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_4116081
_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            'C112 H119 B2 Fe2 N8 O7'
_chemical_formula_weight         1822.47
_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
_cell_angle_alpha                93.840(10)
_cell_angle_beta                 91.120(10)
_cell_angle_gamma                96.260(10)
_cell_formula_units_Z            2
_cell_length_a                   12.937(2)
_cell_length_b                   14.977(3)
_cell_length_c                   25.627(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      12.79
_cell_volume                     4922.9(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_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      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15199
_diffrn_reflns_theta_max         57.15
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.1301
_exptl_absorpt_correction_T_min  0.0402
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scans'
_exptl_crystal_colour            dichroic_yellow/red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00054(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         13195
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+2.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2025
_refine_ls_wR_factor_obs         0.1753
_reflns_number_observed          9114
_reflns_number_total             13195
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja991885l_6.cif
_cod_data_source_block           sp3022b_3PhBPh4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+2.8643P] 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^)+(0.1053P)^2^+2.8643P] 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               4116081