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_4065493
_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            'C47.5 H68 Cr2 N8 O4 P4'
_chemical_formula_weight         1042.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.2940(10)
_cell_angle_beta                 78.8410(10)
_cell_angle_gamma                79.5040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1140(8)
_cell_length_b                   13.2931(10)
_cell_length_c                   18.0547(14)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2548.5(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.974
_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_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22266
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            green
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
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_refine_ls_R_factor_gt           0.0527
_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^)+(0.0526P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                6380
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2008474_si_002.cif
_cod_data_source_block           07075
_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        'C47.50 H68 Cr2 N8 O4 P4'
_cod_database_code               4065493