Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear Copper(II) Complex: a Multiarm-Supplied Globular Capsule
Donatella Armentano; Nadia Marino; Teresa F. Mastropietro; José Martínez-Lillo; Joan Cano; Miguel Julve; Francesc Lloret; Giovanni De Munno; Inorganic Chemistry 47 (2008) 10229–10231; doi:10.1021/ic801815s

data_4306824
_publ_section_title
;
Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear
Copper(II) Complex: a Multiarm-Supplied Globular Capsule
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10229
_journal_page_last               10231
_journal_paper_doi               10.1021/ic801815s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C110 H144 Cu12 N36 O66, 8(Cl O4), 11(H2 O)'
_chemical_formula_sum            'C110 H166 Cl8 Cu12 N36 O109'
_chemical_formula_weight         4782.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.100(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.266(2)
_cell_length_b                   25.164(2)
_cell_length_c                   18.699(2)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.82
_cell_volume                     9154.6(15)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'X8APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36656
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         16337
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1440P)^2^+1.2460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                12593
_reflns_number_total             16337
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4306822
_cod_data_source_file            ic801815s_si_003_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        9154.7(16)
_cod_database_code               4306824