Bis(<small>L</small>-histidinium sulfate) trihydrate
Srinivasan, N.; Sridhar, B.; Rajaram, R. K.; Acta Crystallographica Section E 57 (2001) o607–o609; doi:10.1107/S1600536801009758

data_2200490
_publ_section_title
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 Bis(<small>L</small>-histidinium sulfate) trihydrate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o607
_journal_page_last               o609
_journal_paper_doi               10.1107/S1600536801009758
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C6 H11 N3 O2 2+, 2S1 O4 2-, 3H2 O'
_chemical_formula_moiety         '2C6 H11 N3 O2 2+, 2S1 O4 2-, 3H2 O'
_chemical_formula_sum            'C6 H14 N3 O7.5 S'
_chemical_formula_weight         280.26
_chemical_name_common            'Bis(L-histidinium sulfate) trihydrate'
_chemical_name_systematic
;
Bis(L-histidinium sulfate) trihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.576(13)
_cell_angle_beta                 107.704(15)
_cell_angle_gamma                119.667(11)
_cell_formula_units_Z            2
_cell_length_a                   8.3400(13)
_cell_length_b                   8.9291(11)
_cell_length_c                   10.724(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      15.2
_cell_volume                     592.0(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 .999
_diffrn_measured_fraction_theta_max .999
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    .0094
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2303
_diffrn_reflns_theta_full        67.95
_diffrn_reflns_theta_max         67.95
_diffrn_reflns_theta_min         4.83
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  .656
_exptl_absorpt_correction_T_min  .418
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      1.568
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             294
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .15
_refine_diff_density_max         .791
_refine_diff_density_min         -.480
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .03(3)
_refine_ls_extinction_coef       .042(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .0524
_refine_ls_R_factor_gt           .0519
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.4470P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1475
_reflns_number_gt                2280
_reflns_number_total             2303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6086.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_cell_volume        592.03(16)
_cod_original_formula_sum        'C6 H14 N3 O7.50 S'
_cod_database_code               2200490
_cod_database_fobs_code          2200490