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_7114499
_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            'C42 H48 Br N O14'
_chemical_formula_weight         870.72
_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                118.5304(5)
_cell_angle_beta                 118.5433(6)
_cell_angle_gamma                89.9977(8)
_cell_formula_units_Z            2
_cell_length_a                   14.0994(2)
_cell_length_b                   14.0971(2)
_cell_length_c                   14.7590(2)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2162.81(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11802
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   'not used'
_exptl_crystal_colour            'slightly reddish'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not applied'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.194
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+7.1739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                6424
_reflns_number_total             7516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204937f.txt
_cod_data_source_block           Capsule_2b
_cod_original_cell_volume        2162.81(5)
_cod_database_code               7114499