Role of Carboxylate Bridges in Modulating Nonheme Diiron(II)/O2 Reactivity
Miquel Costas; Clyde W. Cady; Sergey V. Kryatov; Manabendra Ray; Meghan J. Ryan; Elena V. Rybak-Akimova; Lawrence Que; Inorganic Chemistry 42 (2003) 7519–7530; doi:10.1021/ic034359a

data_4312478
_publ_section_title
;
 Role of Carboxylate Bridges in Modulating Nonheme Diiron(II)/O2
 Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7519
_journal_page_last               7530
_journal_paper_doi               10.1021/ic034359a
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'Dr. Manabendra Ray, Prof. L. Que'
_chemical_formula_sum            'C67 H62 B Fe2 N7 O5'
_chemical_formula_weight         1167.75
_chemical_name_common            99122
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                80.050(1)
_cell_angle_beta                 89.116(1)
_cell_angle_gamma                86.714(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9497(2)
_cell_length_b                   16.9298(2)
_cell_length_c                   17.5250(2)
_cell_measurement_reflns_used    14878
_cell_measurement_temperature    173(2)
_cell_volume                     2902.80(8)
_computing_cell_refinement       'SAINT, Siemens'
_computing_data_collection       'SMART, Siemens'
_computing_data_reduction        'SAINT, Siemens'
_computing_molecular_graphics    'SHELXTL, Siemens'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Smart CCD System, Siemens'
_diffrn_measurement_method       'area detector, 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25623
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.878640
_exptl_absorpt_correction_type   'Sadabs (G. Sheldrick, 1996)'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+1.0357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0840
_refine_ls_wR_factor_obs         0.0777
_reflns_number_observed          8103
_reflns_number_total             10132
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034359asi20030402_022428_2.cif
_cod_data_source_block           99122
_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^)+(0.0347P)^2^+1.0357P] 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^)+(0.0347P)^2^+1.0357P] 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               4312478