Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material.
de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E.; The journal of physical chemistry. B 115 (2011) 6922–6934; doi:10.1021/jp110195f

data_1501679
_publ_section_title
;
 Calixarene and resorcarene based receptors: from structural and
 thermodynamic studies to the synthesis of a new mercury(II) selective
 material.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6922
_journal_page_last               6934
_journal_paper_doi               10.1021/jp110195f
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C64 H104 O24 P8 S8'
_chemical_formula_weight         1761.71
_chemical_name_systematic
; 
4,6,8,10,12,16,18,22,24 diethyl thiophosphate calix[4]resorcarene
;
_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                71.240(1)
_cell_angle_beta                 80.801(1)
_cell_angle_gamma                71.700(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6039(2)
_cell_length_b                   17.4686(3)
_cell_length_c                   21.7674(4)
_cell_measurement_reflns_used    56021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.65
_cell_volume                     4299.21(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56021
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         16215
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+13.9632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                12281
_reflns_number_total             16215
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp110195f_si_001.cif
_cod_data_source_block           resorcarene
_cod_original_cell_volume        4299.22(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501679