4-[(<i>E</i>)-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
Zhao, Yu-Yuan; Zhao, Hong; Wang, Wen-Xiang; Xiao, Jie; Acta Crystallographica Section E 64 (2008) o1273–; doi:10.1107/S1600536808017613

data_2218796
_publ_section_title
4-[(<i>E</i>)-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
_journal_coeditor_code           RN2041
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1273
_journal_paper_doi               10.1107/S1600536808017613
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H9 N5 S'
_chemical_formula_moiety         'C11 H9 N5 S'
_chemical_formula_sum            'C11 H9 N5 S'
_chemical_formula_weight         243.29
_chemical_name_systematic
;
4-[(E)-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-
yl)iminomethyl]benzonitrile
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.262(7)
_cell_angle_beta                 94.328(14)
_cell_angle_gamma                104.713(17)
_cell_formula_units_Z            2
_cell_length_a                   6.975(2)
_cell_length_b                   7.682(2)
_cell_length_c                   11.412(2)
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4256
_cell_measurement_theta_min      3.0290
_cell_volume                     589.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5954
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.1343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2178
_reflns_number_total             2659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2041.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        589.5(3)
_cod_database_code               2218796
_cod_database_fobs_code          2218796