A New Octanuclear Copper(II)-Nucleoside Wheel
Donatella Armentano; Teresa F. Mastropietro; Miguel Julve; Rachele Rossi; Patrizia Rossi; Giovanni De Munno; Journal of the American Chemical Society 129 (2007) 2740–2741; doi:10.1021/ja068201b

data_4109153
_publ_section_title
;
 A New Octanuclear Copper(II)-Nucleoside Wheel
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2740
_journal_page_last               2741
_journal_paper_doi               10.1021/ja068201b
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C82 H132 Cu9 F30 N24 O88 S10'
_chemical_formula_weight         4324.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4591(9)
_cell_length_b                   21.3180(10)
_cell_length_c                   36.871(2)
_cell_measurement_reflns_used    4586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.10
_cell_measurement_theta_min      4.20
_cell_volume                     16081.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54018
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            47448
_diffrn_reflns_theta_full        49.62
_diffrn_reflns_theta_max         49.62
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        1.2
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             8748
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.00033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1779
_refine_ls_number_reflns         15447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0789
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                12573
_reflns_number_total             15447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068201bsi20061116_045726.cif
_cod_data_source_block           1
_cod_database_code               4109153