Multistability in a family of DT‒TTF organic radical based compounds (DT‒TTF)4[M(L)2]3 (M = Au, Cu; L = pds, pdt, bdt)
Dias, João C.; Ribas, Xavi; Morgado, Jorge; Seiça, João; Lopes, Elsa B.; Santos, Isabel C.; Henriques, Rui T.; Almeida, Manuel; Wurst, Klaus; Foury-Leylekian, Pascale; Canadell, Enric; Vidal-Gancedo, José; Veciana, Jaume; Rovira, Concepció; Journal of Materials Chemistry 15 (2005) 3187–; doi:10.1039/b505724h

data_7203806
_publ_section_title
;
 Multistability in a family of DT--TTF organic radical based compounds
 (DT--TTF)4[M(L)2]3 (M = Au, Cu; L = pds, pdt, bdt)
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3187
_journal_paper_doi               10.1039/b505724h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C64 H28 Cu3 N12 S36'
_chemical_formula_weight         2309.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 99.166(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.5313(2)
_cell_length_b                   9.4923(4)
_cell_length_c                   26.3669(7)
_cell_measurement_reflns_used    34056
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      1.0
_cell_volume                     8038.1(4)
_computing_data_collection       KappaCCD
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- and omega-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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20764
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            plack
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         11754
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+11.8460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                9411
_reflns_number_total             11754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505724h.txt
_cod_data_source_block           4cor
_cod_original_cell_volume        8038.0(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7203806