The Crystal Structure of a High-Spin Oxoiron(IV) Complex and Characterization of Its Self-Decay Pathway
Jason England; Yisong Guo; Erik R. Farquhar; Victor G. Young Jr.; Eckard Münck; Lawrence Que Jr.; Journal of the American Chemical Society 132 (2010) 8635–8644; doi:10.1021/ja100366c

data_4102579
_publ_contact_author_address
;Department of Chemistry and Center for Metals in Biocatalysis
University of Minnesota
207 Pleasant St. SE
Minneapolis
MN 55455 
USA
;
_publ_contact_author_email       larryque@umn.edu
_publ_contact_author_fax         +1(612)6247029
_publ_contact_author_name        'Professor Lawrence Que, Jr.'
_publ_contact_author_phone       +1(612)6250389
_publ_section_title
;
 The Crystal Structure of a High-Spin Oxoiron(IV) Complex and
 Characterization of Its Self-Decay Pathway
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8635
_journal_page_last               8644
_journal_paper_doi               10.1021/ja100366c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C21 H12 D36 Fe N10 O, 2(C F3 O3 S), 3(C H2 Cl2)'
_chemical_formula_sum            'C26 H18 Cl6 D36 F6 Fe N10 O7 S2'
_chemical_formula_weight         1101.68
_chemical_name_common            09092a
_chemical_name_systematic
; 
 ? 
;
_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                 103.645(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.844(5)
_cell_length_b                   12.072(4)
_cell_length_c                   21.601(6)
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.63
_cell_volume                     4522(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30966
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0405P)^2^+10.3136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                6710
_reflns_number_total             9206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100366c_si_002.cif
_cod_data_source_block           09092b
_cod_database_code               4102579