Nitric Oxide Oxidatively Nitrosylates Ni(I) and Cu(I) C-Organonitroso Adducts
Stefan Wiese; Pooja Kapoor; Kamille D. Williams; Timothy H. Warren; Journal of the American Chemical Society 131 (2009) 18105–18111; doi:10.1021/ja903550n

data_4105463
_publ_contact_author             'Timothy H. Warren'
_publ_contact_author_email       thw@georgetown.edu
_publ_section_title
;
 Nitric Oxide Oxidatively Nitrosylates Ni(I) and Cu(I) C-Organonitroso
 Adducts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18105
_journal_page_last               18111
_journal_paper_doi               10.1021/ja903550n
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C27 H30 Cu N3 O'
_chemical_formula_weight         476.08
_chemical_name_common            '[Me2NN]Cu(h2-ONPh)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.014(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.752(2)
_cell_length_b                   33.350(6)
_cell_length_c                   12.600(2)
_cell_measurement_reflns_used    7022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.720
_cell_measurement_theta_min      2.256
_cell_volume                     4847.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37942
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.8367
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+9.2070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                7087
_reflns_number_total             9527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903550n_si_007.cif
_cod_data_source_block           cmpd_3b_[Me2NN]Cu(h2-ONPh)
_cod_original_cell_volume        4847.3(16)
_cod_database_code               4105463