2-[2,6-Bis(pyrazin-2-yl)pyridin-4-yl]benzoic acid
Shuai, Ying; Wang, Xiang-Yang; Dai, Jing-Wei; Wu, Jian-Zhong; Acta Crystallographica Section E 70 (2014) o577–o578; doi:10.1107/S1600536814008496

data_2239355
_publ_section_title
;
 2-[2,6-Bis(pyrazin-2-yl)pyridin-4-yl]benzoic acid
;
_journal_coeditor_code           MW2121
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o577
_journal_page_last               o578
_journal_paper_doi               10.1107/S1600536814008496
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H13 N5 O2'
_chemical_formula_moiety         'C20 H13 N5 O2'
_chemical_formula_sum            'C20 H13 N5 O2'
_chemical_formula_weight         355.35
_chemical_name_systematic
;
2-[2,6-Bis(pyrazin-2-yl)pyridin-4-yl]benzoic acid
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.345(2)
_cell_angle_beta                 99.266(2)
_cell_angle_gamma                102.513(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0253(9)
_cell_length_b                   10.9070(14)
_cell_length_c                   11.3218(14)
_cell_measurement_reflns_used    753
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      3.17
_cell_volume                     818.17(18)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4395
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                1732
_reflns_number_total             2998
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2121sup1.cif
_cod_data_source_block           I
_cod_database_code               2239355
_cod_database_fobs_code          2239355
_shelx_hkl_checksum              83084
_shelx_res_checksum              53557