Hydrogen-bonding patterns in pyrimethaminium 3,5-dinitrobenzoate
Annamalai Subashini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 63 (2007) o3775–o3775; doi:10.1107/S1600536807038342

data_2215217
_publ_section_title
;
 Hydrogen-bonding patterns in pyrimethaminium 3,5-dinitrobenzoate
;
_journal_coeditor_code           LW2025
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3775
_journal_page_last               o3775
_journal_paper_doi               10.1107/S1600536807038342
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H14 Cl N4 + , C7 H3 N2 O6 -'
_chemical_formula_moiety         'C12 H14 Cl N4 + , C7 H3 N2 O6 -'
_chemical_formula_structural     'C12 H14 Cl N4 + , C7 H3 N2 O6 -'
_chemical_formula_sum            'C19 H17 Cl N6 O6'
_chemical_formula_weight         460.84
_chemical_name_common            'pyrimethaminium 3,5-dinitrobenzoate'
_chemical_name_systematic
;
2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3,5-dinitrobenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.034(2)
_cell_length_b                   7.099(2)
_cell_length_c                   22.468(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.2
_cell_measurement_theta_min      3.4
_cell_volume                     2062.9(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens AED single-crystal'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4017
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        70.18
_diffrn_reflns_theta_max         70.18
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.239
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0787P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                2350
_reflns_number_total             3922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215217
_cod_database_fobs_code          2215217