Octahedral Non-Heme Non-Oxo Fe(IV) Species Stabilized by a Redox-Innocent N-Methylated Cyclam-Acetate Ligand
John F. Berry; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt; Journal of the American Chemical Society 127 (2005) 11550–11551; doi:10.1021/ja052673t

data_4111870
_publ_contact_author_address
;  Max-Planck-Institut fuer Bianorganische Chemie,
   Stiftstrasse 34-36,
   D-45470 Muelheim an der Ruhr, Germany
;
_publ_contact_author_email       wieghardt@mpi-muelheim.mpg-de
_publ_contact_author_fax         '49 (0)208 306-3952'
_publ_contact_author_name        'Karl Wieghardt'
_publ_contact_author_phone       '49 (0)208 306-3609'
_publ_section_title
;
 Octahedral Non-Heme Non-Oxo Fe(IV) Species Stabilized by a Redox-Innocent
 N-Methylated Cyclam-Acetate Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11550
_journal_page_last               11551
_journal_paper_doi               10.1021/ja052673t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         '[C15 H31 Fe N7 O2]+,(P F6)-'
_chemical_formula_sum            'C15 H31 F6 Fe N7 O2 P'
_chemical_formula_weight         542.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.192(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9387(3)
_cell_length_b                   8.7443(2)
_cell_length_c                   12.2164(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1055.50(5)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27202
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+1.4833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3189
_reflns_number_total             3345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052673tsi20050425_112135.cif
_cod_data_source_block           ST5018
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+1.4833P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+1.4833P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4111870