(<i>E</i>)-4-(2-Chlorobenzylideneamino)-3-(2-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione–(<i>E</i>)-1,5-bis(2-chlorobenzylidene)thiocarbonohydrazide–methanol (1/1/1)
Guo, Qingliang; Acta Crystallographica Section E 66 (2010) o141–; doi:10.1107/S1600536809053203

data_2224591
_publ_section_title
;(<i>E</i>)-4-(2-Chlorobenzylideneamino)-3-(2-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione--(<i>E</i>)-1,5-bis(2-chlorobenzylidene)thiocarbonohydrazide--methanol
 (1/1/1)
;
_journal_coeditor_code           CI2984
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o141
_journal_paper_doi               10.1107/S1600536809053203
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H10 Cl2 N4 S, C15 H12 Cl2 N4 S, C2 H6 O'
_chemical_formula_moiety         'C15 H10 Cl2 N4 S, C15 H12 Cl2 N4 S, C2 H6 O'
_chemical_formula_sum            'C32 H28 Cl4 N8 O S2'
_chemical_formula_weight         746.54
_chemical_name_systematic
;
(<i>E</i>)-4-(2-Chlorobenzylideneamino)-3-(2-chlorophenyl)-1<i>H</i>-1,2,4-
triazole-5(4<i>H</i>)-thione--(<i>E</i>)-1,5-bis(2-
chlorobenzylidene)thiocarbonohydrazide--methanol (1/1/1)
;
_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                94.6780(10)
_cell_angle_beta                 92.0830(10)
_cell_angle_gamma                99.8510(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7086(6)
_cell_length_b                   10.9999(9)
_cell_length_c                   20.9827(16)
_cell_measurement_reflns_used    1667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.543
_cell_measurement_theta_min      2.200
_cell_volume                     1744.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9324
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          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^)+(0.0365P)^2^+0.4564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3724
_reflns_number_total             6154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2984.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224591
_cod_database_fobs_code          2224591