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_4343626
_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_sum            'C28 H8 Co N4 S16'
_chemical_formula_weight         972.27
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                106.831(7)
_cell_angle_beta                 92.574(4)
_cell_angle_gamma                96.508(6)
_cell_formula_units_Z            1
_cell_length_a                   3.7551(5)
_cell_length_b                   15.204(4)
_cell_length_c                   15.711(3)
_cell_measurement_temperature    120(2)
_cell_volume                     850.2(3)
_computing_cell_refinement       'Bruker SAINT, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29520
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5905
_diffrn_reflns_theta_full        10.63
_diffrn_reflns_theta_max         10.63
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Sheldrick 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             487
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0000P)^2^+1.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                2940
_reflns_number_total             3065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01013_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4343624--4343626.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343626