Crystal Structure of 4,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-1,3,5-triazin-2(1H)-one of the trans form
SHIBATA, Hiroki; MIZUGUCHI, Jin; X-ray Structure Analysis Online 26 (2010) 67–; doi:10.2116/xraystruct.26.67

data_1551759
_publ_section_title
;
 Crystal Structure of
 4,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-1,3,5-triazin-2(1H)-one
 of the trans form
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              67
_journal_paper_doi               10.2116/xraystruct.26.67
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C23 H29 N17 O S2 '
_chemical_formula_sum            'C23 H29 N17 O S2'
_chemical_formula_weight         623.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.924(6)
_cell_angle_beta                 83.276(7)
_cell_angle_gamma                79.140(7)
_cell_formula_units_Z            2
_cell_length_a                   6.7561(12)
_cell_length_b                   14.054(2)
_cell_length_c                   16.203(3)
_cell_measurement_reflns_used    5178
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      67.7
_cell_measurement_theta_min      3.2
_cell_volume                     1495.0(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
          CrystalStructure (Rigaku/MSC & Rigaku, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2003)'
_diffrn_ambient_temperature      153.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.132
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13862
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             652.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1373
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_ref         0.3346
_reflns_number_gt                1154
_reflns_number_total             5236
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            26_67_1.cif
_cod_data_source_block           '_0518_YNU'
_cod_original_formula_sum        'C23 H29 N17 O S2 '
_cod_database_code               1551759