Copper(II)-Mediated Oxidative Transformation ofvic-Dioxime to Furoxan: Evidence for a Copper(II)-Dinitrosoalkene Intermediate
Oindrila Das; Sayantan Paria; Ennio Zangrando; Tapan Kanti Paine; Inorganic Chemistry 50 (2011) 11375–11383; doi:10.1021/ic200979q

data_4326837
_publ_section_title
;
 Copper(II)-Mediated Oxidative Transformation ofvic-Dioxime to Furoxan:
 Evidence for a Copper(II)-Dinitrosoalkene Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11375
_journal_page_last               11383
_journal_paper_doi               10.1021/ic200979q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C30 H23 Cu N9 O4 1+, Cl O4 1-'
_chemical_formula_sum            'C30 H23 Cl Cu N9 O8'
_chemical_formula_weight         736.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.664(10)
_cell_angle_beta                 80.11(2)
_cell_angle_gamma                83.203(10)
_cell_formula_units_Z            2
_cell_length_a                   8.907(2)
_cell_length_b                   10.053(3)
_cell_length_c                   17.151(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1495.9(6)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10292
_diffrn_reflns_theta_full        21.66
_diffrn_reflns_theta_max         21.66
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7709
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.949
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2420
_reflns_number_gt                2243
_reflns_number_total             3519
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200979q_si_004.cif
_cod_data_source_block           3
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_cod_database_code               4326837