Electrostatic properties of the pyrimethamine–2,4-dihydroxybenzoic acid cocrystal in methanol studied using transferred electron-density parameters
Faroque, Muhammad Umer; Noureen, Sajida; Ahmed, Maqsood; Tahir, Muhammad Nawaz; Acta Crystallographica Section C 74 (2018) 100–107; doi:10.1107/S2053229617017788

data_2020967
_publ_section_title
;
 Electrostatic properties of the pyrimethamine--2,4-dihydroxybenzoic acid
 cocrystal in methanol studied using transferred electron-density
 parameters
;
_journal_coeditor_code           LY3057
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              100
_journal_page_last               107
_journal_paper_doi               10.1107/S2053229617017788
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C12 H14 Cl N4 +, C7 H5 O4 -, C1 H4 O1'
_chemical_formula_moiety         'C12 H14 Cl N4 +, C7 H5 O4 -, C1 H4 O1'
_chemical_formula_sum            'C20 H23 Cl N4 O5'
_chemical_formula_weight         434.855
_chemical_name_systematic
;
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium
2,4-dihydroxybenzoate methanol monosolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v15.10   rev. 1113 '
_cell_angle_alpha                84.941(3)
_cell_angle_beta                 85.798(2)
_cell_angle_gamma                69.408(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0137(4)
_cell_length_b                   10.6080(6)
_cell_length_c                   11.8132(6)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.73
_cell_volume                     1052.18(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and MoProViewer (Guillot,
2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
MoPro (Jelsch <i>et al.</i>, 2005)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD detector'
_diffrn_measurement_method       '\w and \f scan'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.02287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18806
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       'Rod like'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1/[\s^2^(Fo^2^)+(0.01P)^2^+0.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                3920
_reflns_number_total             5192
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ly3057sup1.cif
_cod_data_source_block           I
_cod_database_code               2020967
_cod_database_fobs_code          2020967
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.941