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_4107822
_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 O3, C24 B F20 '
_chemical_formula_sum            'C45 H48 B Cu F20 N11 O3'
_chemical_formula_weight         1245.29
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Apr 17 15:38:46 2007'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.037(17)
_cell_angle_beta                 74.295(14)
_cell_angle_gamma                60.28(3)
_cell_formula_units_Z            2
_cell_length_a                   13.433(3)
_cell_length_b                   13.442(4)
_cell_length_c                   17.5504(16)
_cell_measurement_reflns_used    7913
_cell_measurement_theta_max      26.4999
_cell_measurement_theta_min      3.8122
_cell_volume                     2566.7(12)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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      0.0086706250
_diffrn_orient_matrix_UB_12      -0.0160306462
_diffrn_orient_matrix_UB_13      0.0414838554
_diffrn_orient_matrix_UB_21      0.0606969581
_diffrn_orient_matrix_UB_22      -0.0265137849
_diffrn_orient_matrix_UB_23      -0.0112832312
_diffrn_orient_matrix_UB_31      0.0007360302
_diffrn_orient_matrix_UB_32      0.0545005059
_diffrn_orient_matrix_UB_33      -0.0057208937
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24056
_diffrn_reflns_resolution_max    0.80
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.84
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
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            'pale yellow'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       blade
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.7238
_exptl_crystal_size_mid          0.1791
_exptl_crystal_size_min          0.0445
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0201P)^2^+4.6269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                6641
_reflns_number_total             10347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801540e-file004.cif
_cod_data_source_block           x0356
_cod_original_cell_volume        2566.7(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4107822
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_cell_measurement_resolution_max 0.80
_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        'Deb Maiti'
_jhu_scientist_phone             x6-6557
_jhu_scientist_email             dmaiti1@jhu.edu
_jhu_identifying_number          x0356
_jhu_xray_labbook                II-64
_jhu_crystalization_labbook      TMG-NO3-BARF
_jhu_crystalization_solvent
;
;
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3