Dithiophene-TTF Salts; New Ladder Structures and Spin-Ladder Behavior.
Silva, Rafaela A. L.; Santos, Isabel C.; Wright, Jonathan; Coutinho, Joana T.; Pereira, Laura C. J.; Lopes, Elsa B.; Rabaça, Sandra; Vidal-Gancedo, José; Rovira, Concepció; Almeida, Manuel; Belo, Dulce; Inorganic chemistry 54 (2015) 7000–7006; doi:10.1021/acs.inorgchem.5b01013

data_4343625
_publ_section_title
;
 Dithiophene-TTF Salts; New Ladder Structures and Spin-Ladder Behavior.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7000
_journal_page_last               7006
_journal_paper_doi               10.1021/acs.inorgchem.5b01013
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '2(C10 H4 S6), C8 Au N4 S4'
_chemical_formula_sum            'C28 H8 Au N4 S16'
_chemical_formula_weight         1110.31
_chemical_name_systematic
;
 ?
;
_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                 100.208(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1678(9)
_cell_length_b                   3.8756(2)
_cell_length_c                   26.0522(11)
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.64
_cell_volume                     1705.96(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10363
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.1760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2342
_reflns_number_total             2972
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b01013_si_001.cif
_cod_data_source_block           isoaua
_cod_depositor_comments
'Adding full bibliography for 4343624--4343626.cif.'
_cod_original_cell_volume        1705.96(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4343625