Preparation and Oxygenation of (Flavonolato)copper Isoindoline Complexes with Relevance to Quercetin Dioxygenase
Éva Balogh-Hergovich; József Kaizer; Gábor Speier; Gottfried Huttner; Albrecht Jacobi; Inorganic Chemistry 39 (2000) 4224–4229; doi:10.1021/ic990521r

data_4321373
_publ_contact_author
;Dr G\'abor Speier
Department of Organic Chemistry 
University of Veszpr\'em
Wartha V. u. 1
H-8201 Veszpr\'em
Hungary
;
_publ_contact_author_email       speier@almos.vein.hu
_publ_contact_author_fax         36(88)427492
_publ_contact_author_phone       36(88)422022
_publ_section_title
;
 Preparation and Oxygenation of (Flavonolato)copper Isoindoline Complexes
 with Relevance to Quercetin Dioxygenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4224
_journal_page_last               4229
_journal_paper_doi               10.1021/ic990521r
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C35 H24 Cu N6 O3'
_chemical_formula_weight         640.14
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.888(2)
_cell_length_b                   19.169(7)
_cell_length_c                   33.614(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5727(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4378
_diffrn_reflns_theta_max         23.81
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.812
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.238
_refine_ls_goodness_of_fit_obs   1.427
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_restrained_S_obs      1.427
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_obs          0.0878
_refine_ls_shift/esd_max         0.635
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1842
_refine_ls_wR_factor_obs         0.1495
_reflns_number_observed          2397
_reflns_number_total             4378
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990521r_1.cif
_cod_data_source_block           kbq1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0589P)^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^)+(0.0589P)^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 
;
_cod_original_cell_volume        5727.0(30)
_cod_database_code               4321373