2-Amino-4,6-dimethylpyrimidin-1-ium 2,3,5-triiodobenzoate 2,3,5-triiodobenzoic acid monosolvate
Malathy, Sevaiyan; Muthiah, Packianathan Thomas; Acta Crystallographica Section E 67 (2011) o3241–o3242; doi:10.1107/S160053681104534X

data_2232753
_publ_section_title
;
 2-Amino-4,6-dimethylpyrimidin-1-ium 2,3,5-triiodobenzoate
 2,3,5-triiodobenzoic acid monosolvate
;
_journal_coeditor_code           HG5115
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3241
_journal_page_last               o3242
_journal_paper_doi               10.1107/S160053681104534X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H10 N3 +, C7 H2 I3 O2 -, C7 H3 I3 O2'
_chemical_formula_moiety         'C6 H10 N3 +, C7 H3 I3 O2 -, C7 H2 I3 O2'
_chemical_formula_sum            'C20 H15 I6 N3 O4'
_chemical_formula_weight         1122.75
_chemical_name_systematic
;
2-Amino-4,6-dimethylpyrimidin-1-ium 2,3,5-triiodobenzoate 2,3,5-triiodobenzoic
acid monosolvate
;
_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                 90.3660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4654(2)
_cell_length_b                   9.6683(2)
_cell_length_c                   31.1553(5)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.20
_cell_volume                     2851.10(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009) and POV-RAY (Cason, 2004)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            34656
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.567
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.159
_refine_diff_density_min         -2.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+21.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                6369
_reflns_number_total             9270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5115.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232753
_cod_database_fobs_code          2232753