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_7004590
_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_sum            'C49 H43 B Fe N5 O2.5'
_chemical_formula_weight         808.6
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 98.54(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.052(2)
_cell_length_b                   11.580(2)
_cell_length_c                   27.714(4)
_cell_measurement_reflns_used    69025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      1.91
_cell_volume                     4142.3(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.1332
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69025
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0823
_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^)+(0.0722P)^2^+10.1904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                3129
_reflns_number_total             4346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808967a.txt
_cod_data_source_block           complex2b
_cod_original_cell_volume        4142.2(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004590