2,3,4,5-Tetrakis[(2-hydroxyethyl)thio]tetrathiafulvalene tetrafluoroborate
Yao, Youxin; Zeng, Wenju; Zhang, Bin; Liu, Yunqi; Zhu, Daoben; Acta Crystallographica Section C 56 (2000) e90–e91; doi:10.1107/S0108270100001219

data_2010740
_publ_section_title
;
 2,3,4,5-Tetrakis[(2-hydroxyethyl)thio]tetrathiafulvalene
 tetrafluoroborate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e90
_journal_page_last               e91
_journal_paper_doi               10.1107/S0108270100001219
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C14 H20 O4 S8 1+, B1 F4 1-'
_chemical_formula_moiety         'C14 H20 O4 S8 1+, B1 F4 1-'
_chemical_formula_sum            'C14 H20 B F4 O4 S8'
_chemical_formula_weight         595.59
_chemical_name_systematic
;
4,5-bis[(2-hydroxyethyl)thio]-2-{4,5-bis[(2-hydroxyethyl)thio]-1,3-dithiol-2-
ylidene}-1,3-dithiole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.333(3)
_cell_angle_beta                 85.678(4)
_cell_angle_gamma                73.601(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7070(5)
_cell_length_b                   11.5750(6)
_cell_length_c                   11.5920(7)
_cell_measurement_reflns_used    3980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      .912
_cell_volume                     1183.58(12)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean .84
_diffrn_measured_fraction_theta_full .912
_diffrn_measured_fraction_theta_max .912
_diffrn_measurement_device_type  'MacScience DIP 2030K image-plate system'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0310
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3980
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    .806
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .804
_refine_diff_density_min         -.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0676P)^2^+1.9465P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .149
_reflns_number_gt                3623
_reflns_number_total             3980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0207.cif
_cod_data_source_block           I
_cod_original_cell_volume        1183.58(11)
_cod_database_code               2010740