New Iminophosphonamide Chromium(II) Complexes as Highly Active Polymer-Free Ethylene Oligomerization Catalysts
Albahily, Khalid; Ahmed, Zeeshan; Gambarotta, Sandro; Koç, Ece; Duchateau, Robbert; Korobkov, Ilia; Organometallics 30 (2011) 6022–; doi:10.1021/om2008474

data_4065495
_publ_section_title
;
 New Iminophosphonamide Chromium(II) Complexes as Highly Active
 Polymer-Free Ethylene Oligomerization Catalysts
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6022
_journal_paper_doi               10.1021/om2008474
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C49 H75 Cl2 Cr2 N8 O4.5 P4'
_chemical_formula_weight         1146.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                87.161(5)
_cell_angle_beta                 77.551(5)
_cell_angle_gamma                86.551(5)
_cell_formula_units_Z            2
_cell_length_a                   10.426(3)
_cell_length_b                   15.044(5)
_cell_length_c                   19.059(6)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.36
_cell_volume                     2911.8(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      201(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9403
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                4957
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2008474_si_002.cif
_cod_data_source_block           sad
_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_original_formula_sum        'C49 H75 Cl2 Cr2 N8 O4.50 P4'
_cod_database_code               4065495