Influence of the Nitrogen Donors on Nonheme Iron Models of Superoxide Reductase: High-Spin FeIII-OOR Complexes
Frances Namuswe; Takahiro Hayashi; Yunbo Jiang; Gary D. Kasper; Amy A. Narducci Sarjeant; Pierre Moënne-Loccoz; David P. Goldberg; Journal of the American Chemical Society 132 (2010) 157–167; doi:10.1021/ja904818z

data_4101769
_publ_section_title
;
 Influence of the Nitrogen Donors on Nonheme Iron Models of Superoxide
 Reductase: High-Spin FeIII-OOR Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              157
_journal_page_last               167
_journal_paper_doi               10.1021/ja904818z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '2(C21 H39 Fe N4 S), 2(C24 H20 B), 3(C H2 Cl2)'
_chemical_formula_sum            'C93 H124 B2 Cl6 Fe2 N8 S2'
_chemical_formula_weight         1764.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Sep 19 15:23:42 2008'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3020(4)
_cell_length_b                   18.3435(2)
_cell_length_c                   18.0349(2)
_cell_measurement_reflns_used    58253
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.9997
_cell_measurement_theta_min      3.8197
_cell_volume                     8991.51(19)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      -0.0309958848
_diffrn_orient_matrix_UB_12      -0.0223930420
_diffrn_orient_matrix_UB_13      0.0020698011
_diffrn_orient_matrix_UB_21      0.0215108600
_diffrn_orient_matrix_UB_22      -0.0102756745
_diffrn_orient_matrix_UB_23      0.0240701455
_diffrn_orient_matrix_UB_31      -0.0158629612
_diffrn_orient_matrix_UB_32      0.0297815194
_diffrn_orient_matrix_UB_33      0.0098728304
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            110556
_diffrn_reflns_resolution_max    0.74
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.83
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.9641
_exptl_crystal_size_mid          0.5278
_exptl_crystal_size_min          0.1519
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         22838
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+20.6965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                17191
_reflns_number_total             22838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904818z_si_001.cif
_cod_data_source_block           x0489
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4101769
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_cell_measurement_resolution_max 0.73
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Goldberg Lab'
_jhu_submitting_scientist        'Frances Namuswe'
_jhu_scientist_phone             x6-7464
_jhu_scientist_email             frances@jhu.edu
_jhu_identifying_number          x0489
_jhu_xray_labbook                II-139
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Methylene Chloride'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3