A solid-state molecular capsule based on p-sulfonatocalix[7]arene and dicationic Diquat guest
Erra, Loredana; Tedesco, Consiglia; Vaughan, Gavin; Brunelli, Michela; Troisi, Francesco; Gaeta, Carmine; Neri, Placido; CrystEngComm 12 (2010) 3463–; doi:10.1039/c0ce00198h

data_7212853
_publ_section_title
;
 A solid-state molecular capsule based on p-sulfonatocalix[7]arene and
 dicationic Diquat guest
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3463
_journal_paper_doi               10.1039/c0ce00198h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'2(C49 H33 O28 S7)8- 3Ba2+ 13(H2O), 5 (C12 H12 N2)2+, 18 (H2 O)'
_chemical_formula_sum            'C158 H190 Ba3 N10 O87 S14'
_chemical_formula_weight         4482.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.749(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.610(5)
_cell_length_b                   17.813(2)
_cell_length_c                   32.235(4)
_cell_measurement_reflns_used    47626
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      5.08
_cell_measurement_theta_min      0.57
_cell_volume                     18857(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_wavelength     0.17723
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47626
_diffrn_reflns_theta_full        5.08
_diffrn_reflns_theta_max         5.08
_diffrn_reflns_theta_min         0.57
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.015
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8888
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         9644
_refine_ls_number_restraints     1273
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+1315.8569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3413
_refine_ls_wR_factor_ref         0.3442
_reflns_number_gt                9212
_reflns_number_total             9644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00198h.txt
_cod_data_source_block           def3_ct
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               7212853