2,3-Bis(2-cyanoethylsulfanyl)-6,7-tetramethylenetetrathiafulvalene
Legros, Jean-Pierre; Fabre, Jean-Marc; Kaboub, Lakhemici; Acta Crystallographica Section E 63 (2007) o3572–o3572; doi:10.1107/S1600536807034873

data_2214573
_publ_section_title
;
 2,3-Bis(2-cyanoethylsulfanyl)-6,7-tetramethylenetetrathiafulvalene
;
_journal_coeditor_code           CF2117
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3572
_journal_page_last               o3572
_journal_paper_doi               10.1107/S1600536807034873
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H16 N2 S6'
_chemical_formula_moiety         'C16 H16 N2 S6'
_chemical_formula_sum            'C16 H16 N2 S6'
_chemical_formula_weight         428.67
_chemical_melting_point          424
_chemical_name_common
;
 CETTM-TTF
;
_chemical_name_systematic
;
2,3-Bis(2-cyanoethylsulfanyl)-6,7-tetramethylenetetrathiafulvalene
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.4738(14)
_cell_length_b                   8.8963(4)
_cell_length_c                   6.9150(3)
_cell_measurement_reflns_used    6238
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.10
_cell_measurement_theta_min      3.04
_cell_volume                     1874.68(15)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
<i>ORTEPIII</i> (Burnett & Johnson, 1996), <i>CAMERON</i>
(Watkin <i>et al.</i>, 1993) and <i>ORTEP-3</i> (Farrugia,
1997)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with CCD detector
;
_diffrn_measurement_method       \f--\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19080
_diffrn_reflns_theta_full        32.10
_diffrn_reflns_theta_max         32.10
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[using a multifaceted crystal model based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details 'Flack (1983), with 2592 Friedel pairs'
_refine_ls_abs_structure_Flack   0.28(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                5344
_reflns_number_total             6122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2117.cif
_cod_data_source_block           I
_cod_database_code               2214573
_cod_database_fobs_code          2214573