<i>N</i>-(3-Pyridylmethylene)-<i>N</i>'-[5-(3-pyridylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]hydrazine
Khoo, Teng-Jin; Cowley, Andrew R.; Watkin, David J.; Tahir, M. Ibrahim M.; Crouse, Karen A.; Acta Crystallographica Section E 61 (2005) o3414–o3415; doi:10.1107/S1600536805030035

data_2207055
_publ_section_title
<i>N</i>-(3-Pyridylmethylene)-<i>N</i>'-[5-(3-pyridylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]hydrazine
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3414
_journal_page_last               o3415
_journal_paper_doi               10.1107/S1600536805030035
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C14 H12 N6 S2'
_chemical_formula_sum            'C14 H12 N6 S2'
_chemical_formula_weight         328.42
_chemical_melting_point          150
_chemical_name_systematic
;
N-Pyridin-3-ylmethylene-N-[5-(pyridine-3-ylmethyl
sulfanyl)-[1,3,4]thiadiazol-2-yl]-hydrazine'
;
_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
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                74.1696(12)
_cell_angle_beta                 83.0827(14)
_cell_angle_gamma                80.8197(13)
_cell_formula_units_Z            2
_cell_length_a                   4.5955(2)
_cell_length_b                   11.4301(4)
_cell_length_c                   14.8292(6)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     737.36(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5604
_diffrn_reflns_theta_full        25.401
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         2.988
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown--orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0733
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000202
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
  [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]   where
A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax   Method =
Robust Weighting (Prince, 1982)   W = [weight] * [1-(\dF/6*\sF)^2^]^2^
 A~i~ are: 1.61 0.745 1.30
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0599
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                2154
_reflns_number_total             3327
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            rz6113.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_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2207055
_cod_database_fobs_code          2207055