5,5',6,6'-Tetramethyl-3,3'-bi-1,2,4-triazine
Wolińska, Ewa; Karczmarzyk, Zbigniew; Rykowski, Andrzej; Wysocki, Waldemar; Acta Crystallographica Section E 67 (2011) o1613–; doi:10.1107/S1600536811020691

data_2230640
_publ_section_title
;
 5,5',6,6'-Tetramethyl-3,3'-bi-1,2,4-triazine
;
_journal_coeditor_code           FY2014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1613
_journal_paper_doi               10.1107/S1600536811020691
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H12 N6'
_chemical_formula_moiety         'C10 H12 N6'
_chemical_formula_sum            'C10 H12 N6'
_chemical_formula_weight         216.26
_chemical_melting_point_gt       441
_chemical_melting_point_lt       442
_chemical_name_common
;
5,5',6,6'-Tetramethyl-3,3'-bi-1,2,4-triazine
;
_chemical_name_systematic
;
3-(5,6-dimethyl-1,2,4-triazin-3-yl)-5,6-dimethyl-1,2,4-triazine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1167(7)
_cell_length_b                   10.6662(12)
_cell_length_c                   12.7127(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      11.5
_cell_volume                     1100.59(18)
_computing_cell_refinement       'KM4B8 (Ga\/ldecki <i>et al.</i>, 1996)'
_computing_data_collection       'KM4B8 (Ga\/ldecki <i>et al.</i>, 1996)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki <i>et al.</i>, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1637
_diffrn_reflns_theta_full        80.24
_diffrn_reflns_theta_max         80.24
_diffrn_reflns_theta_min         6.97
_diffrn_standards_decay_%        1.25
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.236
_refine_ls_extinction_coef       0.032(7)
_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   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0641
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.2720
_reflns_number_gt                910
_reflns_number_total             1205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2014.cif
_cod_data_source_block           I
_cod_database_code               2230640
_cod_database_fobs_code          2230640