Crystal structure of (E)-N-(4-(dimethylamino)benzylidene)-3-(2,4-dinitrophenylthio)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine, C24H21N7O5S
Qi-Chun Ding; Li-Xue Zhang; Jian-Yu Jin; Xin-Xiang Lei; Mao-Lin Hu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 98–; doi:

data_8102375
_publ_section_title
;
 Crystal structure of
 (E)-N-(4-(dimethylamino)benzylidene)-3-(2,4-dinitrophenylthio)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine,
 C24H21N7O5S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              98
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C24 H21 N7 O5 S'
_chemical_formula_sum            'C24 H21 N7 O5 S'
_chemical_formula_weight         519.55
_chemical_name_systematic
; 
(E)-N-(4-(dimethylamino)benzylidene)-3-(2,4-dinitrophenylthio)-5-
(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
;
_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                77.489(4)
_cell_angle_beta                 89.409(4)
_cell_angle_gamma                88.171(4)
_cell_formula_units_Z            2
_cell_length_a                   8.695(2)
_cell_length_b                   10.724(3)
_cell_length_c                   13.053(3)
_cell_measurement_reflns_used    1848
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      2.231
_cell_volume                     1187.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6305
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.9269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0881
_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^)+(0.0646P)^2^+0.9634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                3432
_reflns_number_total             4142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2463.cff
_cod_data_source_block           991m
_cod_database_code               8102375