Crystal structure of the charge-transfer complex 2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide–pyrazine-2,3,5,6-tetracarbonitrile (2/1)
Beck, Johannes; Daniels, Jörg; Krieger-Beck, Petra; Dittmann, Gertrud; de Oliveira, Adriano Bof; Acta Crystallographica Section E 70 (2014) o1090–o1091; doi:10.1107/S1600536814019795

data_2239962
_publ_section_title
;
 Crystal structure of the charge-transfer complex
 2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide--pyrazine-2,3,5,6-tetracarbonitrile
 (2/1)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1090
_journal_page_last               o1091
_journal_paper_doi               10.1107/S1600536814019795
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C11 H13 N3 S1, C8 N6'
_chemical_formula_moiety         '2(C11 H13 N3 S1), C8 N6'
_chemical_formula_sum            'C30 H26 N12 S2'
_chemical_formula_weight         618.74
_chemical_name_common
'Tetralon-thiosemicarbazon/0.5 Tetracyanopyrazin'
_chemical_name_systematic
;
2-(1,2,3,4-Tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide--\
pyrazine-2,3,5,6-tetracarbonitrile (2/1)
;
_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                86.659(3)
_cell_angle_beta                 78.751(2)
_cell_angle_gamma                73.893(3)
_cell_formula_units_Z            1
_cell_length_a                   6.1363(4)
_cell_length_b                   8.2574(3)
_cell_length_c                   15.3303(9)
_cell_measurement_reflns_used    15334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     731.95(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10255
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0321P)^2^+0.1427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                1775
_reflns_number_total             2601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7278sup1.cif
_cod_data_source_block           I
_cod_database_code               2239962
_cod_database_fobs_code          2239962