Kinetic studies on the copper(II)-mediated oxygenolysis of the flavonolate ligand. Crystal structures of [Cu(fla)2] (fla = flavonolate) and [Cu(O-bs)2(py)3] (O-bs = O-benzoylsalicylate) †
Balogh-Hergovich, Éva; Kaizer, József; Speier, Gábor; Argay, Gyula; Párkányi, László; Journal of the Chemical Society, Dalton Transactions  (1999) 3847–; doi:10.1039/a905684j

data_7027698
_publ_section_title
;
 Kinetic studies on the copper(II)-mediated oxygenolysis of the
 flavonolate ligand. Crystal structures of [Cu(fla)2] (fla&#x2005;=
 flavonolate) and [Cu(O-bs)2(py)3]
 (O-bs&#x2005;=&#x2005;O-benzoylsalicylate)&#x200A;&#x2020;
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3847
_journal_paper_doi               10.1039/a905684j
_journal_year                    1999
_chemical_formula_moiety         '(C43 H33 Cu N3 O8) . 0.91(C5 H5 N)'
_chemical_formula_sum            'C47.59 H37.59 Cu N3.92 O8'
_chemical_formula_weight         855.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.53(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.948(3)
_cell_length_b                   9.641(1)
_cell_length_c                   16.159(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.8
_cell_measurement_theta_min      43.9
_cell_volume                     4350.6(8)
_computing_cell_refinement       'Enraf-Nonius Express'
_computing_data_collection       'Enraf-Nonius Express'
_computing_data_reduction        'XCAD4 (Harms. 1996)'
_computing_molecular_graphics    'ORTEP-III (Burnett, Johnson, 1996)'
_computing_publication_material  'PCIFTAB (Parkanyi, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '/w-2/q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4650
_diffrn_reflns_theta_full        75.75
_diffrn_reflns_theta_max         75.75
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1hr
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   'empirical (Psi scan)'
_exptl_absorpt_process_details
;
 North A.C., Philips, D.C. and Mathews, F. (1968) Acta Cryst. A24 350-359.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00114(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+1.5986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4153
_reflns_number_total             4478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905684jsup1.cif
_cod_data_source_block           cupyr
_cod_original_cell_volume        4350.6(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027698