5,6-Bis(pyridin-2-yl)-2,3-dihydropyrazine
Posel, Maciej; Stoeckli-Evans, Helen; IUCrData 1 (2016) x161467–; doi:10.1107/S241431461601467X

data_1544190
_publ_section_title
;
 5,6-Bis(pyridin-2-yl)-2,3-dihydropyrazine
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161467
_journal_paper_doi               10.1107/S241431461601467X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H12 N4'
_chemical_formula_moiety         'C14 H12 N4'
_chemical_formula_sum            'C14 H12 N4'
_chemical_formula_weight         236.28
_chemical_name_systematic
;
5,6-Bis(pyridin-2-yl)-2,3-dihydropyrazine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 91.112(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3989(16)
_cell_length_b                   9.6247(10)
_cell_length_c                   17.483(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      14.0
_cell_volume                     1244.8(3)
_computing_cell_refinement
;
STADI4 Software (Stoe & Cie, 1997)
;
_computing_data_collection
;
STADI4 Software (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED Software (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Stoe--Siemens AED2 four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       -11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2191
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         24.979
_diffrn_reflns_theta_min         2.330
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.118
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1458
_reflns_number_total             2191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4009sup1.cif
_cod_data_source_block           I
_cod_database_code               1544190
_cod_database_fobs_code          1544190
_shelx_hkl_checksum              86921
_shelx_res_checksum              44648
_shelxl_version_number           2014/6