<small>L</small>-Kynureninium sulfate dihydrate
Okabe, Nobuo; Eguchi, Yoko; Miura, Junko; Akiko, Shimosaki; Acta Crystallographica Section C 56 (2000) e416–e417; doi:10.1107/S0108270100011100

data_2011355
_publ_section_title
;
 <small>L</small>-Kynureninium sulfate dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e416
_journal_page_last               e417
_journal_paper_doi               10.1107/S0108270100011100
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C10 H14 N2 O3 2+, S O4 2-, 2H2 O'
_chemical_formula_sum            'C10 H18 N2 O9 S'
_chemical_formula_weight         342.32
_chemical_name_systematic
;
L-Kynulenine sulfate dihydrate
;
_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'
_atom_type_scat_source
'International Tables for X-ray Crystallography Vol.IV'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.353(5)
_cell_length_b                   22.134(5)
_cell_length_c                   5.897(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      10.3
_cell_volume                     1481.8(19)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1999a)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1999a)
;
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structure Corporation, 1999b)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  ' TEXSAN LS'
_computing_structure_solution
;
SIR88 (Burla et al., 1989) and DIRDIF (Beurskens et al., 1994)
;
_diffrn_measured_fraction_theta_full 1.0412
_diffrn_measured_fraction_theta_max 1.0412
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4128
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .267
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .972
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .81
_refine_diff_density_min         -.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2071
_refine_ls_R_factor_gt           .0565
_refine_ls_shift/su_max          .0044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1629
_reflns_number_gt                1088
_reflns_number_total             2072
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            qa0372.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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        1481.0(10)
_cod_database_code               2011355
_cod_database_fobs_code          2011355