2-(1,3-Dithiolan-2-ylidene)-5-(1,3-dithian-2-ylidene)- 1,3,4,6-tetrathiapentalene(DHDA-TTP), a hybrid of BDH-TTP and BDA-TTP, and its metallic cation-radical saltsElectronic supplementary information (ESI) available: selected crystallographic data. See http://www.rsc.org/suppdata/cc/b2/b200556p/
Yamada, Jun-ichi; Watanabe, Maki; Toita, Takashi; Akutsu, Hiroki; Nakatsuji, Shin′ichi; Nishikawa, Hiroyuki; Ikemoto, Isao; Kikuchi, Koichi; Chemical Communications  (2002) 1118–; doi:10.1039/b200556p

data_7111202
_publ_section_title
;
 2-(1,3-Dithiolan-2-ylidene)-5-(1,3-dithian-2-ylidene)-
 1,3,4,6-tetrathiapentalene(DHDA-TTP), a hybrid of BDH-TTP and BDA-TTP,
 and its metallic cation-radical saltsElectronic supplementary information
 (ESI) available: selected crystallographic data. See
 http://www.rsc.org/suppdata/cc/b2/b200556p/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1118
_journal_paper_doi               10.1039/b200556p
_journal_year                    2002
_chemical_formula_sum            'C22 H20 F6 P S16'
_chemical_formula_weight         942.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.29(3)
_cell_angle_beta                 108.71(5)
_cell_angle_gamma                91.28(4)
_cell_formula_units_Z            1
_cell_length_a                   7.930(6)
_cell_length_b                   17.548(5)
_cell_length_c                   6.456(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      13.0
_cell_volume                     844.2(8)
_computing_cell_refinement       'CAD4 Diffractometer Control'
_computing_data_collection       'CAD4 Diffractometer Control'
_computing_data_reduction        'teXsan for Windows'
_computing_publication_material  'teXsan for Windows'
_computing_structure_refinement  'teXsan for Windows'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ?w-2?q
_diffrn_orient_matrix_UB_11      0.03096
_diffrn_orient_matrix_UB_12      0.01227
_diffrn_orient_matrix_UB_13      0.16331
_diffrn_orient_matrix_UB_21      0.01402
_diffrn_orient_matrix_UB_22      0.05585
_diffrn_orient_matrix_UB_23      -0.01329
_diffrn_orient_matrix_UB_31      -0.12899
_diffrn_orient_matrix_UB_32      0.00539
_diffrn_orient_matrix_UB_33      -0.01769
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K?a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01244
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5304
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        -0.26
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             477.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.700
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[?s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                3313
_reflns_number_total             4896
_reflns_threshold_expression     I>3.00?s(I)
_cod_data_source_file            b200556psup1.cif
_cod_data_source_block           (DHDA-TTP)2PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        844.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22 H20 F6 P S16 '
_cod_database_code               7111202