<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_2312154
_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          'C4 N4 Te, C8 H20 P +, Cl -'
_chemical_formula_moiety         'C4 N4 Te, C8 H20 P +, Cl -'
_chemical_formula_sum            'C12 H20 Cl N4 P Te'
_chemical_formula_weight         414.34
_chemical_name_systematic
;
1,2,5-Tellurodiazole-3,4-dicarbonitrile tetraethylphosphonium chloride
;
_space_group_crystal_system      triclinic
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_cell_length_c                   13.604(2)
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_cell_measurement_theta_max      30.53
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;
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)
;
_diffrn_ambient_temperature      213(2)
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20481
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.658
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.717
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.308
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.437
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0118P)^2^+3.3734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5740
_reflns_number_total             5948
_reflns_threshold_expression     'I > 2\s(I)'
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