Benzene-1,3,5-tricarboxylic acid–5-(4-pyridyl)pyrimidine (1/1)
Jiang, Yan-Ke; Hou, Gui-Ge; Acta Crystallographica Section E 68 (2012) o6–; doi:10.1107/S1600536811051075

data_2233323
_publ_section_title
;
 Benzene-1,3,5-tricarboxylic acid--5-(4-pyridyl)pyrimidine (1/1)
;
_journal_coeditor_code           XU5398
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o6
_journal_paper_doi               10.1107/S1600536811051075
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H7 N3, C9 H6 O6'
_chemical_formula_moiety         'C9 H7 N3, C9 H6 O6'
_chemical_formula_sum            'C18 H13 N3 O6'
_chemical_formula_weight         367.31
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid--5-(4-pyridyl)pyrimidine (1/1)
;
_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                90.00
_cell_angle_beta                 98.325(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3532(19)
_cell_length_b                   14.865(3)
_cell_length_c                   13.066(3)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.678
_cell_measurement_theta_min      2.464
_cell_volume                     1605.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8278
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0605P)^2^+0.0652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                2142
_reflns_number_total             2967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5398.cif
_cod_data_source_block           I
_cod_original_cell_volume        1605.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233323
_cod_database_fobs_code          2233323