Highly Active Ethylene Oligomerization Catalysts
Albahily, Khalid; Licciulli, Sebastiano; Gambarotta, Sandro; Korobkov, Ilia; Chevalier, Reynald; Schuhen, Kathrine; Duchateau, Robbert; Organometallics 30 (2011) 3346–; doi:10.1021/om2002359

data_4064642
_publ_section_title
;
 Highly Active Ethylene Oligomerization Catalysts
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3346
_journal_paper_doi               10.1021/om2002359
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C48 H72 Cl5 Cr2 Li N4 O2 P2'
_chemical_formula_weight         1087.23
_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                71.893(3)
_cell_angle_beta                 85.406(3)
_cell_angle_gamma                87.256(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2348(19)
_cell_length_b                   12.872(2)
_cell_length_c                   18.296(3)
_cell_measurement_reflns_used    2924
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.19
_cell_measurement_theta_min      2.31
_cell_volume                     2729.1(7)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  '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  0.1724
_diffrn_reflns_av_sigmaI/netI    0.2419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27131
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9223
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2432
_refine_ls_R_factor_gt           0.0834
_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^)+(0.1003P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2527
_reflns_number_gt                3621
_reflns_number_total             9223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2002359_si_002.cif
_cod_data_source_block           sg3948
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064642