<i>N</i>^1^,<i>N</i>^4^,3,6-Tetramethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
Sun, Na-Bo; Rao, Guo-Wu; Shen, Qun; Acta Crystallographica Section E 68 (2012) o1841–o1842; doi:10.1107/S1600536812022519

data_2235150
_publ_section_title
;
 <i>N</i>^1^,<i>N</i>^4^,3,6-Tetramethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
;
_journal_coeditor_code           LH5475
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1841
_journal_page_last               o1842
_journal_paper_doi               10.1107/S1600536812022519
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H14 N6 O2'
_chemical_formula_moiety         'C8 H14 N6 O2'
_chemical_formula_sum            'C8 H14 N6 O2'
_chemical_formula_weight         226.25
_chemical_name_systematic
;
<i>N</i>^1^,<i>N</i>^4^,3,6-Tetramethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
;
_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                118.386(2)
_cell_angle_beta                 101.701(3)
_cell_angle_gamma                99.494(3)
_cell_formula_units_Z            4
_cell_length_a                   9.0002(17)
_cell_length_b                   12.045(2)
_cell_length_c                   12.357(2)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.964
_cell_measurement_theta_min      2.426
_cell_volume                     1099.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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 0.984
_diffrn_measurement_device_type  'Bruker SMART 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5571
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0511P)^2^+0.2386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3178
_reflns_number_total             3809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5475.cif
_cod_data_source_block           I
_cod_original_cell_volume        1099.6(4)
_cod_database_code               2235150
_cod_database_fobs_code          2235150