The structure of a self-assembled calixarene aqua-channel system
Coleman, Anthony W.; Silva, Eric Da; Nouar, Farid; Nierlich, Martine; Navaza, Alda; Chemical Communications (Cambridge, United Kingdom)  (2003) 826–827; doi:10.1039/b301460f

data_7104061
_publ_section_title
;
 The structure of a self-assembled calixarene aqua-channel system
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              826
_journal_page_last               827
_journal_paper_doi               10.1039/b301460f
_journal_year                    2003
_chemical_formula_moiety
'C28 H24 O10 P2,C3 H12 N2, C2 H5, O3.33 H6.66'
_chemical_formula_sum            'C198 H290 N12 O86 P12'
_chemical_formula_weight         764.68
_space_group_IT_number           148
_symmetry_cell_setting           R
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.039(17)
_cell_angle_beta                 106.039(17)
_cell_angle_gamma                106.039(17)
_cell_formula_units_Z            6
_cell_length_a                   19.175(2)
_cell_length_b                   19.175(2)
_cell_length_c                   19.175(2)
_cell_measurement_temperature    123(2)
_cell_volume                     6019.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18887
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.056
_refine_diff_density_rms         0.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2654
_reflns_number_gt                3073
_reflns_number_total             6671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301460f.txt
_cod_data_source_block           fin_1
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C198 H290.N12 O86 P12'
_cod_database_code               7104061