Folding and dimerization of resorcarene tetrasulfonates
Shivanyuk, Alexander; Chemical Communications  (2001) 1472–; doi:10.1039/b104076f

data_7114798
_publ_section_title
;
 Folding and dimerization of resorcarene tetrasulfonates
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1472
_journal_paper_doi               10.1039/b104076f
_journal_year                    2001
_chemical_formula_sum            'C138.8 H142.5 O37.35 S8'
_chemical_formula_weight         2664.71
_chemical_name_common            resorcarene
_chemical_name_systematic
;
4,6,16,18-Tetrahydroxy-10,12,22,24-tetrakis-
(mesitylsulfonyloxy)-2,8,14,20-(tetramethyl-calix[4]arene 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 92.6540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1461(3)
_cell_length_b                   14.87180(10)
_cell_length_c                   23.3306(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.96
_cell_volume                     6289.36(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26615
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1750
_refine_ls_number_reflns         26601
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+5.2621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                20725
_reflns_number_total             26601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104076f.txt
_cod_data_source_block           503
_cod_original_sg_symbol_H-M      Pn
_cod_original_formula_sum        'C138.80 H142.50 O37.35 S8'
_cod_database_code               7114798