Novel hybrid hetero-sandwich architectures via stoichiometric control of host-guest self-organization.
Yu, Zhi; Yu, Kui; Lai, Longli; Udachin, Kostantin A; Zhu, Haoguo; Tao, Jianqin; You, Xiaozeng; Ströbele, Markus; Meyer, H-Jürgen; Ripmeester, John A; Chemical communications (Cambridge, England)  (2004) 648–649; doi:10.1039/b313846a

data_7102518
_publ_section_title
;
 Novel hybrid hetero-sandwich architectures via stoichiometric control
 of host-guest self-organization.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              648
_journal_page_last               649
_journal_paper_doi               10.1039/b313846a
_journal_year                    2004
_chemical_formula_sum            'C56 H46 Cd7 N26 O2 S20'
_chemical_formula_weight         2543.19
_chemical_name_common
'N,N'-dimethyl-4,4'-bipyridinium and cadmium-thiocyanate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.738(10)
_cell_angle_beta                 71.983(9)
_cell_angle_gamma                84.506(9)
_cell_formula_units_Z            1
_cell_length_a                   11.4079(8)
_cell_length_b                   12.7469(10)
_cell_length_c                   15.7543(10)
_cell_measurement_temperature    473(2)
_cell_volume                     2167.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37635
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.029
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9523
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.1564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                7993
_reflns_number_total             9523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313846a.txt
_cod_data_source_block           yu1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102518