1398
_diffrn_reflns_av_sigmaI/netI    0.1285
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89764
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2366
_refine_ls_number_reflns         21393
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+35.4901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                11451
_reflns_number_total             21393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300739m_si_001.cif
_cod_data_source_block           ts78
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C132 H92 Al2 Cl4 Cr2 F72 N4 O8 P8'
_cod_original_formula_weight         3777.62
_cod_original_formula_moiety
'C50 H46 Cl2 Cr N2 P4, C50 H46 Cl2 Cr N2 P4, C16 Al F36 O4, C16 Al F36 O4'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        7459.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079423