3,6-Bis(3,4,5-trimethoxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
Du, Hai-Tang; Du, Hai-Jun; Zhou, Weiyi; Acta Crystallographica Section E 64 (2008) o1577–; doi:10.1107/S1600536808022502

data_2219050
_publ_section_title
3,6-Bis(3,4,5-trimethoxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
_journal_coeditor_code           HK2498
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1577
_journal_paper_doi               10.1107/S1600536808022502
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H22 N4 O6 S'
_chemical_formula_moiety         'C21 H22 N4 O6 S'
_chemical_formula_sum            'C21 H22 N4 O6 S'
_chemical_formula_weight         458.49
_chemical_melting_point          423
_chemical_name_systematic
3,6-Bis(3,4,5-trimethoxyphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
_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                94.50(3)
_cell_angle_beta                 90.82(3)
_cell_angle_gamma                90.47(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6762(17)
_cell_length_b                   8.9289(18)
_cell_length_c                   13.735(3)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.884
_cell_measurement_theta_min      2.761
_cell_volume                     1060.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6899
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3720
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.2575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3102
_reflns_number_total             3720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2498.cif
_cod_data_source_block           I
_cod_database_code               2219050
_cod_database_fobs_code          2219050