Structure and electrostatic properties of the pyrimethamine–3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters
Faroque, Muhammad Umer; Noureen, Sajida; Mirza, Shafaat Hussain; Tahir, Muhammad Nawaz; Ahmed, Maqsood; Acta Crystallographica Section C 75 (2019) 46–53; doi:10.1107/S2053229618017060

data_2021421
_publ_contact_author
;
Dr. Maqsood Ahmed
;
_publ_section_title
;
 Structure and electrostatic properties of the
 pyrimethamine--3,5-dihydroxybenzoic acid cocrystal in water solvent
 studied using transferred electron-density parameters
;
_journal_coeditor_code           YP3171
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              46
_journal_page_last               53
_journal_paper_doi               10.1107/S2053229618017060
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C12 H14 Cl N4 +, C7 H5 O4 -, 0.5(H2 O1)'
_chemical_formula_moiety         'C12 H14 Cl N4 +, C7 H5 O4 -, 0.5(H2 O1)'
_chemical_formula_sum            'C19 H20 Cl N4 O4.5'
_chemical_formula_weight         411.821
_chemical_name_systematic
;
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium
3,5-dihydroxybenzoate hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.
_cell_angle_beta                 100.123(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   14.9367(7)
_cell_length_b                   15.7910(7)
_cell_length_c                   33.58960(10)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    297
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.89
_cell_volume                     7799.3(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and <i>MoPro</i>
(Jelsch <i>et al.</i>, 2005)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD detector
;
_diffrn_measurement_method       'omega and phi 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  0.044
_diffrn_reflns_av_sigmaI/netI    0.03552
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46169
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w =1/[\s^2^(Fo^2^)+(0.056P)^2^+5.17P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5812
_reflns_number_total             7995
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            yp3171sup1.cif
_cod_data_source_block           ELMAM2_MoPro
_cod_depositor_comments
;
Adding full bibliography for 2021421--2021423.cif.

2019-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     '2(C12 H14 Cl N4 +), 2(C7 H5 O4 -), H2 O1'
_cod_original_formula_iupac      '2C12 H14 Cl N4 +, 2C7 H5 O4 -, H2 O1'
_cod_original_formula_sum        'C38 H40 Cl2 N8 O9'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     823.643
_cod_database_code               2021421
_cod_database_fobs_code          2021421