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_2004817
_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 , Ca , Cl , 4H2 O'
_chemical_formula_sum            'C12 H29 Ca Cl O16'
_chemical_formula_weight         504.9
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2498(9)
_cell_length_b                   15.046(2)
_cell_length_c                   16.4500(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      18.5
_cell_volume                     2041.9(4)
_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  0.0331
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2136
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.61
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968; Frenz, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643(2)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.401
_refine_ls_extinction_coef       0.0070(10)
_refine_ls_extinction_method     'SHELXTL/PC (Sheldrick, 1991)'
_refine_ls_goodness_of_fit_obs   0.788
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     274
_refine_ls_number_reflns         1861
_refine_ls_R_factor_obs          0.0515
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.01F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0595
_reflns_number_observed          1861
_reflns_number_total             2024
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1260.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.01F^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)+0.01F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004817