Crystal structure of 2-amino-4,6-dimethoxypyrimidinium thiophene-2-carboxylate
Rajam, Ammaiyappan; Muthiah, P.T.; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 71 (2015) o479–o480; doi:10.1107/S2056989015010907

data_2240836
_publ_section_title
;
 Crystal structure of 2-amino-4,6-dimethoxypyrimidinium
 thiophene-2-carboxylate
;
_journal_coeditor_code           HG5442
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o479
_journal_page_last               o480
_journal_paper_doi               10.1107/S2056989015010907
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H10 N3 O2 +, C5 H3 O2 S -'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C5 H3 O2 S -'
_chemical_formula_sum            'C11 H13 N3 O4 S'
_chemical_formula_weight         283.30
_chemical_name_systematic
;
2-Amino-4,6-dimethoxypyrimidinium thiophene-2-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.928(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7335(3)
_cell_length_b                   7.6307(4)
_cell_length_c                   25.0638(10)
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3960
_cell_measurement_theta_min      4.0390
_cell_volume                     1284.79(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8844
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.736
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       irregular
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.9218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                3071
_reflns_number_total             4245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5442sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1284.78(10)
_cod_database_code               2240836
_cod_database_fobs_code          2240836
_shelx_hkl_checksum              12102
_shelx_res_checksum              61360
_shelxl_version_number           2014/6