The Effect of Ligand Charge on the Coordination Geometry of an Fe(III) Ion: Five- and Six-Coordinate Fe(III) Complexes of Tris(2-benzimidazolylmethyl)amine
Dohyun Moon; Myoung Soo Lah; Rico E. Del Sesto; Joel S. Miller; Inorganic Chemistry 41 (2002) 4708–4714; doi:10.1021/ic011155q

data_4318426
_publ_section_title
;
 The Effect of Ligand Charge on the Coordination Geometry of an Fe(III)
 Ion: Five- and Six-Coordinate Fe(III) Complexes of
 Tris(2-benzimidazolylmethyl)amine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4708
_journal_page_last               4714
_journal_paper_doi               10.1021/ic011155q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C29 H38 Fe N7 O5'
_chemical_formula_weight         620.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.437(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.541(3)
_cell_length_b                   21.621(6)
_cell_length_c                   13.192(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     3084.6(15)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SMART 1000 Diffractometer'
_diffrn_measurement_method       'Omega scan'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18837
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          3.663
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+8.8858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                6272
_reflns_number_total             7351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011155q_1.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3084.7(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4318426