Self-Assembly of a Copper(II)-Based Metallosupramolecular Hexagon
Eugenio Coronado; José Ramón Galan-Mascaros; Pablo Gaviña; Carlos Martí-Gastaldo; Francisco M. Romero; Sergio Tatay; Inorganic Chemistry 47 (2008) 5197–5203; doi:10.1021/ic8000569

data_4304951
_publ_section_title
;
Self-Assembly of a Copper(II)-Based Metallosupramolecular Hexagon
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5197
_journal_page_last               5203
_journal_paper_doi               10.1021/ic8000569
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C228 H195 Cu6 F72 N39 O15 P12'
_chemical_formula_weight         5842.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.651(2)
_cell_length_b                   24.651(2)
_cell_length_c                   38.492(3)
_cell_measurement_temperature    180(2)
_cell_volume                     20257(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al. 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.773
_diffrn_measured_fraction_theta_max 0.773
_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  0.2298
_diffrn_reflns_av_sigmaI/netI    0.7049
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            11783
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.647
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8874
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.4187
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.3050
_reflns_number_gt                1536
_reflns_number_total             6175
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ic8000569-file004.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4304951