Crystal structure of 3,6-bis(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine
Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin; Acta Crystallographica Section E 75 (2019) 86–88; doi:10.1107/S205698901801753X

data_2242791
_publ_section_title
;
 Crystal structure of 3,6-bis(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine
;
_journal_coeditor_code           FF2157
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              86
_journal_page_last               88
_journal_paper_doi               10.1107/S205698901801753X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C12 H10 N6'
_chemical_formula_moiety         'C12 H10 N6'
_chemical_formula_sum            'C12 H10 N6'
_chemical_formula_weight         238.26
_chemical_name_systematic
;
3,6-Bis(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.281(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.46030(10)
_cell_length_b                   12.7845(3)
_cell_length_c                   15.6474(4)
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3820
_cell_measurement_theta_min      4.4530
_cell_volume                     1083.49(4)
_computing_cell_refinement
;
CrysAlisPRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4052
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8686
_diffrn_reflns_theta_full        68.479
_diffrn_reflns_theta_max         68.479
_diffrn_reflns_theta_min         4.481
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0510P)^2^+0.2596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                1767
_reflns_number_total             2004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff2157sup1.cif
_cod_data_source_block           I
_cod_database_code               2242791
_cod_database_fobs_code          2242791
_shelx_hkl_checksum              13057
_shelx_res_checksum              62869
_shelxl_version_number           .2013