2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-acetamidobenzoate
Natarajan, Sampath; Mathews, Rita; Acta Crystallographica Section E 67 (2011) o2357–o2358; doi:10.1107/S1600536811032570

data_2231634
_publ_section_title
;
 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium
 2-acetamidobenzoate
;
_journal_coeditor_code           NG5209
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2357
_journal_page_last               o2358
_journal_paper_doi               10.1107/S1600536811032570
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H14 Cl N4 +, C9 H8 N O3 -'
_chemical_formula_moiety         'C12 H14 Cl N4, C9 H8 N O3'
_chemical_formula_sum            'C21 H22 Cl N5 O3'
_chemical_formula_weight         427.89
_chemical_name_systematic
;
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-acetamidobenzoate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.400(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.226(4)
_cell_length_b                   9.0666(16)
_cell_length_c                   20.688(4)
_cell_measurement_reflns_used    14400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.76
_cell_volume                     4342.5(13)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SMART (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14400
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0590P)^2^+2.2497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3079
_reflns_number_total             3937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2231634
_cod_database_fobs_code          2231634