<i>Cis</i>- and <i>trans</i>-bis(2-cyanoethylsulfanyl)(decane-1,10-diyldithio)tetrathiafulvalene
Nygaard, Sune; Flood, Amar H.; Jeppesen, Jan O.; Bond, Andrew D.; Acta Crystallographica Section C 62 (2006) o677–o680; doi:10.1107/S0108270106041114

data_2015683
_publ_section_title
;<i>Cis</i>- and
 <i>trans</i>-bis(2-cyanoethylsulfanyl)(decane-1,10-diyldithio)tetrathiafulvalene
;
_journal_coeditor_code           FA3047
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o677
_journal_page_last               o680
_journal_paper_doi               10.1107/S0108270106041114
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H28 N2 S8'
_chemical_formula_moiety         'C22 H28 N2 S8'
_chemical_formula_sum            'C22 H28 N2 S8'
_chemical_formula_weight         576.94
_chemical_name_common            cis-(1,10-decamethylenedithio)TTF
_chemical_name_systematic
2,7-Bis(2-cyanoethylsulfanyl)-3,6-(1,10-decamethylenedithio)tetrathiafulvalene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.753(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3573(8)
_cell_length_b                   18.296(3)
_cell_length_c                   27.041(5)
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      3.17
_cell_volume                     2650.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker--Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_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  0.1290
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28437
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                2471
_reflns_number_total             4935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015683
_cod_database_fobs_code          2015683