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_4312477
_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_formula_moiety         'C86 H75 B2 F5 Fe2 N8 O3'
_chemical_formula_sum            'C86 H75 B2 F5 Fe2 N8 O3'
_chemical_formula_weight         1496.86
_chemical_name_common            00388
_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-97
_cell_angle_alpha                102.342(7)
_cell_angle_beta                 96.252(7)
_cell_angle_gamma                90.270(7)
_cell_formula_units_Z            2
_cell_length_a                   13.674(5)
_cell_length_b                   14.212(6)
_cell_length_c                   22.138(9)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_volume                     4176(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SMART Platform CCD, Bruker'
_diffrn_measurement_method       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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48709
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.828568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         18912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0500*P+(0.0496P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                10623
_reflns_number_total             18912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034359asi20030402_022428_1.cif
_cod_data_source_block           00388
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4312477