Selective Binding of Spherical and Linear Anions by Tetraphenyl(thio)urea-Based Dihomooxacalix[4]arene Receptors.
Teixeira, Filipa A.; Marcos, Paula M.; Ascenso, José R; Brancatelli, Giovanna; Hickey, Neal; Geremia, Silvano; The Journal of organic chemistry 82 (2017) 11383–11390; doi:10.1021/acs.joc.7b01801

data_4032994
_publ_section_title
;
 Selective Binding of Spherical and Linear Anions by
 Tetraphenyl(thio)urea-Based Dihomooxacalix[4]arene Receptors.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11383
_journal_page_last               11390
_journal_paper_doi               10.1021/acs.joc.7b01801
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C81.5 H122.825 N8 O9.75'
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-05-24T22:15:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.018(3)
_cell_angle_gamma                90
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_cell_length_a                   20.693(3)
_cell_length_b                   36.9350(10)
_cell_length_c                   23.506(2)
_cell_measurement_reflns_used    59168
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.178
_cell_measurement_theta_min      6.107
_cell_volume                     17179(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         28.178
_diffrn_reflns_theta_min         6.107
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       rod-like
_exptl_crystal_F_000             5967
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         21388
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_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1815P)^2^+41.4125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3624
_refine_ls_wR_factor_ref         0.3705
_reflns_Friedel_coverage         0
_reflns_number_gt                18410
_reflns_number_total             21388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01801_si_001.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
          Adding full bibliography for 4032994.cif.

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2741.39
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C163 H245.65 N16 O19.50'
_cod_database_code               4032994
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              50764
_shelx_hkl_checksum              6476