Bis(<small>L</small>-threoninium) sulfate monohydrate
Sridhar, B.; Srinivasan, N.; Rajaram, R. K.; Acta Crystallographica Section E 57 (2001) o581–o583; doi:10.1107/S1600536801008960

data_2200500
_publ_section_title
;
 Bis(<small>L</small>-threoninium) sulfate monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o581
_journal_page_last               o583
_journal_paper_doi               10.1107/S1600536801008960
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C4 H10 N O3 1+, S O4 2-, H2 O'
_chemical_formula_moiety         '2C4 H10 N O3 1+, S O4 2-, H2 O'
_chemical_formula_sum            'C8 H22 N2 O11 S'
_chemical_formula_weight         354.34
_chemical_name_common            'Bis(L-threoninium)sulfate monohydrate'
_chemical_name_systematic
;
Bis(L-threoninium) sulfate monohydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.122(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.096(4)
_cell_length_b                   6.281(9)
_cell_length_c                   11.6480(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.35
_cell_measurement_theta_min      10.752
_cell_volume                     1517(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0179
_diffrn_reflns_av_sigmaI/netI    .0132
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1872
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    .273
_exptl_absorpt_correction_T_max  .914
_exptl_absorpt_correction_T_min  .869
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    'floatation in carbon tetrachloride and xylene'
_exptl_crystal_description       needles
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .33
_refine_diff_density_max         .262
_refine_diff_density_min         -.317
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -.07(10)
_refine_ls_extinction_coef       .026(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .983
_refine_ls_R_factor_all          .0336
_refine_ls_R_factor_gt           .0322
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0764P)^2^+1.0496P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0936
_reflns_number_gt                1675
_reflns_number_total             1732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2200500
_cod_database_fobs_code          2200500