Bis(<small>L</small>-glutamic acid) sulfate hemihydrate
B. Sridhar; N. Srinivasan; R. K. Rajaram; Acta Crystallographica Section E 58 (2002) o272–o276; doi:10.1107/S1600536802002234

data_2201007
_publ_section_title
;
 Bis(<small>L</small>-glutamic acid) sulfate hemihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o272
_journal_page_last               o276
_journal_paper_doi               10.1107/S1600536802002234
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2C5 H10 N1 O4 1+, SO4 2-, 0.5H2 O'
_chemical_formula_moiety         '2C5 H10 N1 O4 1+, SO4 2-, 0.5H2 O'
_chemical_formula_sum            'C10 H21 N2 O12.5 S'
_chemical_formula_weight         401.35
_chemical_name_common            ' Bis(L-glutamic acid) sulfate hemihydrate'
_chemical_name_systematic
;
Bis(L-glutamic acid) sulfate hemihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.090(10)
_cell_angle_beta                 62.050(10)
_cell_angle_gamma                65.880(10)
_cell_formula_units_Z            4
_cell_length_a                   12.536(2)
_cell_length_b                   12.596(2)
_cell_length_c                   13.306(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      11.3
_cell_volume                     1693.9(5)
_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 CAD-4'
_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  .000
_diffrn_reflns_av_sigmaI/netI    .016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6238
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .26
_exptl_absorpt_correction_T_max  .776
_exptl_absorpt_correction_T_min  .730
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      1.568
_exptl_crystal_density_method    'flotation in carbon tetrachloride and xylene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .5
_refine_diff_density_max         .42
_refine_diff_density_min         -.32
_refine_ls_abs_structure_details 'Flack, (1983); 298 Friedel pairs'
_refine_ls_abs_structure_Flack   .06(6)
_refine_ls_extinction_coef       .0219(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .033
_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^)+(0.055P)^2^+0.7347P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .085
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                5814
_reflns_number_total             6238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6087.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C10 H21 N2 O12.50 S'
_cod_database_code               2201007
_cod_database_fobs_code          2201007