6,7-Bis(methylsulfanyl)-2,3-[(3,6,9-trioxaundecane-1,11-diyl)bis(sulfanediylmethylene)]-1,4,5,8-tetrathiafulvalene
Hou, Rui-Bin; Li, Bao; Yin, Bing-Zhu; Wu, Li-Xin; Acta Crystallographica Section E 66 (2010) o1044–; doi:10.1107/S160053681001192X

data_2225815
_publ_section_title
;
 6,7-Bis(methylsulfanyl)-2,3-[(3,6,9-trioxaundecane-1,11-diyl)bis(sulfanediylmethylene)]-1,4,5,8-tetrathiafulvalene
;
_journal_coeditor_code           CV2706
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1044
_journal_paper_doi               10.1107/S160053681001192X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H26 O3 S8'
_chemical_formula_moiety         'C18 H26 O3 S8'
_chemical_formula_sum            'C18 H26 O3 S8'
_chemical_formula_weight         546.87
_chemical_name_systematic
;
6,7-Bis(methylsulfanyl)-2,3-[(3,6,9-trioxaundecane-1,11-
diyl)bis(sulfanediylmethylene)]-1,4,5,8-tetrathiafulvalene
;
_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
_cell_angle_alpha                98.37(2)
_cell_angle_beta                 112.112(18)
_cell_angle_gamma                103.94(2)
_cell_formula_units_Z            2
_cell_length_a                   9.715(5)
_cell_length_b                   11.585(7)
_cell_length_c                   12.548(5)
_cell_measurement_reflns_used    8201
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.09
_cell_volume                     1225.2(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.6546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                4519
_reflns_number_total             5535
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2706.cif
_cod_data_source_block           I
_cod_original_cell_volume        1225.3(11)
_cod_database_code               2225815
_cod_database_fobs_code          2225815