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_4326835
_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 H18 Cu N8 O5 2+), 2(Cl O4 1-)'
_chemical_formula_sum            'C24 H18 Cl2 Cu N8 O13'
_chemical_formula_weight         760.90
_chemical_name_systematic
;
 ?
;
_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                 108.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4392(17)
_cell_length_b                   13.9264(18)
_cell_length_c                   15.375(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2723.3(6)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_molecular_graphics    'MERCURY 2.2, PLATON-97'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21053
_diffrn_reflns_theta_full        22.52
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0892P)^2^+6.1236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                2201
_reflns_number_total             3402
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200979q_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4326835