Crystal Structure of (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido}N-methyl-2-pyrrolidone(water)sodium N-methyl-2-pyrrolidone monosolvate
SHIBATA, Hiroki; MIZUGUCHI, Jin; X-ray Structure Analysis Online 26 (2010) 63–; doi:10.2116/xraystruct.26.63

data_1551749
_publ_section_title
;
 Crystal Structure of
 (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido}N-methyl-2-pyrrolidone(water)sodium
 N-methyl-2-pyrrolidone monosolvate
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              63
_journal_paper_doi               10.2116/xraystruct.26.63
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C28 H39 N18 Na O3 S2, C5 H9 N O '
_chemical_formula_sum            'C33 H48 N19 Na O4 S2'
_chemical_formula_weight         862.03
_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                63.125(3)
_cell_angle_beta                 89.298(3)
_cell_angle_gamma                73.534(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1100(8)
_cell_length_b                   13.7781(9)
_cell_length_c                   14.6695(9)
_cell_measurement_reflns_used    7836
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      3.4
_cell_volume                     2074.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
          CrystalStructure (Rigaku/MSC & Rigaku Corporation, 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., 2005)'
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.154
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23559
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.069
_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    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             908.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1494
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4105
_reflns_number_gt                3070
_reflns_number_total             7177
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            26_63_1.cif
_cod_data_source_block           '_1122_YNU'
_cod_original_cell_volume        2074.5(2)
_cod_original_formula_sum        'C33 H48 N19 Na O4 S2 '
_cod_database_code               1551749