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_4333732
_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_formula_moiety         'C20 H16 Cl2 Fe N5, C7 H8'
_chemical_formula_sum            'C27 H24 Cl2 Fe N5'
_chemical_formula_weight         545.26
_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_creation_method           SHELXL-97
_cell_angle_alpha                101.168(3)
_cell_angle_beta                 92.163(3)
_cell_angle_gamma                91.148(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6965(14)
_cell_length_b                   9.9350(14)
_cell_length_c                   13.7073(16)
_cell_measurement_reflns_used    15721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.01
_cell_volume                     1294.1(3)
_computing_cell_refinement       'CrystalClear(Rigaku/MSC Inc.,2006)'
_computing_data_collection       'CrystalClear(Rigaku/MSC Inc.,2006)'
_computing_data_reduction        'CrystalClear(Rigaku/MSC Inc.,2006)'
_computing_molecular_graphics    'Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2008
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23091
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'T. Higashi (2001) empirical Absorption Correction'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.554
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                3522
_reflns_number_total             4358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302378r_si_001_1.cif
_cod_data_source_block           femepy
_cod_database_code               4333732