Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning.
Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu; Journal of medicinal chemistry 52 (2009) 6402–6412; doi:10.1021/jm900811z

data_1503675
_publ_section_title
;
 Highly effective binding of viologens by p-sulfonatocalixarenes for the
 treatment of viologen poisoning.
;
_journal_issue                   20
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              6402
_journal_page_last               6412
_journal_paper_doi               10.1021/jm900811z
_journal_volume                  52
_journal_year                    2009
_chemical_formula_moiety         'C52 H65 N4 O26.50 S4'
_chemical_formula_sum            'C52 H65 N4 O26.5 S4'
_chemical_formula_weight         1298.32
_chemical_name_systematic
; 
 ? 
;
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_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
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_cell_angle_beta                 77.838(6)
_cell_angle_gamma                81.671(10)
_cell_formula_units_Z            2
_cell_length_a                   13.699(5)
_cell_length_b                   13.796(5)
_cell_length_c                   15.189(6)
_cell_measurement_reflns_used    7430
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.4
_cell_volume                     2776.6(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.37
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_exptl_absorpt_correction_T_min  0.9535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.18
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_refine_diff_density_max         1.237
_refine_diff_density_min         -0.724
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12974
_refine_ls_number_restraints     12
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_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm900811z_si_002.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C52 H65 N4 O26.50 S4'
_cod_database_code               1503675