4-Amino-<i>N</i>-(2,3-dihydro-1,3-thiazol-2-ylidene)benzenesulfonamide–2,4,6-tris(pyridin-2-yl)-1,3,5-triazine (1/1)
Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.; Acta Crystallographica Section E 70 (2014) o402–o403; doi:10.1107/S1600536814004838

data_2239191
_publ_section_title
;
 4-Amino-<i>N</i>-(2,3-dihydro-1,3-thiazol-2-ylidene)benzenesulfonamide--2,4,6-tris(pyridin-2-yl)-1,3,5-triazine
 (1/1)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o402
_journal_page_last               o403
_journal_paper_doi               10.1107/S1600536814004838
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H12 N6, C9 H9 N3 O2 S2'
_chemical_formula_moiety         'C18 H12 N6, C9 H9 N3 O2 S2'
_chemical_formula_sum            'C27 H21 N9 O2 S2'
_chemical_formula_weight         567.65
_chemical_name_systematic
;4-Amino-<i>N</i>-(2,3-dihydro-1,3-thiazol-2-ylidene)benzenesulfonamide;
2,4,6-tris(pyridin-2-yl)-1,3,5-triazine
;
_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                66.227(6)
_cell_angle_beta                 73.797(6)
_cell_angle_gamma                88.068(9)
_cell_formula_units_Z            2
_cell_length_a                   8.8109(13)
_cell_length_b                   12.7222(16)
_cell_length_c                   13.1696(14)
_cell_measurement_reflns_used    4931
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.2419
_cell_measurement_theta_min      2.9582
_cell_volume                     1292.1(3)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8512
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0050P)^2^+1.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                5490
_reflns_number_total             5885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5388sup1.cif
_cod_data_source_block           I
_cod_database_code               2239191
_cod_database_fobs_code          2239191