Benzene-1,2,4,5-tetracarboxylic acid bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione)
Arman, Hadi D.; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o1443–; doi:10.1107/S1600536813022563

data_2238503
_publ_section_title
;
 Benzene-1,2,4,5-tetracarboxylic acid
 bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione)
;
_journal_coeditor_code           HG5340
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1443
_journal_paper_doi               10.1107/S1600536813022563
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H6 O8 , 2C8 H10 N4 O2'
_chemical_formula_moiety         'C10 H6 O8, 2(C8 H10 N4 O2)'
_chemical_formula_sum            'C26 H26 N8 O12'
_chemical_formula_weight         642.55
_chemical_name_systematic
;
Benzene-1,2,4,5-tetracarboxylic acid
bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione)
;
_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
_cell_angle_alpha                68.800(11)
_cell_angle_beta                 81.124(13)
_cell_angle_gamma                73.441(9)
_cell_formula_units_Z            1
_cell_length_a                   7.4570(15)
_cell_length_b                   9.0490(15)
_cell_length_c                   11.782(2)
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.4191
_cell_measurement_theta_min      3.2900
_cell_volume                     709.3(2)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2005)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku AFC12 Kappa/SATURN724'
_diffrn_measurement_method       \w
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4935
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0679P)^2^+0.3025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                3006
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5340.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C26 H26 N8 O12 '
_cod_database_code               2238503
_cod_database_fobs_code          2238503