<i>S</i>-Benzylisothiouronium Hydrogen 2-Oxopentanedioate, C~8~H~11~N~2~S^+^.C~5~H~5~O~5~^{-^}
Ng, S. W.; Acta Crystallographica Section C 51 (1995) 1143–1144; doi:10.1107/S0108270194012382

data_2003612
_publ_section_title
;
 <i>S</i>-Benzylisothiouronium Hydrogen 2-Oxopentanedioate,
 C~8~H~11~N~2~S^+^.C~5~H~5~O~5~^{-^}
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1143
_journal_page_last               1144
_journal_paper_doi               10.1107/S0108270194012382
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H11 N2 S ^+^ , C5 H5 O5 ^-^'
_chemical_formula_sum            'C13 H16 N2 O5 S'
_chemical_formula_weight         312.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.78(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.380(3)
_cell_length_b                   5.5227(5)
_cell_length_c                   17.355(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      10
_cell_measurement_theta_min      6
_cell_volume                     1486.4(8)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3035
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   'semi-empirical (North, Phillips & Mathews)'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.28(4)
_refine_diff_density_min         -0.19(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.465
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1186
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004|F|^2^+1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          1186
_reflns_number_total             2723
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1018.cif
_cod_data_source_block           ta1018a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004|F|^2^+1]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0004|F|^2^+1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1486.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003612