Mechanistic Studies of the Ethylene Trimerization Reaction with Chromium-Diphosphine Catalysts: Experimental Evidence for a Mechanism Involving Metallacyclic Intermediates
Theodor Agapie; Susan J. Schofer; Jay A. Labinger; John E. Bercaw; Journal of the American Chemical Society 126 (2004) 1304–1305; doi:10.1021/ja038968t

data_4112163
_publ_contact_author
;       Michael W. Day
        Beckman Institute
        California Institute of Technology
        Pasadena, CA  91125
        USA
;
_publ_contact_author_email       mikeday@caltech.edu
_publ_contact_author_fax         '(818) 449 4159'
_publ_contact_author_phone       '(818) 395 2734'
_publ_section_title
;
 Mechanistic Studies of the Ethylene Trimerization Reaction with
 Chromium-Diphosphine Catalysts: Experimental Evidence for a Mechanism
 Involving Metallacyclic Intermediates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1304
_journal_page_last               1305
_journal_paper_doi               10.1021/ja038968t
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C30 H33 Cl5 Cr N O4 P2'
_chemical_formula_weight         762.76
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6977(7)
_cell_length_b                   15.0041(10)
_cell_length_c                   21.4755(14)
_cell_measurement_reflns_used    16551
_cell_measurement_temperature    98(2)
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_cell_measurement_theta_min      2.22
_cell_volume                     3427.0(4)
_computing_cell_refinement       'Bruker SAINT v6.022'
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_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      98(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 5 \f settings'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.7962
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark Blue'
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_exptl_crystal_description       Plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Unrestrained
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_refine_ls_number_reflns         7838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.579
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                5783
_reflns_number_total             7838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038968trom20031014_064147_1.cif
_cod_data_source_block           ta02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4112163