Steric Control of Reactivity of Non-Heme μ-Hydroxo Diiron(II) Complexes with Oxygen: Isolation of a Strongly Coupled μ-Oxo Fe(II)Fe(III) Dimer
Sonha C. Payne; Karl S. Hagen; Journal of the American Chemical Society 122 (2000) 6399–6410; doi:10.1021/ja991885l

data_4116078
_publ_contact_author_address
; 
Emory University 
Department of Chemistry 
X-ray Crystallography Center 
Atlanta GA  30322 
USA 
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_publ_contact_author_email       chemksh@emory.edu
_publ_contact_author_fax         001-404-727-6586
_publ_contact_author_name        'Karl S. Hagen'
_publ_contact_author_phone       001-404-727-6556
_publ_section_title
;
 Steric Control of Reactivity of Non-Heme \m-Hydroxo Diiron(II) Complexes
 with Oxygen: Isolation of a Strongly Coupled \m-Oxo Fe(II)Fe(III) Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6399
_journal_page_last               6410
_journal_paper_doi               10.1021/ja991885l
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C63 H67 F3 Fe2 N6 O9 S'
_chemical_formula_weight         1252.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.7008(3)
_cell_length_b                   19.61610(10)
_cell_length_c                   30.3179(5)
_cell_measurement_temperature    173(2)
_cell_volume                     12311.2(3)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w 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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47851
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.7720
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scans'
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.165
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         9750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.216
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_obs          0.0887
_refine_ls_shift/esd_max         0.211
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+37.5266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2409
_refine_ls_wR_factor_obs         0.2261
_reflns_number_observed          7978
_reflns_number_total             9750
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja991885l_3.cif
_cod_data_source_block           k275_2PhOTf
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+37.5266P] 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^)+(0.1110P)^2^+37.5266P] 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               4116078