Multi-electron Activation of Dioxygen on Zirconium(IV) to Give an Unprecedented Bisperoxo Complex
Corneliu Stanciu; Mary E. Jones; Phillip E. Fanwick; Mahdi M. Abu-Omar; Journal of the American Chemical Society 129 (2007) 12400–12401; doi:10.1021/ja075396u

data_4110025
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Multi-electron Activation of Dioxygen on Zirconium(IV) to Give an
 Unprecedented Bisperoxo Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12400
_journal_page_last               12401
_journal_paper_doi               10.1021/ja075396u
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C52 H72 N4 O4 Zr1,2(C4 H8 O1)'
_chemical_formula_sum            'C60 H88 N4 O6 Zr'
_chemical_formula_weight         1052.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
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_audit_update_record             ' ?'
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_cell_angle_beta                 95.986(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_c                   21.8219(6)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     5778.7(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 1997) and local programs'
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_computing_structure_solution
;
 direct methods (SIR2004, Burla et al., 2005)
;
_diffrn_ambient_temperature      150
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_diffrn_measurement_device_type  Nonius_KappaCCD
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_diffrn_radiation_type           MO-K\a
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'1/[\s^2^(Fo^2^)+(0.0278P)^2^+17.0097P] where P=(Fo^2^+2Fc^2^)/3 '
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_cod_data_source_file            ja075396usi20070719_050227.cif
_cod_data_source_block           CS8
_cod_original_formula_sum        'C60 H88 N4 O6 Zr1'
_cod_database_code               4110025