A redetermination from the original data of the crystal structure of 2-amino-4,6-dimethoxypyrimidin-1-ium 4-aminobenzoate
Fábry, Jan; Acta Crystallographica Section E 72 (2016) 512–515; doi:10.1107/S2056989016004321

data_2241611
_publ_section_title
;
 A redetermination from the original data of the crystal structure of
 2-amino-4,6-dimethoxypyrimidin-1-ium 4-aminobenzoate
;
_journal_coeditor_code           SU5289
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              512
_journal_page_last               515
_journal_paper_doi               10.1107/S2056989016004321
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H9.5 N3 O2 0.5+, C7 H6.5 N O2 0.5-'
_chemical_formula_moiety         'C6 H9.5 N3 O2, C7 H6.5 N O2'
_chemical_formula_sum            'C13 H16 N4 O4'
_chemical_formula_weight         292.30
_chemical_name_systematic
;
2-Amino-4,6-dimethoxypyrimidin-1-ium 4-aminobenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.418(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6358(4)
_cell_length_b                   7.5560(5)
_cell_length_c                   27.4226(16)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1370.89(15)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009), <i>DIAMOND</i>
(Brandenburg & Putz, 2005)
and <i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al</i>, 2014)
;
_computing_publication_material
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al</i>, 2014)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14577
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    50
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0206
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2302
_reflns_number_total             3130
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su5289sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241611
_cod_database_fobs_code 2241611