Tetrasodium tetrahydroxytetrathiacalix[4]arenetetrasulfonate tetradecahydrate
Akashi, Haruo; Yamauchi, Tsutomu; Acta Crystallographica Section E 59 (2003) m336–m338; doi:10.1107/S1600536803009784

data_2201944
_publ_section_title
;
 Tetrasodium tetrahydroxytetrathiacalix[4]arenetetrasulfonate
 tetradecahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m336
_journal_page_last               m338
_journal_paper_doi               10.1107/S1600536803009784
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '4Na 1+, C24 H12 O16 S8 4-, 14H2 O1'
_chemical_formula_moiety         'C24 H40 Na4 O30 S8'
_chemical_formula_sum            'C24 H40 Na4 O30 S8'
_chemical_formula_weight         1157.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.743(4)
_cell_angle_beta                 102.490(2)
_cell_angle_gamma                97.897(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2974(7)
_cell_length_b                   8.8446(6)
_cell_length_c                   15.7890(10)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1110.42(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC 2001)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC 2001)'
_computing_structure_refinement  'CrystalStructure (Rigaku/MSC 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9223
_diffrn_measured_fraction_theta_max 0.9171
_diffrn_measurement_device_type  'Rigaku R-AXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8541
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   'multi-scan (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4233
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.001Fo^2^ + \s^2^(Fo) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                3541
_reflns_number_total             4678
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cv6187.cif
_cod_data_source_block           I
_cod_original_cell_volume        1110.40(10)
_cod_database_code               2201944