cis-μ-1,2-Peroxo Diiron Complex: Structure and Reversible Oxygenation
Takaharu Ookubo; Hideki Sugimoto; Toshihiko Nagayama; Hideki Masuda; Takahisa Sato; Koji Tanaka; Yonezo Maeda; Hisashi Ōkawa; Yoshihito Hayashi; Akira Uehara; Masatatsu Suzuki; Journal of the American Chemical Society 118 (1996) 701–702; doi:10.1021/ja953705n

data_4117103
_publ_section_title
;
 cis-\m-1,2-Peroxo Diiron Complex: Structure and Reversible Oxygenation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              701
_journal_page_last               702
_journal_paper_doi               10.1021/ja953705n
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety
;
C84 H74 N10 O5 Fe2 2+, (B F4 -1)2, C4 H10 O, (C2 H3 N)2, H2 O
;
_chemical_formula_structural
;
(Fe2 (C67 H69 N10 O) (C7 H5 O2) O2) (B F4)2 (C4 H10 O) (C2 H3 N)2 (H2 O)
;
_chemical_formula_sum            'C92 H92 B2 F8 Fe2 N12 O7'
_chemical_formula_weight         1763.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Nov 27 15:41:12 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                108.69(5)
_cell_angle_beta                 91.70(5)
_cell_angle_gamma                92.18(3)
_cell_formula_units_Z            2
_cell_length_a                   14.332(5)
_cell_length_b                   14.655(7)
_cell_length_c                   22.263(9)
_cell_measurement_reflns_used    '25 (measured on an Enraf Nonius CAD4)'
_cell_measurement_temperature    103
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     4422(3)
_computing_cell_refinement       'R-AXIS IV Data Processing Software'
_computing_data_collection       'R-AXIS IV Data Processing Software'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      103
_diffrn_measurement_device       'Rigaku RAXIS IV'
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_sigmaI/netI    0.109
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15324
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.7
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1836.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.20
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.05
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.109
_reflns_number_observed          9651
_reflns_number_total             15324
_reflns_observed_criterion       >4.0sigma(I)
_cod_data_source_file            ja953705n.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00090|Fo|^2^]' 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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4422(5)
_cod_original_formula_sum        'C92 H92 N12 O7 B2 F8 Fe2'
_cod_database_code               4117103