<i>fac</i>-Tris(4-aminobenzohydroxamato)iron(III) ethanol solvate
Alagha, Ahmed B. M.; Gaynor, Declan; Müller-Bunz, Helge; Nolan, Kevin B.; Parthasarathi, Laavanya; Acta Crystallographica Section E 66 (2010) m853–m854; doi:10.1107/S160053681002413X

data_2226680
_publ_section_title
;
 <i>fac</i>-Tris(4-aminobenzohydroxamato)iron(III) ethanol solvate
;
_journal_coeditor_code           SJ5023
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m853
_journal_page_last               m854
_journal_paper_doi               10.1107/S160053681002413X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C7 H7 N2 O2)3], C2 H6 O'
_chemical_formula_moiety         'C21 H21 Fe N6 O6, C2 H6 O'
_chemical_formula_sum            'C23 H27 Fe N6 O7'
_chemical_formula_weight         555.36
_chemical_name_systematic
;
<i>fac</i>-Tris(4-aminobenzohydroxamato)iron(III) ethanol solvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.550(3)
_cell_angle_beta                 91.085(4)
_cell_angle_gamma                112.217(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6232(18)
_cell_length_b                   10.6455(18)
_cell_length_c                   13.225(2)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.19
_cell_volume                     1305.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24614
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.8825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.6552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                5065
_reflns_number_total             5739
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            sj5023.cif
_cod_data_source_block           I
_cod_database_code               2226680
_cod_database_fobs_code          2226680