4-Amino-3-(1,2,3,4,5-pentahydroxypentyl)-1,2,4-1<i>H</i>-triazole-5(4<i>H</i>)-thione
Zhang, Li-Xue; Zhang, An-Jiang; Lei, Xin-Xiang; Zou, Kai-Huang; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) o613–o615; doi:10.1107/S1600536804005732

data_2203471
_publ_section_title
4-Amino-3-(1,2,3,4,5-pentahydroxypentyl)-1,2,4-1<i>H</i>-triazole-5(4<i>H</i>)-thione
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o613
_journal_page_last               o615
_journal_paper_doi               10.1107/S1600536804005732
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C7 H14 N4 O5 S'
_chemical_formula_moiety         'C7 H14 N4 O5 S'
_chemical_formula_sum            'C7 H14 N4 O5 S'
_chemical_formula_weight         266.28
_chemical_name_common
4-Amino-3-(1,2,3,4,5-pentahydroxypentyl)-1,2,4-1H-triazole-5(4H)-thione
_chemical_name_systematic
;
 4-Amino-3-(1,2,3,4,5-pentahydroxylpentyl)-1,2,4-1H-triazol-5-thione
;
_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                101.486(4)
_cell_angle_beta                 92.884(4)
_cell_angle_gamma                90.339(4)
_cell_formula_units_Z            1
_cell_length_a                   4.8750(10)
_cell_length_b                   5.306(2)
_cell_length_c                   10.669(3)
_cell_measurement_reflns_used    582
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.9
_cell_volume                     270.07(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1583
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.2
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Friedel pairs were merged.'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1002
_reflns_number_total             1285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6302.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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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        270.10(10)
_cod_original_sg_symbol_Hall     '1 P'
_cod_database_code               2203471
_cod_database_fobs_code          2203471