Modeling the Geometric, Electronic, and Redox Properties of Iron(III)-Containing Amphiphiles with Asymmetric [NN'O] Headgroups
Rajendra Shakya; Marco M. Allard; Mara Johann; Mary Jane Heeg; Eva Rentschler; Jason M. Shearer; Bruce R. McGarvey; Cláudio N. Verani; Inorganic Chemistry 50 (2011) 8356–8366; doi:10.1021/ic2009368

data_4326060
_publ_contact_author_address
;    Department of Chemistry
     Wayne State University
    Detroit, Michigan 48202
    USA
;
_publ_contact_author_email       cnverani@chem.wayne.edu
_publ_contact_author_name        '    Prof. Claudio N. Verani'
_publ_section_title
;
 Modeling the Geometric, Electronic, and Redox Properties of
 Iron(III)-Containing Amphiphiles with Asymmetric [NN'O] Headgroups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8356
_journal_page_last               8366
_journal_paper_doi               10.1021/ic2009368
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C30 H34 Br4 Fe2 N4 O6'
_chemical_formula_weight         977.95
_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                86.442(5)
_cell_angle_beta                 84.862(5)
_cell_angle_gamma                64.000(5)
_cell_formula_units_Z            1
_cell_length_a                   8.1851(12)
_cell_length_b                   8.4501(13)
_cell_length_c                   13.627(2)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.7
_cell_volume                     843.4(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16396
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    5.646
_exptl_absorpt_correction_T_max  0.8057
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       rod
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         6137
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                3947
_reflns_number_total             6137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009368_si_002_3.cif
_cod_data_source_block           kash
_cod_database_code               4326060