The systematic influence of tripodal ligands on the catechol cleaving activity of iron(III) containing model compounds for catechol 1,2-dioxygenases †
Pascaly, Matthias; Duda, Mark; Schweppe, Florian; Zurlinden, Kristin; Müller, Felizitas K.; Krebs, Bernt; Journal of the Chemical Society, Dalton Transactions  (2001) 828–; doi:10.1039/b008511l

data_7702495
_publ_section_title
;
 The systematic influence of tripodal ligands on the catechol cleaving
 activity of iron(III) containing model compounds for catechol
 1,2-dioxygenases&#x200A;&#x2020;
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              828
_journal_paper_doi               10.1039/b008511l
_journal_year                    2001
_chemical_formula_moiety         '[Fe(me1tpa)tcc]NO3'
_chemical_formula_sum            'C25 H20 Cl4 Fe N5 O5'
_chemical_formula_weight         668.11
_chemical_melting_point          '233 &#x00B0;C'
_chemical_name_systematic
; 
(Tetrachlorocatecholato-O,O')-(((6-methyl-2-pyridyl)methyl)bis
((2-pyridyl)methyl)amine)-iron(III) nitrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                83.04(3)
_cell_angle_beta                 82.43(3)
_cell_angle_gamma                89.25(3)
_cell_formula_units_Z            2
_cell_length_a                   8.366(2)
_cell_length_b                   9.211(2)
_cell_length_c                   17.890(4)
_cell_measurement_temperature    213(2)
_cell_volume                     1356.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.1208
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8599
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             678
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                2319
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008511l.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702495