Reporting a Unique Example of Electronic Bistability Observed in the Form of Valence Tautomerism with a Copper(II) Helicate of a Redox-Active Nitrogenous Heterocyclic Ligand
Nabanita Kundu; Manoranjan Maity; Pabitra Baran Chatterjee; Simon J. Teat; Akira Endo; Muktimoy Chaudhury; Journal of the American Chemical Society 133 (2011) 20104–20107; doi:10.1021/ja2088986

data_4107221
_publ_section_title
;
 Reporting a Unique Example of Electronic Bistability Observed in the Form
 of Valence Tautomerism with a Copper(II) Helicate of a Redox-Active
 Nitrogenous Heterocyclic Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20104
_journal_page_last               20107
_journal_paper_doi               10.1021/ja2088986
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C78 H57 Cl4 Cu2 N21 O16'
_chemical_formula_weight         1813.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.821(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4418(19)
_cell_length_b                   12.9048(10)
_cell_length_c                   26.735(2)
_cell_measurement_reflns_used    8629
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      2.50
_cell_volume                     8086.8(11)
_computing_cell_refinement       'Bruker SAINT v7.23a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.23a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38713
_diffrn_reflns_theta_full        31.54
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 Bruker AXS Madison WI USA'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.784
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10337
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+10.3156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                9117
_reflns_number_total             10337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja2088986_si_002.cif
_cod_data_source_block           compound1
_cod_database_code               4107221