Quercetin 2,3-Dioxygenase Mimicking Ring Cleavage of the Flavonolate Ligand Assisted by Copper. Synthesis and Characterization of Copper(I) Complexes [Cu(PPh~3~)~2~(fla)] (fla = Flavonolate) and [Cu(PPh~3~)~2~(O-bs)] (O-bs = O-Benzoylsalicylate)
Éva Balogh-Hergovich; József Kaizer; Gábor Speier; Vilmos Fülöp; László Párkányi; Inorganic Chemistry 38 (1999) 3787–3795; doi:10.1021/ic990175d

data_4322210
_publ_contact_author
; Prof. Dr. G\'abor Speier
  Department of Organic Chemistry
  University of Veszpr\'em
  Wartha Vince u. 1
  H-8201 Veszpr\'em
  Hungary
;
_publ_contact_author_email       speier@almos.vein.hu
_publ_contact_author_fax         '36 (88) 427 492'
_publ_contact_author_phone       '36 (88) 422022'
_publ_section_title
;
 Quercetin 2,3-Dioxygenase Mimicking Ring Cleavage of the Flavonolate
 Ligand Assisted by Copper. Synthesis and Characterization of Copper(I)
 Complexes [Cu(PPh~3~)~2~(fla)] (fla = Flavonolate) and
 [Cu(PPh~3~)~2~(O-bs)] (O-bs = O-Benzoylsalicylate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3787
_journal_page_last               3795
_journal_paper_doi               10.1021/ic990175d
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'G.Speier (Univ. of Veszpr\'em)'
_chemical_formula_sum            'C51 H39 Cu O3 P2'
_chemical_formula_weight         825.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.588(1)
_cell_length_b                   17.364(3)
_cell_length_c                   24.378(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      20.36
_cell_volume                     4058.6(10)
_computing_cell_refinement       'Entraf-Nonius CAD4 Program'
_computing_data_collection       'Entraf-Nonius CAD4 Program'
_computing_data_reduction        'Enraf-Nonius SDP-Plus: Datard'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Enraf-Nonius SDP-Plus'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3358
_diffrn_reflns_theta_max         74.83
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1hr
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.848
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.142
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.142
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.070
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0937P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1419
_refine_ls_wR_factor_obs         0.1238
_reflns_number_observed          2357
_reflns_number_total             3358
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990175d_1.cif
_cod_data_source_block           g661
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0937P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0937P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4322210