(2,6-Bis{5-amino-3-<i>tert</i>-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate
Shibata, Hiroki; Mizuguchi, Jin; Acta Crystallographica Section E 66 (2010) m463–m464; doi:10.1107/S160053681001086X

data_2225721
_publ_section_title
;
 (2,6-Bis{5-amino-3-<i>tert</i>-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium
 phenol tetrasolvate
;
_journal_coeditor_code           SJ2750
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m463
_journal_page_last               m464
_journal_paper_doi               10.1107/S160053681001086X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Na(C23 H28 N17 O1 S2) (C H4 O) (C6 H6 O)], 4C6 H6 O'
_chemical_formula_moiety         'C30 H38 N17 Na O3 S2, 4(C6 H6 O)'
_chemical_formula_sum            'C54 H62 N17 Na O7 S2'
_chemical_formula_weight         1148.30
_chemical_name_systematic
;
(2,6-Bis{5-amino-3-<i>tert</i>-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-
yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-
ido)methanol(phenol)sodium phenol tetrasolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.1030(10)
_cell_angle_beta                 96.5800(10)
_cell_angle_gamma                95.6500(10)
_cell_formula_units_Z            2
_cell_length_a                   8.38964(15)
_cell_length_b                   18.8780(3)
_cell_length_c                   20.4060(4)
_cell_measurement_reflns_used    26974
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.2
_cell_volume                     2892.84(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_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 (Rigaku/MSC & Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      93.1
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32979
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     819
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     156
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1010P)^2^+2.2948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                7267
_reflns_number_total             10340
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sj2750.cif
_cod_data_source_block           I
_cod_original_cell_volume        2892.83(9)
_cod_original_formula_sum        'C54 H62 N17 Na O7 S2 '
_cod_database_code               2225721
_cod_database_fobs_code          2225721