Structural study and electrical conductivity of salts based on functionalized TTF containing peripheral selenium atomsElectronic supplementary information (ESI) available: rotatable 3-D crystal structure diagrams and a table of selected torsion angles for Ic?e and (Ic)2?TCNQ. See http://www.rsc.org/suppdata/jm/b3/b308514g/
Kaboub, Lakhemici; Legros, Jean-Pierre; Donnadieu, Bruno; Gouasmia, Abdel-Krim; Boudiba, Louiza; Fabre, Jean-Marc; Journal of Materials Chemistry 14 (2004) 351–; doi:10.1039/b308514g

data_7204736
_publ_section_title
;
 Structural study and electrical conductivity of salts based on
 functionalized TTF containing peripheral selenium atomsElectronic
 supplementary information (ESI) available: rotatable 3-D crystal
 structure diagrams and a table of selected torsion angles for Ic?e and
 (Ic)2?TCNQ. See http://www.rsc.org/suppdata/jm/b3/b308514g/
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              351
_journal_paper_doi               10.1039/b308514g
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         'C19 H14 O2 S4'
_chemical_formula_sum            'C19 H14 O2 S4'
_chemical_formula_weight         402.54
_chemical_melting_point          161
_chemical_name_common            AcOPM-BTTF
_chemical_name_systematic
;
 4-(4-acetoxyphenyl)-5-methyl-4',5'benzotetrathiafulvalene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.64(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.013(1)
_cell_length_b                   9.462(1)
_cell_length_c                   13.355(1)
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.3
_cell_volume                     1786.7(3)
_computing_cell_refinement       'CrysAlis Oxford Instruments'
_computing_data_collection       'CrysAlis Oxford Instruments'
_computing_data_reduction        'CrysAlis Oxford Instruments'
_computing_molecular_graphics
;
ORTEP3 for Windows - L. J. Farrugia
J. Appl. Cryst., 1997, 30, 565
;
_computing_publication_material
;
WINGX - L. J. Farrugia
J. Appl. Cryst., 1999, 32, 837-838
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 1997)
SIR92 - A. Altomare, G. Cascarano, C. Giacovazzo, A. Guagliardi
J. Appl. Cryst., 1993, 26, 343-350
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur Oxford Instrument CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  X
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30356
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Xabs2 - Parkin S., Moezzi B., Hope H., 
J. Appl. Cryst. 1995, 28, 53-56
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_id                Ie
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+2.5879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3855
_reflns_number_total             4272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308514g.txt
_cod_data_source_block           AcOPM-BTTF
_cod_original_cell_volume        1786.8(2)
_cod_database_code               7204736