Anion Dependent Redox Changes in Iron Bis-terdentate Nitroxide {NNO} Chelates
Ian A. Gass; Christopher J. Gartshore; David W. Lupton; Boujemaa Moubaraki; Ayman Nafady; Alan M. Bond; John F. Boas; John D. Cashion; Carsten Milsmann; Karl Wieghardt; Keith S. Murray; Inorganic Chemistry 50 (2011) 3052–3064; doi:10.1021/ic102588h

data_4324801
_publ_contact_author_address
; School of Chemistry, 171 
  Monash university, 
  Vic 3800, 
  Australia
;
_publ_contact_author_email       Keith.murray@sci.monash.edu.au
_publ_contact_author_fax         +61-3-9905-4597
_publ_contact_author_name        'Keith. S. Murray'
_publ_contact_author_phone       +61-3-9905-4512
_publ_section_title
;
 Anion Dependent Redox Changes in Iron Bis-terdentate Nitroxide {NNO}
 Chelates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3052
_journal_page_last               3064
_journal_paper_doi               10.1021/ic102588h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
;
C30 H32 Fe N6 O4,(C24 H20 B),0.5(O H2)
;
_chemical_formula_sum            'C54 H53 B Fe N6 O4.5'
_chemical_formula_weight         924.69
_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_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.257(2)
_cell_angle_beta                 80.636(2)
_cell_angle_gamma                71.623(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4571(7)
_cell_length_b                   12.7587(9)
_cell_length_c                   23.0359(16)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.21
_cell_volume                     2262.3(3)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21952
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10234
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                8301
_reflns_number_total             10234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102588h_si_002.cif
_cod_data_source_block           global
_cod_original_formula_sum        'C54 H53 B Fe N6 O4.50'
_cod_database_code               4324801