(<i>E</i>)-4-(Benzo[<i>d</i>]thiazol-2-yl)-<i>N</i>-(pyridin-3-ylmethylidene)aniline hemihydrate
Hong, Li; Xin, Zhang; IUCrData 1 (2016) x161608–; doi:10.1107/S2414314616016084

data_1544402
_publ_section_title
;
 (<i>E</i>)-4-(Benzo[<i>d</i>]thiazol-2-yl)-<i>N</i>-(pyridin-3-ylmethylidene)aniline
 hemihydrate
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161608
_journal_paper_doi               10.1107/S2414314616016084
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C19 H13 N3 S, 0.5H2 O'
_chemical_formula_moiety         'C19 H13 N3 S, 0.5(H2 O)'
_chemical_formula_sum            'C19 H14 N3 O0.5 S'
_chemical_formula_weight         324.39
_chemical_name_systematic
'(<i>E</i>)-4-(Benzo[<i>d</i>]thiazol-2-yl)-<i>N</i>-(pyridin-3-ylmethylidene)aniline hemihydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 97.601(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   34.026(5)
_cell_length_b                   10.447(5)
_cell_length_c                   8.967(5)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.42
_cell_volume                     3159(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11032
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0338
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                2444
_reflns_number_total             2794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4071sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c  '
_cod_database_code               1544402
_cod_database_fobs_code          1544402