Supramolecular electroactive organogel and conducting nanofibers with C3-symmetrical architectures
Danila, Ion; Riobé, François; Puigmartí-Luis, Josep; Pérez del Pino, Ángel; Wallis, John D.; Amabilino, David B.; Avarvari, Narcis; Journal of Materials Chemistry 19 (2009) 4495–; doi:10.1039/b822884a

data_7200847
_publ_section_title
;
 Supramolecular electroactive organogel and conducting nanofibers with
 C3-symmetrical architectures
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4495
_journal_paper_doi               10.1039/b822884a
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C19 H14 N4 O S6', 'C H2 Cl2'
_chemical_formula_sum            'C20 H16 Cl2 N4 O S6'
_chemical_formula_weight         591.63
_chemical_name_common            EDT-TTF-CONH-Bypiridine-NH2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8333(9)
_cell_length_b                   5.1318(3)
_cell_length_c                   40.565(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.1
_cell_volume                     2458.7(3)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Rotation, Phi. incr. = 1.5'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            12385
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8708
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faceit, STOE'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+1.8021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                3406
_reflns_number_total             4470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822884a.txt
_cod_data_source_block           2a
_cod_original_cell_volume        2458.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7200847