Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl sulfoxide monosolvate
Yamuna, Thammarse S.; Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H.S.; Acta Crystallographica Section E 70 (2014) o683–o684; doi:10.1107/S1600536814010411

data_2239576
_publ_section_title
;
 Pyrimethaminium 2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate dimethyl
 sulfoxide monosolvate
;
_journal_coeditor_code           HB7223
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o683
_journal_page_last               o684
_journal_paper_doi               10.1107/S1600536814010411
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H14 Cl N4 +, C14 H8 F3 O2 S -, C2 H6 O S'
_chemical_formula_moiety         'C12 H14 Cl N4 +, C14 H8 F3 O2 S -, C2 H6 O S'
_chemical_formula_sum            'C28 H28 Cl F3 N4 O3 S2'
_chemical_formula_weight         625.11
_chemical_name_common
;
Pyrimethaminium  2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate
dimethyl sulfoxide monosolvate
;
_chemical_name_systematic
;
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium
2-{[4-(trifluoromethyl)phenyl]sulfanyl}benzoate
dimethyl sulfoxide monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.014(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7422(3)
_cell_length_b                   22.2773(3)
_cell_length_c                   11.1761(3)
_cell_measurement_reflns_used    8424
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5350
_cell_measurement_theta_min      3.9790
_cell_volume                     2897.88(13)
_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  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19462
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.383
_diffrn_reflns_theta_min         3.798
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.407
_refine_ls_extinction_coef       0.00062(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0872P)^2^+1.2456P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                4889
_reflns_number_total             5571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7223sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2897.88(12)
_cod_database_code               2239576
_cod_database_fobs_code          2239576
_shelx_hkl_checksum              13601
_shelx_res_checksum              48948