<i>N</i>,<i>N</i>-Bis(quinolin-8-yl)-2,2'-[(1,3,4-thiadiazole-2,5-diyl)bis(sulfanediyl)]diacetamide monohydrate
Li, Xiao-Feng; An, Yan; Huang, Qing-Hua; Wen, Yong-Hong; Acta Crystallographica Section E 67 (2011) o3291–; doi:10.1107/S1600536811047222

data_2232755
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(quinolin-8-yl)-2,2'-[(1,3,4-thiadiazole-2,5-diyl)bis(sulfanediyl)]diacetamide
 monohydrate
;
_journal_coeditor_code           HG5124
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3291
_journal_paper_doi               10.1107/S1600536811047222
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H18 N6 O2 S3, H2 O'
_chemical_formula_moiety         'C24 H18 N6 O2 S3, H2 O'
_chemical_formula_sum            'C24 H20 N6 O3 S3'
_chemical_formula_weight         536.64
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Bis(quinolin-8-yl)-2,2'-[(1,3,4-thiadiazole-
2,5-diyl)bis(sulfanediyl)]diacetamide monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8215(8)
_cell_length_b                   10.2355(8)
_cell_length_c                   21.5510(16)
_cell_measurement_reflns_used    2913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6346
_cell_measurement_theta_min      2.2027
_cell_volume                     2387.1(3)
_computing_cell_refinement       'SMART (Bruker 2001)'
_computing_data_collection       'APEX2 (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12711
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.9491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4542
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0551P)^2^+0.3494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                3469
_reflns_number_total             4542
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232755
_cod_database_fobs_code          2232755