A neutral self-assembled coordination cage organized for inclusion of aromatic guests.
Mahmoudkhani, Amir H.; Côté, Adrien P; Shimizu, George K. H.; Chemical communications (Cambridge, England)  (2004) 2678–2679; doi:10.1039/b412325e

data_7113390
_publ_section_title
;
 A neutral self-assembled coordination cage organized for inclusion of
 aromatic guests.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2678
_journal_page_last               2679
_journal_paper_doi               10.1039/b412325e
_journal_year                    2004
_chemical_formula_sum            'C113 H95 Cu3 N13 O18 S6'
_chemical_formula_weight         2306.00
_chemical_name_common
;Tetrakis(pyridine)copper(ii) 1,3,5-tris(4-sulfophenyl)benzene
pyridine solvate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            6
_cell_length_a                   20.324(5)
_cell_length_b                   20.324(5)
_cell_length_c                   47.623(5)
_cell_measurement_temperature    293(2)
_cell_volume                     17036(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6602
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.737
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7146
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1468P)^2^+260.4449P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3288
_reflns_number_gt                3047
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412325e.txt
_cod_data_source_block           n
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7113390