Reaction of a Copper-Dioxygen Complex with Nitrogen Monoxide (.NO) Leads to a Copper(II)-Peroxynitrite Species
Debabrata Maiti; Dong-Heon Lee; Amy A. Narducci Sarjeant; Monita Y. M. Pau; Edward I. Solomon; Katya Gaoutchenova; Jörg Sundermeyer; Kenneth D. Karlin; Journal of the American Chemical Society 130 (2008) 6700–6701; doi:10.1021/ja801540e

data_4107821
_publ_section_title
;
 Reaction of a Copper-Dioxygen Complex with Nitrogen Monoxide (.NO) Leads
 to a Copper(II)-Peroxynitrite Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6700
_journal_page_last               6701
_journal_paper_doi               10.1021/ja801540e
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         ' C21 H48 Cu N11 O2, C24 B F20'
_chemical_formula_sum            'C45 H48 B Cu F20 N11 O2'
_chemical_formula_weight         1229.29
_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
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_audit_creation_date
;
'Wed Feb 22 11:20:52 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.438(18)
_cell_angle_beta                 74.727(15)
_cell_angle_gamma                60.84(2)
_cell_formula_units_Z            2
_cell_length_a                   13.318(2)
_cell_length_b                   13.430(3)
_cell_length_c                   17.498(3)
_cell_measurement_reflns_used    13823
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.94
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_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega phi scans'
_diffrn_orient_matrix_UB_11      -0.0037735223
_diffrn_orient_matrix_UB_12      -0.0233335227
_diffrn_orient_matrix_UB_13      0.0428087865
_diffrn_orient_matrix_UB_21      0.0602258704
_diffrn_orient_matrix_UB_22      -0.0372127586
_diffrn_orient_matrix_UB_23      -0.0035526890
_diffrn_orient_matrix_UB_31      0.0109172064
_diffrn_orient_matrix_UB_32      0.0439882998
_diffrn_orient_matrix_UB_33      0.0047545056
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28641
_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
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   numerical
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)
(compiled Feb 21 2006,18:13:41)
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            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       prism
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.3325
_exptl_crystal_size_mid          0.1856
_exptl_crystal_size_min          0.0908
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         13066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                9102
_reflns_number_total             13066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801540e-file003.cif
_cod_data_source_block           x0215
_cod_original_cell_volume        2555.9(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4107821
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)
(compiled Feb 21 2006,18:13:41)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)
(compiled Feb 21 2006,18:13:41)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)
(compiled Feb 21 2006,18:13:41)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.4 (release 21-02-2006 CrysAlis171 .NET)
(compiled Feb 21 2006,18:13:41)
;
_cell_measurement_resolution_max 0.69
_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        'Karlin Lab'
_jhu_submitting_scientist        'Dong-Heon Lee'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             dhl@jhu.edu
_jhu_identifying_number          x0215
_jhu_xray_labbook                138
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent
;
;
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              1