#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/59/2005980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005980
loop_
_publ_author_name
'Zhang, Q.'
'Li, S.'
'Wang, L.'
'Liu, J.'
'Huang, X.'
_publ_section_title
;2-Amino-5-methyl-10bH-1,3,4-thiadiazolo[3,2-c]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       'ω/2θ 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/σ²(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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S 0.22000(6) 0.47947(6) 0.00425(5) 2.33(2)
O(1) 0.2317(2) 0.6858(2) 0.34147(15) 3.12(5)
O(2) 0.0211(2) 0.4064(2) 0.26229(14) 3.04(5)
O(3) 0.9663(2) 0.7155(2) 0.4910(2) 3.14(5)
N(1) 0.6367(2) 0.6070(2) 0.3400(2) 2.56(5)
N(2) 0.4835(2) 0.6835(2) 0.18423(15) 1.97(5)
N(3) 0.4735(2) 0.8038(2) 0.1030(2) 2.26(5)
N(4) 0.2949(3) 0.7900(3) -0.0860(2) 3.18(6)
C(1) 0.1743(2) 0.5416(2) 0.2686(2) 2.03(6)
C(2) 0.3138(2) 0.5152(2) 0.1772(2) 1.92(5)
C(3) 0.3584(3) 0.3717(2) 0.2196(2) 2.24(6)
C(4) 0.2426(3) 0.1901(3) 0.1833(2) 3.07(7)
C(5) 0.2757(3) 0.0643(3) 0.2416(3) 3.64(8)
C(6) 0.4236(3) 0.1182(3) 0.3373(3) 3.69(9)
C(7) 0.5446(3) 0.2976(3) 0.3717(2) 3.20(8)
C(8) 0.5126(3) 0.4246(3) 0.3114(2) 2.34(6)
C(9) 0.6288(2) 0.7283(3) 0.2701(2) 2.18(6)
C(10) 0.7819(3) 0.9125(3) 0.2884(3) 3.44(8)
C(11) 0.3409(2) 0.7138(3) 0.0074(2) 2.22(6)
H(1) 0.196(4) 0.722(4) -0.137(3) 3.9
H(2) 0.362(4) 0.904(4) -0.092(2) 3.9
H(3) 0.740(3) 0.640(3) 0.393(2) 3.0
H(4) 0.141(3) 0.156(3) 0.118(3) 3.7
H(5) 0.193(4) -0.061(4) 0.211(3) 4.3
H(6) 0.451(4) 0.037(4) 0.380(3) 4.4
H(7) 0.652(3) 0.337(3) 0.434(3) 3.8
H(8) 0.732(4) 0.994(4) 0.316(3) 4.1
H(9) 0.829(4) 0.944(3) 0.202(3) 4.1
H(10) 0.876(4) 0.919(3) 0.351(3) 4.1
H(11) 1.041(4) 0.700(3) 0.444(3) 3.7
H(12) 0.978(3) 0.683(3) 0.561(3) 3.7
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(11) S C(2) 87.20(10) yes
C(9) N(1) C(8) 122.5(2) yes
C(9) N(2) N(3) 121.4(2) yes
C(9) N(2) C(2) 123.2(2) yes
N(3) N(2) C(2) 115.10(10) yes
C(11) N(3) N(2) 108.2(2) yes
O(1) C(1) O(2) 128.7(2) yes
O(1) C(1) C(2) 116.8(2) yes
O(2) C(1) C(2) 114.3(2) yes
N(2) C(2) C(3) 110.20(10) yes
N(2) C(2) C(1) 110.30(10) yes
N(2) C(2) S 102.00(10) yes
C(3) C(2) C(1) 109.40(10) yes
C(3) C(2) S 115.80(10) yes
C(1) C(2) S 108.80(10) yes
C(4) C(3) C(8) 119.2(2) no
C(4) C(3) C(2) 122.9(2) no
C(8) C(3) C(2) 117.5(2) yes
C(5) C(4) C(3) 120.3(2) no
C(4) C(5) C(6) 120.1(2) no
C(5) C(6) C(7) 120.7(2) no
C(6) C(7) C(8) 119.1(2) no
C(7) C(8) C(3) 120.4(2) no
C(7) C(8) N(1) 120.6(2) no
C(3) C(8) N(1) 119.0(2) yes
N(2) C(9) N(1) 119.3(2) yes
N(2) C(9) C(10) 120.4(2) no
N(1) C(9) C(10) 120.3(2) no
N(3) C(11) N(4) 123.2(2) yes
N(3) C(11) S 117.50(10) yes
N(4) C(11) S 119.3(2) yes
H(12) O(3) H(11) 107(2) no
H(3) N(1) C(9) 116.0(10) no
H(3) N(1) C(8) 119(2) no
H(1) N(4) H(2) 124(2) no
H(1) N(4) C(11) 116(2) no
H(2) N(4) C(11) 121(2) no
H(4) C(4) C(5) 121(2) no
H(4) C(4) C(3) 118(2) no
H(5) C(5) C(4) 117(2) no
H(5) C(5) C(6) 123(2) no
H(6) C(6) C(5) 123(2) no
H(6) C(6) C(7) 116(2) no
H(7) C(7) C(6) 122.0(10) no
H(7) C(7) C(8) 119.0(10) no
H(10) C(10) H(8) 113(2) no
H(10) C(10) H(9) 112(2) no
H(10) C(10) C(9) 109(2) no
H(8) C(10) H(9) 106(2) no
H(8) C(10) C(9) 108(2) no
H(9) C(10) C(9) 110.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S . C(11) . 1.768(2) yes
S . C(2) . 1.830(2) yes
O(1) . C(1) . 1.233(2) yes
O(2) . C(1) . 1.255(2) yes
N(1) . C(9) . 1.325(3) yes
N(1) . C(8) . 1.404(3) yes
N(2) . C(9) . 1.318(2) yes
N(2) . N(3) . 1.398(2) yes
N(2) . C(2) . 1.469(2) yes
N(3) . C(11) . 1.308(3) yes
N(4) . C(11) . 1.327(3) yes
C(1) . C(2) . 1.571(3) yes
C(2) . C(3) . 1.498(3) yes
C(3) . C(4) . 1.391(3) yes
C(3) . C(8) . 1.396(3) no
C(4) . C(5) . 1.380(3) no
C(5) . C(6) . 1.383(4) no
C(6) . C(7) . 1.383(4) no
C(7) . C(8) . 1.395(3) no
C(9) . C(10) . 1.484(3) no
O(3) . H(12) . 0.81(3) no
O(3) . H(11) . 0.84(3) no
N(1) . H(3) . 0.89(2) no
N(4) . H(1) . 0.86(3) no
N(4) . H(2) . 0.88(3) no
C(4) . H(4) . 0.95(3) no
C(5) . H(5) . 0.97(3) no
C(6) . H(6) . 0.94(3) no
C(7) . H(7) . 0.96(2) no
C(10) . H(10) . 0.95(3) no
C(10) . H(8) . 0.96(3) no
C(10) . H(9) . 0.99(3) no
