Tetrathiafulvalene revisited
Batsanov, Andrei S.; Acta Crystallographica Section C 62 (2006) o501–o504; doi:10.1107/S0108270106022554

data_2015486
_publ_section_title
;
 Tetrathiafulvalene revisited
;
_journal_coeditor_code           GA3012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o501
_journal_page_last               o504
_journal_paper_doi               10.1107/S0108270106022554
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C6 H4 S4'
_chemical_formula_sum            'C6 H4 S4'
_chemical_formula_weight         204.33
_chemical_name_common            tetrathiafulvalene
_chemical_name_systematic
;
 2,2'-bis(1,3-dithiole), low-temparature (\g) phase
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.625(3)
_cell_length_b                   3.9090(10)
_cell_length_c                   13.812(3)
_cell_measurement_reflns_used    426
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      10.4
_cell_volume                     775.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8696
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.7779
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'(XPREP in SHELXTL; Bruker, 2001), R~int~ = 0.036 before correction'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.230
_refine_ls_extinction_coef       0.0307(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0245P)^2^+0.4237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1842
_reflns_number_total             2064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3012.cif
_cod_data_source_block           I_90
_cod_original_cell_volume        775.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015486
_cod_database_fobs_code          2015486