Crystal structure of 4-amino-5-chloro-2,6-dimethylpyrimidinium thiophene-2,5-dicarboxylate
Rajam, Ammaiyappan; Thomas Muthiah, Packianathan; Butcher, Ray J.; Zeller, Matthias; Acta Crystallographica Section E 72 (2016) 1043–1046; doi:10.1107/S2056989016010148

data_2241739
_publ_section_title
;
 Crystal structure of 4-amino-5-chloro-2,6-dimethylpyrimidinium
 thiophene-2,5-dicarboxylate
;
_journal_coeditor_code           LH5814
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1043
_journal_page_last               1046
_journal_paper_doi               10.1107/S2056989016010148
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H9 Cl N3 +, C6 H3 O4 S -'
_chemical_formula_moiety         'C6 H9 Cl N3 +, C6 H3 O4 S -'
_chemical_formula_sum            'C12 H12 Cl N3 O4 S'
_chemical_formula_weight         329.76
_chemical_name_systematic
;
4-Amino-5-chloro-2,6-dimethylpyrimidinium
thiophene-2,5-dicarboxylate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9948(3)
_cell_length_b                   11.3928(4)
_cell_length_c                   15.7757(6)
_cell_measurement_reflns_used    6601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.023
_cell_measurement_theta_min      3.055
_cell_volume                     1421.04(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and
<i>SHELXLE</i>  (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         2.611
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0602
_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^)+(0.1146P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                2862
_reflns_number_total             3911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5814sup1.cif
_cod_data_source_block           I
_cod_database_code               2241739
_cod_database_fobs_code          2241739
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              75996
_shelx_res_checksum              16057