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_7027697
_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_sum            'C32 H20 Cl6 Cu O6'
_chemical_formula_weight         776.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                103.77(2)
_cell_angle_beta                 105.76(2)
_cell_angle_gamma                99.61(2)
_cell_formula_units_Z            1
_cell_length_a                   7.273(1)
_cell_length_b                   10.691(1)
_cell_length_c                   11.229(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      24.17
_cell_volume                     790.7(2)
_computing_cell_refinement       'Enraf-Nonius CAD4 Program'
_computing_data_collection       'Enraf-Nonius CAD4 Program'
_computing_data_reduction        'Enraf-Nonius MoLen: Process'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3250
_diffrn_reflns_theta_max         74.98
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1hr
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.023
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.488
_refine_ls_goodness_of_fit_obs   0.501
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.488
_refine_ls_restrained_S_obs      0.501
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1414P)^2^+3.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1717
_refine_ls_wR_factor_obs         0.1472
_reflns_number_observed          2295
_reflns_number_total             3250
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905684jsup1.cif
_cod_data_source_block           g129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1414P)^2^+3.5674P] 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^)+( 0.1414P)^2^+3.5674P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        790.70(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027697