Aliphatic Carbon-Carbon Bond Cleavage Reactivity of a Mononuclear Ni(II)cis-β-Keto-Enolate Complex in the Presence of Base and O2: A Model Reaction for Acireductone Dioxygenase (ARD)
Ewa Szajna; Atta M. Arif; Lisa M. Berreau; Journal of the American Chemical Society 127 (2005) 17186–17187; doi:10.1021/ja056346x

data_4112110
_publ_section_title
;
 Aliphatic Carbon-Carbon Bond Cleavage Reactivity of a Mononuclear
 Ni(II)cis-\b-Keto-Enolate Complex in the Presence of Base and O2: A Model
 Reaction for Acireductone Dioxygenase (ARD)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17186
_journal_page_last               17187
_journal_paper_doi               10.1021/ja056346x
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C44 H38 N4 Ni O5, C1 H2 Cl2'
_chemical_formula_sum            'C45 H40 Cl2 N4 Ni O5'
_chemical_formula_weight         846.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9012(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4007(4)
_cell_length_b                   14.6593(3)
_cell_length_c                   24.5593(3)
_cell_measurement_reflns_used    15015
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      1.018
_cell_volume                     8060.9(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KppaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25961
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         14711
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1147P)^2^+10.5290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                10495
_reflns_number_total             14711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja056346xsi20050914_104815_2.cif
_cod_data_source_block           usu135
_cod_database_code               4112110