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_2021423
_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_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_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         411.84
_chemical_name_systematic
;
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium
3,5-dihydroxybenzoate hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_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                   33.5896(16)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.355
_cell_measurement_theta_min      1.892
_cell_volume                     7799.3(6)
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD detector
;
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            46169
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.892
_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 like'
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0561P)^2^+5.4602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                5812
_reflns_number_total             7995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3171sup1.cif
_cod_data_source_block           IAM_shelx
_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_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     823.68
_cod_database_code               2021423
_cod_database_fobs_code          2021423
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              43816
_shelx_res_checksum              94967