Resorcin[6]arene as a building block for tubular crystalline state architectures
Purse, Byron W.; Shivanyuk, Alexander; Rebek, Julius; Chemical Communications  (2002) 2612–; doi:10.1039/b208189j

data_7111261
_publ_section_title
;
 Resorcin[6]arene as a building block for tubular crystalline state
 architectures
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2612
_journal_paper_doi               10.1039/b208189j
_journal_year                    2002
_chemical_formula_sum            'C36 H44 O8 S0.44'
_chemical_formula_weight         618.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   28.453(5)
_cell_length_b                   28.453(5)
_cell_length_c                   10.024(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7028(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1108
_diffrn_reflns_av_sigmaI/netI    0.1198
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21034
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.120
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2980
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.494
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.494
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.1632
_refine_ls_shift/su_max          0.428
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4352
_refine_ls_wR_factor_ref         0.4641
_reflns_number_gt                2279
_reflns_number_total             3794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208189jsup1.cif
_cod_data_source_block           bpas1
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7111261