Tris[4-chloro-2-(2-furylmethyliminomethyl)phenolato-κ^2^<i>O</i>^1^,<i>N</i>]iron(III)
Feng, Ming-Qian; Li, Jing; Wei, Wen-Jie; Liu, Chang-Hong; Acta Crystallographica Section E 64 (2008) m814–; doi:10.1107/S1600536808014165

data_2218543
_publ_section_title
Tris[4-chloro-2-(2-furylmethyliminomethyl)phenolato-\k^2^<i>O</i>^1^,<i>N</i>]iron(III)
_journal_coeditor_code           SJ2500
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m814
_journal_paper_doi               10.1107/S1600536808014165
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C12 H9 Cl1 N1 O2)3]'
_chemical_formula_moiety         'C36 H27 Cl3 Fe N3 O6'
_chemical_formula_sum            'C36 H27 Cl3 Fe N3 O6'
_chemical_formula_weight         759.81
_chemical_name_systematic
;
Tris[4-chloro-2-(2-furylmethyliminomethyl)phenolato-\k^2^O^1^,N]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                103.00(3)
_cell_angle_beta                 102.81(3)
_cell_angle_gamma                105.50(3)
_cell_formula_units_Z            2
_cell_length_a                   9.622(2)
_cell_length_b                   11.542(2)
_cell_length_c                   16.605(3)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.3
_cell_volume                     1651.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6546
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0309P)^2^+1.247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                4172
_reflns_number_total             6150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2500.cif
_cod_data_source_block           I
_cod_original_cell_volume        1651.7(6)
_cod_database_code               2218543
_cod_database_fobs_code          2218543