Iron(III) Complexes with Meridional Ligands as Functional Models of Intradiol-Cleaving Catechol Dioxygenases
Tünde Váradi; József S. Pap; Michel Giorgi; László Párkányi; Tamás Csay; Gábor Speier; József Kaizer; Inorganic Chemistry 52 (2013) 1559–1569; doi:10.1021/ic302378r

data_4333733
_publ_contact_author_address     'H-8201 Veszpr\'em, Wartha V. u. 1.'
_publ_contact_author_email       kaizer@almos.vein.hu
_publ_contact_author_name        'J\'ozsef Kaizer'
_publ_contact_author_phone       (+36)88624720
_publ_section_title
;
 Iron(III) Complexes with Meridional Ligands as Functional Models of
 Intradiol-Cleaving Catechol Dioxygenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1559
_journal_page_last               1569
_journal_paper_doi               10.1021/ic302378r
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H8 Cl1 Fe1 N5 S2'
_chemical_formula_sum            'C14 H8 Cl2 Fe N5 S2'
_chemical_formula_weight         437.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-10-21T09:08:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.587(1)
_cell_angle_beta                 88.931(1)
_cell_angle_gamma                63.158(1)
_cell_formula_units_Z            2
_cell_length_a                   7.4218(2)
_cell_length_b                   8.2660(2)
_cell_length_c                   16.1637(6)
_cell_measurement_reflns_used    11434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.87
_cell_measurement_wavelength     0.71073
_cell_volume                     851.88(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 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 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11434
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       prism
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.5871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                3393
_reflns_number_total             4165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302378r_si_001_2.cif
_cod_data_source_block           Fetia_dav004
_cod_original_cell_volume        851.88(4)
_cod_database_code               4333733