<sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals.
Nag, Tamali; Ovens, Jeffrey S.; Bryce, David L.; Acta crystallographica. Section C, Structural chemistry 78 (2022) 517–523; doi:10.1107/S2053229622008518

data_2312155
_publ_section_title
;
 <sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray
 diffraction structural study of chalcogen-bonded
 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals.
;
_journal_coeditor_code           BS3001
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              517
_journal_page_last               523
_journal_paper_doi               10.1107/S2053229622008518
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '2C4 N4 Se, C6 H6 O2'
_chemical_formula_moiety         '2(C4 N4 Se), C6 H6 O2'
_chemical_formula_sum            'C14 H6 N8 O2 Se2'
_chemical_formula_weight         476.19
_chemical_name_systematic
;
1,2,5-Selenodiazole-3,4-dicarbonitrile--hydroquinone (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
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_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX3 (Bruker, 2010)
;
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;
SAINT (Bruker, 2010)
;
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;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXT2014 (Sheldrick, 2015a)
;
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_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \phi scans'
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.090
_diffrn_reflns_theta_min         2.237
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.4777
_exptl_absorpt_correction_type   multi-scan
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;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.55
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_refine_diff_density_min         -0.545
_refine_ls_abs_structure_details none
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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;
SHELXL2018 (Sheldrick, 2015b)
;
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_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                3289
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_reflns_threshold_expression     'I > 2\s(I)'
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