Dipotassium 4,4'-(hexane-3,4-diyl)bis(benzenesulfonate) dihydrate
Orola, Liana; Veidis, Mikelis V.; Belyakov, Sergey; Actins, Andris; Acta Crystallographica Section E 64 (2008) m1027–; doi:10.1107/S160053680802120X

data_2218933
_publ_section_title
;
 Dipotassium 4,4'-(hexane-3,4-diyl)bis(benzenesulfonate) dihydrate
;
_journal_coeditor_code           CF2208
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1027
_journal_paper_doi               10.1107/S160053680802120X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2K +, C18 H20 O6 S2 2-, 2H2 O'
_chemical_formula_moiety         '2(K +), C18 H20 O6 S2 2-, 2(H2 O)'
_chemical_formula_sum            'C18 H24 K2 O8 S2'
_chemical_formula_weight         255.36
_chemical_name_common            'sygethin dihydrate'
_chemical_name_systematic
;
Dipotassium 4,4'-(hexane-3,4-diyl)bis(benzenesulfonate) dihydrate
;
_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                84.272(4)
_cell_angle_beta                 83.768(5)
_cell_angle_gamma                76.522(6)
_cell_formula_units_Z            1
_cell_length_a                   5.8741(5)
_cell_length_b                   6.5684(5)
_cell_length_c                   15.2335(14)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.35
_cell_volume                     566.51(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4330
_diffrn_reflns_theta_full        26.882
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         1.349
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ' '
_exptl_crystal_description       prism
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.49
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000280
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w =
 [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[53.8T~0~(x)+84.3T~1~(x)+51.6T~2~(x)+20.0T~3~(x)+5.48T~4~(x)]
 where T~i~ are Chebychev polynomials and x = F~c~/F~max~
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                1918
_reflns_number_total             2576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2208.cif
_cod_data_source_block           I
_cod_database_code               2218933
_cod_database_fobs_code          2218933