Tris[2-(benzyliminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>]iron(III)
Gong, Hai-Bin; Lei Wang; Wei-Tao Zhao; Acta Crystallographica Section E 64 (2008) m380–m380; doi:10.1107/S1600536808001566

data_2217436
_publ_section_title
;
 Tris[2-(benzyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]iron(III)
;
_journal_coeditor_code           BX2126
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m380
_journal_page_last               m380
_journal_paper_doi               10.1107/S1600536808001566
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C14 H12 N O)3]'
_chemical_formula_moiety         'C42 H36 Fe N3 O3'
_chemical_formula_sum            'C42 H36 Fe N3 O3'
_chemical_formula_weight         686.59
_chemical_name_systematic
;
Tris[2-(benzyliminomethyl)phenolato-\k^2^N,O]iron(III)
;
_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           SHELXL-97
_cell_angle_alpha                95.42(3)
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                93.88(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3470(8)
_cell_length_b                   10.9248(13)
_cell_length_c                   16.7702(19)
_cell_measurement_reflns_used    2702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.74
_cell_volume                     1688.6(4)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7053
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.6392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                4330
_reflns_number_total             6624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2126.cif
_cod_data_source_block           I
_cod_original_cell_volume        1688.6(3)
_cod_database_code               2217436
_cod_database_fobs_code          2217436