Effects of Cation Interactions on Sugar Anion Conformation in Complexes of Lactobionate and Gluconate with Calcium, Sodium or Potassium
Wieczorek, M. W.; Błaszczyk, J.; Król, B. W.; Acta Crystallographica Section C 52 (1996) 1193–1198; doi:10.1107/S0108270195011930

data_2004818
_publ_section_title
;
 Effects of Cation Interactions on Sugar Anion Conformation in
 Complexes of Lactobionate and Gluconate with Calcium, Sodium or
 Potassium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1193
_journal_page_last               1198
_journal_paper_doi               10.1107/S0108270195011930
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H21 O12 , K'
_chemical_formula_sum            'C12 H21 K O12'
_chemical_formula_weight         396.4
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           SHELXTL/PC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7037(9)
_cell_length_b                   8.7037(9)
_cell_length_c                   21.055(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      20.8
_cell_volume                     1595.0(3)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD-4 (Schagen, 1989)'
_computing_data_reduction        'CAD4-SDP (Frenz, 1983)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXTL/PC; (Vickovic, 1988)'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1991)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3613
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.56
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968; Frenz, 1983'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651(2)
_exptl_crystal_description       'bipyramidal trigonal'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.751
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_method     'SHELXTL/PC (Sheldrick, 1991)'
_refine_ls_goodness_of_fit_obs   0.823
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3283
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0073F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0492
_reflns_number_observed          3283
_reflns_number_total             3289
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1260.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0073F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0073F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1595.0(5)
_cod_database_code               2004818