Recognition and Sensing of Biologically Relevant Anions in Alcohol and Mixed Alcohol-Aqueous Solutions Using Charge Neutral Cleft-Like Glycol-Derived Pyridyl-Amidothiourea Receptors
Rebecca M. Duke; Thomas McCabe; Wolfgang Schmitt; Thorfinnur Gunnlaugsson; Journal of Organic Chemistry 77 (2012) 3115–3126; doi:10.1021/jo202332h

data_4027094
_publ_section_title
;
 Recognition and Sensing of Biologically Relevant Anions in Alcohol and
 Mixed Alcohol-Aqueous Solutions Using Charge Neutral Cleft-Like
 Glycol-Derived Pyridyl-Amidothiourea Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3115
_journal_page_last               3126
_journal_paper_doi               10.1021/jo202332h
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C27 H35 N9 O9 S5'
_chemical_formula_weight         789.94
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.527(6)
_cell_angle_beta                 68.186(4)
_cell_angle_gamma                81.798(6)
_cell_formula_units_Z            4
_cell_length_a                   14.495(3)
_cell_length_b                   15.945(4)
_cell_length_c                   17.142(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3640.4(15)
_computing_cell_refinement       Crystalclear
_computing_data_collection       Crystalclear
_computing_data_reduction        Crystalclear
_computing_molecular_graphics    Shelxtl
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku 724 Saturn'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37188
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.9278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.523
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         12943
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+8.4804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                12008
_reflns_number_total             12943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202332h_si_001.cif
_cod_data_source_block           t
_cod_original_cell_volume        3640.5(13)
_cod_database_code               4027094