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_1501676
_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            'C56.75 H87 N2 O8.75 P2 S2'
_chemical_formula_weight         1063.34
_chemical_name_systematic
; 
5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy 
calix[4]arene methanol 
;
_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                94.8166(9)
_cell_angle_beta                 93.3602(8)
_cell_angle_gamma                115.825(1)
_cell_formula_units_Z            4
_cell_length_a                   16.4633(2)
_cell_length_b                   18.7981(2)
_cell_length_c                   21.8791(3)
_cell_measurement_reflns_used    40599
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.45
_cell_volume                     6039.05(14)
_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      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2294
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1370
_refine_ls_number_reflns         20924
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+9.3627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                17027
_reflns_number_total             20924
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp110195f_si_001.cif
_cod_data_source_block           1(MeOH)
_cod_original_cell_volume        6039.05(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501676