(<i>E</i>)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione <i>N</i>,<i>N</i>-dimethylformamide solvate
Goh, Jia Hao; Fun, Hoong-Kun; Adhikari, Adithya; Kalluraya, B.; Acta Crystallographica Section E 65 (2009) o3235–o3236; doi:10.1107/S1600536809050090

data_2224362
_publ_section_title
;(<i>E</i>)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           LH2959
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3235
_journal_page_last               o3236
_journal_paper_doi               10.1107/S1600536809050090
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H11 N5 O S, C3 H7 N O'
_chemical_formula_moiety         'C13 H11 N5 O S, C3 H7 N O'
_chemical_formula_sum            'C16 H18 N6 O2 S'
_chemical_formula_weight         358.42
_chemical_name_systematic
;
(<i>E</i>)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]-
1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
<i>N</i>,<i>N</i>-dimethylformamide solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.23740(10)
_cell_length_b                   23.4970(4)
_cell_length_c                   10.8214(2)
_cell_measurement_reflns_used    5142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.63
_cell_volume                     1751.97(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27543
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.3261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                2909
_reflns_number_total             5088
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2959.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224362
_cod_database_fobs_code          2224362