6-Amino-1,3-dimethyl-5-[(<i>E</i>)-2-(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione–1,3,7,9-tetramethylpyrimido[5,4-<i>g</i>]pteridine-2,4,6,8-tetrone (1/1)
Booysen, Irvin N.; Ismail, Muhammed B.; Akerman, Matthew P.; Acta Crystallographica Section E 68 (2012) o2334–o2335; doi:10.1107/S1600536812029716

data_2235964
_publ_section_title
;
 6-Amino-1,3-dimethyl-5-[(<i>E</i>)-2-(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione--1,3,7,9-tetramethylpyrimido[5,4-<i>g</i>]pteridine-2,4,6,8-tetrone
 (1/1)
;
_journal_coeditor_code           RZ2778
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2334
_journal_page_last               o2335
_journal_paper_doi               10.1107/S1600536812029716
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H12 N6 O4, C14 H16 N4 O2 S'
_chemical_formula_moiety         'C12 H12 N6 O4, C14 H16 N4 O2 S'
_chemical_formula_sum            'C26 H28 N10 O6 S'
_chemical_formula_weight         608.64
_chemical_name_systematic
;
6-Amino-1,3-dimethyl-5-[(<i>E</i>)-2-
(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione--
1,3,7,9-tetramethylpyrimido[5,4-<i>g</i>]pteridine-2,4,6,8-tetrone (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.315(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8501(9)
_cell_length_b                   25.594(4)
_cell_length_c                   15.284(2)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.6
_cell_volume                     2644.3(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2010)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14953
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+2.8029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                4076
_reflns_number_total             5846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2778.cif
_cod_data_source_block           I
_cod_original_cell_volume        2644.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235964
_cod_database_fobs_code          2235964