Encapsulation of diquats by resorcinarenes: a novel staggered anion-solvent mediated hydrogen bonded capsule
Mansikkamäki, Heidi; Nissinen, Maija; Rissanen, Kari; Chemical Communications  (2002) 1902–1903; doi:10.1039/b204937f

data_7114500
_publ_section_title
;
 Encapsulation of diquats by resorcinarenes: a novel staggered
 anion-solvent mediated hydrogen bonded capsule
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1902
_journal_page_last               1903
_journal_paper_doi               10.1039/b204937f
_journal_year                    2002
_chemical_formula_sum            'C86 H110 Cl2 N0 O22'
_chemical_formula_weight         1566.64
_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                 113.660(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.485(1)
_cell_length_b                   19.465(6)
_cell_length_c                   19.462(4)
_cell_measurement_temperature    173.0(2)
_cell_volume                     16824(6)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29280
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_type   'not used'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.694
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         14295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1292P)^2^+65.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2807
_reflns_number_gt                7373
_reflns_number_total             14295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204937f.txt
_cod_data_source_block           Capsule_3a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7114500