Oxygen Activation by Nonheme Iron(II) Complexes: α-Keto Carboxylate versus Carboxylate
Mark P. Mehn; Kiyoshi Fujisawa; Eric L. Hegg; Lawrence Que; Journal of the American Chemical Society 125 (2003) 7828–7842; doi:10.1021/ja028867f

data_4113842
_publ_section_title
;
 Oxygen Activation by Nonheme Iron(II) Complexes: \a-Keto Carboxylate
 versus Carboxylate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7828
_journal_page_last               7842
_journal_paper_doi               10.1021/ja028867f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C H2 Cl2, C52 H39 B Fe N6 O2'
_chemical_formula_sum            'C53 H41 B Cl2 Fe N6 O2'
_chemical_formula_weight         931.48
_chemical_name_common            02128
_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                112.102(2)
_cell_angle_beta                 101.903(2)
_cell_angle_gamma                100.557(2)
_cell_formula_units_Z            2
_cell_length_a                   8.944(1)
_cell_length_b                   16.053(2)
_cell_length_c                   17.941(2)
_cell_measurement_reflns_used    3822
_cell_measurement_temperature    173(2)
_cell_volume                     2236.6(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0305
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24366
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.871789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.577
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     600
_refine_ls_number_reflns         10127
_refine_ls_number_restraints     7
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_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0392
_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 w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.8184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                8385
_reflns_number_total             10127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028867fsi20021008_062216_2.cif
_cod_data_source_block           02128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2236.7(4)
_cod_database_code               4113842