An Assessment of Ionic and Hydrogen Bonding in the Crystal Structure of (<small>DL</small>-Serine. H^+^)~2~.SO~4~^2{-^}.H~2~O
Zhang, Hong; Wang, Ximin; Chang, Xienan; Xiao, Weiqiang; Zhang, Kecong; Teo, Boon K.; Acta Crystallographica Section C 53 (1997) 1286–1288; doi:10.1107/S0108270197006951

data_2006542
_publ_section_title
;
 An Assessment of Ionic and Hydrogen Bonding in the Crystal Structure
 of (<small>DL</small>-Serine. H^+^)~2~.SO~4~^2{-^}.H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1107/S0108270197006951
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2C3 H8 N O3 1+ , S O4 2- , H2 O'
_chemical_formula_sum            'C6 H18 N2 O11 S'
_chemical_formula_weight         326.27
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.597(2)
_cell_length_b                   21.337(2)
_cell_length_c                   5.8550(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.5
_cell_volume                     1323.9(4)
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1992)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       'AFC7R, rotating anode X-ray generator'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1618
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        -2.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.3041
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       1.09e-5(2)
_refine_ls_extinction_method
'Zachariasen (1968) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.950
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0340
_refine_ls_shift/esd_max         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .0320
_reflns_number_observed          1495
_reflns_number_total             1557
_reflns_observed_criterion       >1sigma(I)
_cod_data_source_file            ta1155.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 39 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1323.9(3)
_cod_original_formula_sum        'S1 O11 N2 C6 H18'
_cod_database_code               2006542