Hydrogen-bonding patterns in pyrimethaminium 3-chlorobenzoate
Periasamy Devi; Pakianathan Thomas Muthiah; Urszula Rychlewska; Agnieszka Plutecka; Acta Crystallographica Section E 62 (2006) o3704–o3706; doi:10.1107/S1600536806030315

data_2210439
_publ_section_title
;
 Hydrogen-bonding patterns in pyrimethaminium 3-chlorobenzoate
;
_journal_coeditor_code           XU2096
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3704
_journal_page_last               o3706
_journal_paper_doi               10.1107/S1600536806030315
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H14 Cl N4 +, C7 H4 Cl O2 -'
_chemical_formula_moiety         'C12 H14 Cl N4 +, C7 H4 Cl O2 -'
_chemical_formula_sum            'C19 H18 Cl2 N4 O2'
_chemical_formula_weight         405.27
_chemical_name_common            'pyrimethamine m-chlorobenzoate'
_chemical_name_systematic
;
2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-chlorobenzoate
;
_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                65.90(3)
_cell_angle_beta                 82.80(3)
_cell_angle_gamma                76.45(3)
_cell_formula_units_Z            2
_cell_length_a                   9.139(2)
_cell_length_b                   10.337(2)
_cell_length_c                   11.121(2)
_cell_measurement_reflns_used    2044
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      3.1
_cell_volume                     931.8(4)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 2003}'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_diffrn_measurement_method       \w
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7913
_diffrn_reflns_theta_full        26.1
_diffrn_reflns_theta_max         26.1
_diffrn_reflns_theta_min         3.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(CrysAlis RED; Clark & Reid, 1995; Oxford Diffraction, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.044
_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^)+(0.0619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                2359
_reflns_number_total             3616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2096.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210439
_cod_database_fobs_code          2210439