<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_2015684
_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            trans-(1,10-decamethylenedithio)TTF
_chemical_name_systematic
2,6-bis(2-cyanoethylsulfanyl)-3,7-(1,10-decamethylenedithio)tetrathiafulvalene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.576(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8916(4)
_cell_length_b                   26.1798(16)
_cell_length_c                   12.9931(8)
_cell_measurement_reflns_used    7137
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.74
_cell_volume                     2638.8(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.930
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63502
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0336P)^2^+1.4311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                3807
_reflns_number_total             5891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3047.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015684
_cod_database_fobs_code          2015684