Synthesis and characterization of mononuclear hydroxamato and hydroximato complexes of iron(iii) based on the tris-(2-pyridylmethyl)amine ligand
Galardon, Erwan; Selkti, Mohamed; Roussel, Pascal; Tomas, Alain; Artaud, Isabelle; Dalton Transactions  (2008) 6415–6420; doi:10.1039/b808967a

data_7004589
_publ_section_title
;
 Synthesis and characterization of mononuclear hydroxamato and
 hydroximato complexes of iron(iii) based on the
 tris-(2-pyridylmethyl)amine ligand
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6415
_journal_page_last               6420
_journal_paper_doi               10.1039/b808967a
_journal_year                    2008
_chemical_formula_moiety         'C20 H22 Cl2 Fe N5 O10'
_chemical_formula_sum            'C20 H22 Cl2 Fe N5 O10'
_chemical_formula_weight         619.18
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.11(5)
_cell_angle_beta                 75.24(3)
_cell_angle_gamma                71.67(4)
_cell_formula_units_Z            2
_cell_length_a                   11.098(4)
_cell_length_b                   12.376(4)
_cell_length_c                   13.055(5)
_cell_measurement_reflns_used    8056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      1.61
_cell_volume                     1644.4(11)
_computing_molecular_graphics    'Ortep (C.K.Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8056
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                2915
_reflns_number_total             4553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808967a.txt
_cod_data_source_block           complex1a
_cod_original_cell_volume        1644.4(10)
_cod_original_sg_symbol_H-M      ' p_-1'
_cod_database_code               7004589