[1,4]Ditellurino[2,3-<i>b</i>:5,6-<i>b</i>']dipyrazine
Franklin, Donna; Lee, Aundrea; Fronczek, Frank R.; Junk, Thomas; IUCrData 7 (2022) x220622–; doi:10.1107/S2414314622006228

data_1567183
_publ_section_title
;
 [1,4]Ditellurino[2,3-<i>b</i>:5,6-<i>b</i>']dipyrazine
;
_journal_coeditor_code           HB4407
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x220622
_journal_paper_doi               10.1107/S2414314622006228
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C8 H4 N4 Te2'
_chemical_formula_moiety         'C8 H4 N4 Te2'
_chemical_formula_sum            'C8 H4 N4 Te2'
_chemical_formula_weight         411.35
_chemical_name_systematic
;
[1,4]Ditellurino[2,3-<i>b</i>:5,6-<i>b</i>']dipyrazine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                81.350(2)
_cell_angle_beta                 85.884(2)
_cell_angle_gamma                80.440(2)
_cell_formula_units_Z            6
_cell_length_a                   7.6531(8)
_cell_length_b                   11.7862(12)
_cell_length_c                   16.8371(18)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      2.81
_cell_volume                     1478.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            158610
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.466
_diffrn_reflns_theta_min         1.225
_exptl_absorpt_coefficient_mu    5.880
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.180
_refine_diff_density_min         -0.967
_refine_ls_extinction_coef       0.00036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         158610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0009P)^2^+1.6438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                145750
_reflns_number_total             158610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4407sup1.cif
_cod_data_source_block           I
_cod_database_code               1567183
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.453
_shelx_hkl_checksum              25614
_shelx_res_checksum              19942
_cod_database_fobs_code 1567183