2-Amino-5-methyl-10b<i>H</i>-1,3,4-thiadiazolo[3,2-<i>c</i>]quinazolin-6-ium-10b-carboxylate Hydrate
Zhang, Q.; Li, S.; Wang, L.; Liu, J.; Huang, X.; Acta Crystallographica Section C 53 (1997) 325–327; doi:10.1107/S0108270196013935

data_2005980
_publ_section_title
;2-Amino-5-methyl-10b<i>H</i>-1,3,4-thiadiazolo[3,2-<i>c</i>]quinazolin-6-ium-10b-carboxylate
 Hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              325
_journal_page_last               327
_journal_paper_doi               10.1107/S0108270196013935
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C11 H10 N4 O2 S , H2 O'
_chemical_formula_sum            'C11 H12 N4 O3 S'
_chemical_formula_weight         280.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.04(3)
_cell_angle_beta                 92.73(3)
_cell_angle_gamma                115.90(4)
_cell_formula_units_Z            2
_cell_length_a                   8.084(4)
_cell_length_b                   8.389(3)
_cell_length_c                   10.216(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.63
_cell_measurement_theta_min      10.14
_cell_volume                     616.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'PROCESS and HKL TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'LS and FOURIER TEXSAN'
_computing_structure_solution    'MITHRIL (Gilmore, 1983) in TEXSAN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2586
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type
'empirical, \y scans (TEXSAN; Molecular Structure Corporation, 1989)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    'H atoms refined with a fixed U~iso~'
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2082
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2082
_reflns_number_total             2405
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1099.cif
_cod_data_source_block           cf1099a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        616.0(10)
_cod_database_code               2005980