Robust Dirac-Cone Band Structure in the Molecular Kagome Compound (EDT-TTF-CONH2)6[Re6Se8(CN)6]
Sandra Carlsson; Leokadiya Zorina; David R. Allan; J. Paul Attfield; Enric Canadell; Patrick Batail; Inorganic Chemistry 52 (2013) 3326–3333; doi:10.1021/ic302790m

data_4334231
_publ_section_title
;
 Robust Dirac-Cone Band Structure in the Molecular Kagome Compound
 (EDT-TTF-CONH2)6[Re6Se8(CN)6]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3326
_journal_page_last               3333
_journal_paper_doi               10.1021/ic302790m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C60 H42 N12 O6 Re6 S36 Se8'
_chemical_formula_weight         3930.10
_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                61.301(7)
_cell_angle_beta                 60.393(6)
_cell_angle_gamma                61.833(5)
_cell_formula_units_Z            1
_cell_length_a                   14.7744(10)
_cell_length_b                   14.7807(11)
_cell_length_c                   15.2570(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2417.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.933
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71681
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    11.325
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_F_000             1832
_refine_diff_density_max         6.306
_refine_diff_density_min         -3.245
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         13171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+21.3586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                10134
_reflns_number_total             13171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302790m_si_003.cif
_cod_data_source_block           global
_cod_original_cell_volume        2417.5(3)
_cod_database_code               4334231