Tridentate Copper Ligand Influences on Heme-Peroxo-Copper Formation and Properties: Reduced, Superoxo, and μ-Peroxo Iron/Copper Complexes
Eunsuk Kim; Matthew E. Helton; Shen Lu; Pierre Moënne-Loccoz; Christopher D. Incarvito; Arnold L. Rheingold; Susan Kaderli; Andreas D. Zuberbühler; Kenneth D. Karlin; Inorganic Chemistry 44 (2005) 7014–7029; doi:10.1021/ic050446m

data_4309641
_publ_section_title
;
Tridentate Copper Ligand Influences on Heme-Peroxo-Copper Formation and
Properties: Reduced, Superoxo, and \m-Peroxo Iron/Copper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7014
_journal_page_last               7029
_journal_paper_doi               10.1021/ic050446m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C62.5 H45 F6 Fe N8 O1.5'
_chemical_formula_weight         1101.91
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.7408(6)
_cell_length_b                   61.7408(16)
_cell_length_c                   13.9414(4)
_cell_measurement_temperature    173(2)
_cell_volume                     20435.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       82
_diffrn_reflns_limit_k_min       -82
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41212
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8966
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                8903
_reflns_number_total             11809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050446msi20050324_063611.cif
_cod_data_source_block           kdk46
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C62.50 H45 F6 Fe N8 O1.50'
_cod_database_code               4309641