Bis(<small>DL</small>-aspartic acid) sulfate
Srinivasan, N.; Sridhar, B.; Rajaram, R. K.; Acta Crystallographica Section E 57 (2001) o679–o681; doi:10.1107/S1600536801010054

data_2200501
_publ_section_title
;
 Bis(<small>DL</small>-aspartic acid) sulfate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o679
_journal_page_last               o681
_journal_paper_doi               10.1107/S1600536801010054
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C4 H8 N O4 1+, S O4 2-'
_chemical_formula_moiety         '2C4 H8 N O4 1+, S O4 2-'
_chemical_formula_sum            'C8 H16 N2 O12 S'
_chemical_formula_weight         364.29
_chemical_name_common            'Bis(DL-aspartic acid) sulfate'
_chemical_name_systematic
;
Bis(DL-aspartic acid) sulfate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.66(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.774(4)
_cell_length_b                   5.9697(9)
_cell_length_c                   14.5276(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.54
_cell_measurement_theta_min      8.89
_cell_volume                     1438.1(4)
_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 .992
_diffrn_measured_fraction_theta_max .992
_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     .71069
_diffrn_reflns_av_R_equivalents  .0135
_diffrn_reflns_av_sigmaI/netI    .0184
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2616
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    .296
_exptl_absorpt_correction_T_max  .943
_exptl_absorpt_correction_T_min  .868
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      1.674
_exptl_crystal_density_method
'flotation in a mixture of bromoform and xylene'
_exptl_crystal_description       needles
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .378
_refine_diff_density_min         -.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .814
_refine_ls_R_factor_all          .0447
_refine_ls_R_factor_gt           .0355
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0827P)^2^+1.6327P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1073
_reflns_number_gt                2113
_reflns_number_total             2502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200501
_cod_database_fobs_code          2200501