Potassium Salt of a Synthetic Carboxylic Ionophore
Kasuga, N. C.; Yamaguchi, K.; Ohashi, Y.; Acta Crystallographica Section C 51 (1995) 1816–1819; doi:10.1107/S0108270195003283

data_2003859
_publ_contact_author
;
  Ms Noriko Chikaraishi Kasuga
  Department of Materials Science
  Kanagawa University
  Hiratsuka
  Kanagawa 259-12
  Japan
;
_publ_section_title
;
 Potassium Salt of a Synthetic Carboxylic Ionophore
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1816
_journal_page_last               1819
_journal_paper_doi               10.1107/S0108270195003283
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Chloroform solution'
_chemical_formula_sum            'C52 H62 K2 O20'
_chemical_formula_weight         1085.25
_chemical_name_systematic
; dipotassium bis(2-[[2-[2-[2-[2-(2-hydroxyethoxy)]-
phenoxy]ethoxy]phenoxy]ethoxy]methyl]benzoate) trihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 114.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.729(11)
_cell_length_b                   13.521(13)
_cell_length_c                   23.842(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      38.04
_cell_measurement_theta_min      30.08
_cell_volume                     5195(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296.0
_diffrn_measurement_device       AFC5S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4513
_diffrn_reflns_theta_max         62.6
_diffrn_reflns_theta_min         4.075
_diffrn_standards_decay_%        -0.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       6.19244
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.703
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.4870
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          4513
_reflns_number_total             4354
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1158.cif
_cod_data_source_block           default
_cod_depositor_comments
;

  Commenting out the obviously wrong symmetry operator list of the
  original entry, and replacing it by symmetry operator list for the
  declared spacegroup, 'C 1 2/c 1'. With this list the brutto formulae
  computed by different algorithms are the same, but they differ from
  the published formula and some atoms have close contacts.

  Saulius Gra\<zulis
  2014-06-18

;
_cod_original_cell_volume        5194(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003859