Stable Eight-Coordinate Iron(III/II) Complexes
Ashis K. Patra; Koustubh S. Dube; Georgia C. Papaefthymiou; Jeanet Conradie; Abhik Ghosh; Todd C. Harrop; Inorganic Chemistry 49 (2010) 2032–2034; doi:10.1021/ic1001336

data_4314943
_publ_contact_author_address
;Department of Chemistry, The University of Georgia, 1001 Ceadr St,
 Athens, GA 30602,USA
;
_publ_contact_author_email       tharrop@chem.uga.edu
_publ_contact_author_fax         1-706-542-9454
_publ_contact_author_name        'Todd C. Harrop'
_publ_contact_author_phone       1-706-542-3486
_publ_section_title
;
 Stable Eight-Coordinate Iron(III/II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2032
_journal_page_last               2034
_journal_paper_doi               10.1021/ic1001336
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C41 H53 Fe N18 O12'
_chemical_formula_sum            'C41 H53 Fe N18 O12'
_chemical_formula_weight         1045.86
_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                81.757(2)
_cell_angle_beta                 79.998(2)
_cell_angle_gamma                83.251(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9156(4)
_cell_length_b                   11.0794(5)
_cell_length_c                   22.5541(10)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.85
_cell_volume                     2403.97(18)
_computing_cell_refinement       'Bruker APEX II V2008.6-1'
_computing_data_collection       'Bruker APEX II V2008.6-1'
_computing_data_reduction        'Bruker APEX II V2008.6-1'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.5
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41474
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+1.7802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                7800
_reflns_number_total             11040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1001336_si_005.cif
_cod_data_source_block           JACScif4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4314943