Van der Waals Nanocapsular Complexes of Amphiphilic Calixarenes
Ananchenko, Gennady S.; Udachin, Konstantin A.; Pojarova, Michaela; Dubes, Alix; Ripmeester, John A.; Jebors, Said; Coleman, Anthony W.; Crystal Growth & Design 6 (2006) 2141–; doi:10.1021/cg0603826

data_4508870
_publ_section_title
;
 Van der Waals Nanocapsular Complexes of Amphiphilic Calixarenes
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2141
_journal_paper_doi               10.1021/cg0603826
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C37 H54 O5.5'
_chemical_formula_weight         586.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.045(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.202(4)
_cell_length_b                   30.187(7)
_cell_length_c                   15.203(4)
_cell_measurement_temperature    125(2)
_cell_volume                     6977(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54951
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9784
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00270(15)
_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   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         11938
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.2031
_refine_ls_R_factor_gt           0.1268
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+44.0933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2946
_refine_ls_wR_factor_ref         0.3465
_reflns_number_gt                6836
_reflns_number_total             11938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0603826sup5.cif
_cod_data_source_block           miska20
_cod_original_formula_sum        'C37 H54 O5.50'
_cod_database_code               4508870