A Phenolate-Induced Trans Influence: Crystallographic Evidence for Unusual Asymmetric Coordination of an α-Diimine in Ternary Complexes of Iron(III) Possessing Biologically Relevant Hetero-Donor N-Centered Tripodal Ligands
Musa S. Shongwe; Catherine H. Kaschula; Michael S. Adsetts; Eric W. Ainscough; Andrew M. Brodie; Michael J. Morris; Inorganic Chemistry 44 (2005) 3070–3079; doi:10.1021/ic048835o

data_4308844
_publ_contact_author_address
;
Department of Chemistry
College of Science
Sultan Qaboos University
P O Box 36
Al-Khod 123
Muscat
Sultanate of Oman
;
_publ_contact_author_email       musa@squ.edu.om
_publ_contact_author_name        'Dr Musa S. Shongwe'
_publ_section_title
;
A Phenolate-Induced Trans Influence: Crystallographic Evidence for
Unusual Asymmetric Coordination of an \a-Diimine in Ternary Complexes of
Iron(III) Possessing Biologically Relevant Hetero-Donor N-Centered Tripodal
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3070
_journal_page_last               3079
_journal_paper_doi               10.1021/ic048835o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C26 H18 Br4 Fe N3 O4, C2 H3 N'
_chemical_formula_sum            'C28 H21 Br4 Fe N4 O4'
_chemical_formula_weight         852.98
_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                95.7760(10)
_cell_angle_beta                 96.7920(10)
_cell_angle_gamma                104.7670(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7294(6)
_cell_length_b                   11.2504(6)
_cell_length_c                   12.9565(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1487.71(15)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'BRUKER CCD 1K area detector'
_diffrn_measurement_method       '\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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8055
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.920
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_correction_T_min  0.2005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                3934
_reflns_number_total             5342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048835osi20050202_031110_1.cif
_cod_data_source_block           bi08
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308844