Hydrogen bonding in pyrimethamine hydrogen adipate
Periasamy Devi; Packianathan Thomas Muthiah; Tayur N. Guru Row; Vijay Thiruvenkatam; Acta Crystallographica Section E 63 (2007) o4065–o4066; doi:10.1107/S1600536807044364

data_2215377
_publ_section_title
;
 Hydrogen bonding in pyrimethamine hydrogen adipate
;
_journal_coeditor_code           BT2499
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4065
_journal_page_last               o4066
_journal_paper_doi               10.1107/S1600536807044364
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H14 Cl N4 +, C6 H9 O4 -'
_chemical_formula_moiety         'C12 H14 Cl N4 +, C6 H9 O4 -'
_chemical_formula_sum            'C18 H23 Cl N4 O4'
_chemical_formula_weight         394.85
_chemical_name_common            'pyrimethamine hydrogen adipate'
_chemical_name_systematic
;
2,4-diamino-5-(p-chlorophenyl)-6-ethylpyrimidinium hydrogen adipate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.38(2)
_cell_angle_beta                 71.06(2)
_cell_angle_gamma                71.20(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1540(10)
_cell_length_b                   11.420(2)
_cell_length_c                   12.238(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.8
_cell_volume                     1016.3(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w-scans
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9586
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.77
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.292
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_method     shelxl97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0761P)^2^+0.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                3265
_reflns_number_total             3988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2499.cif
_cod_data_source_block           I
_cod_original_cell_volume        1016(3)
_cod_database_code               2215377
_cod_database_fobs_code          2215377