2,3-[(3,6-Dioxaoctane-1,8-diyl)bis(sulfanediylmethylene)]-6,7-bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene
Hou, Rui-Bin; Li, Bao; Chen, Tie; Yin, Bing-Zhu; Wu, Li-Xin; Acta Crystallographica Section E 65 (2009) o2783–; doi:10.1107/S1600536809041804

data_2223832
_publ_section_title
2,3-[(3,6-Dioxaoctane-1,8-diyl)bis(sulfanediylmethylene)]-6,7-bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene
_journal_coeditor_code           HG2569
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2783
_journal_paper_doi               10.1107/S1600536809041804
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H22 O2 S8'
_chemical_formula_moiety         'C16 H22 O2 S8'
_chemical_formula_sum            'C16 H22 O2 S8'
_chemical_formula_weight         502.82
_chemical_name_systematic
;
2,3-[(3,6-Dioxaoctane-1,8-diyl)bis(sulfanediylmethylene)]-6,7-
bis(methylsulfanyl)-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                98.49(3)
_cell_angle_beta                 105.58(3)
_cell_angle_gamma                113.33(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1748(18)
_cell_length_b                   10.177(2)
_cell_length_c                   14.273(3)
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1129.1(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.3957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                3345
_reflns_number_total             3948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg2569.cif
_cod_data_source_block           I
_cod_original_cell_volume        1129.1(4)
_cod_database_code               2223832
_cod_database_fobs_code          2223832