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_4318427
_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 H39 Fe N7 O5.5'
_chemical_formula_weight         629.52
_chemical_name_systematic
;
  ?
;
_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                99.328(1)
_cell_angle_beta                 109.334(1)
_cell_angle_gamma                118.218(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1896(5)
_cell_length_b                   12.5237(5)
_cell_length_c                   12.9989(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.88
_cell_volume                     1523.99(11)
_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 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9846
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0093(19)
_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   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.138
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+0.8526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                6174
_reflns_number_total             6893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011155q_2.cif
_cod_data_source_block           complex3
_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_formula_sum        'C29 H39 Fe N7 O5.50'
_cod_database_code               4318427