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_4112164
_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            'C50 H52 Cl6 Cr N O4 P2'
_chemical_formula_weight         1057.57
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_volume                     4946.8(4)
_computing_cell_refinement       'Bruker SAINT v6.022'
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_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
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_diffrn_reflns_theta_max         28.46
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_refine_ls_hydrogen_treatment    Constrained
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.003
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_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.004
_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          0.1163
_refine_ls_wR_factor_ref         0.1216
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_cod_data_source_file            ja038968trom20031014_064147_2.cif
_cod_data_source_block           sjs09
_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 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4112164