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_4326836
_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         'C24 H12 Cl Cu N8 O4 1+, Cl O4 1-, 0.5(H2 O)'
_chemical_formula_sum            'C24 H13 Cl2 Cu N8 O8.5'
_chemical_formula_weight         683.86
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.127(3)
_cell_length_b                   15.606(4)
_cell_length_c                   25.530(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5210(2)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55335
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Quadratic fit to sin(theta)/lambda - 18 parameters
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                4397
_reflns_number_total             10318
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200979q_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H13 Cl2 Cu N8 O8.50'
_cod_database_code               4326836