Donor–acceptor complex of a new bis-TTF donor containing a pyridine diester spacer with TCNQ as the acceptor: a disappointing system
Kaboub, Lakhemici; Fabre, Jean-Marc; Vendier, Laure; Legros, Jean-Pierre; Acta Crystallographica Section C 66 (2010) o429–o432; doi:10.1107/S0108270110028155

data_2017755
_publ_section_title
;
 Donor--acceptor complex of a new bis-TTF donor containing a pyridine
 diester spacer with TCNQ as the acceptor: a disappointing system
;
_journal_coeditor_code           GT3021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o429
_journal_page_last               o432
_journal_paper_doi               10.1107/S0108270110028155
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2 C33 H33 N O4 S12 , C12 H4 N4 , 2 C H2 Cl2'
_chemical_formula_moiety         '2 C33 H33 N O4 S12 , C12 H4 N4 , 2 C H2 Cl2'
_chemical_formula_sum            'C80 H74 Cl4 N6 O8 S24'
_chemical_formula_weight         2158.70
_chemical_name_common
;
bi-TTF(pyridine-bi-ester)-TCNQ
;
_chemical_name_systematic
;
bis{2-[(6,7-tetramethylene-3-methylsulfanyltetrathiafulvalen-2-
yl)sulfanyl]ethyl} pyridine-2,6-dicarboxylate--tetracyanoquinodimethane--
dichloromethane (2/1/2)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                71.165(12)
_cell_angle_beta                 84.364(11)
_cell_angle_gamma                71.257(12)
_cell_formula_units_Z            1
_cell_length_a                   11.3220(15)
_cell_length_b                   12.9538(16)
_cell_length_c                   17.659(2)
_cell_measurement_reflns_used    7543
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.83
_cell_volume                     2321.2(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), CAMERON (Watkin <i>et al.</i>,
1993) and
ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with a CCD detector'
_diffrn_measurement_method       \f/\w
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15734
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.7369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.911
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0894P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                5879
_reflns_number_total             8164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gt3021.cif
_cod_data_source_block           I
_cod_database_code               2017755
_cod_database_fobs_code          2017755