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_4334234
_publ_contact_author_address
; 
 CSEC and School of Chemistry, University of Edinburgh, King`s Buildings,
 West Mains Road, Edinburgh, UK EH9 3JJ. 
;
_publ_contact_author_email       j.p.attfield@ed.ac.uk
_publ_contact_author_fax         '+44 131 651 7049'
_publ_contact_author_name        'J.P. Attfield'
_publ_contact_author_phone       '+44 131 651 7229'
_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_moiety         'C60 H30 N12 O6 Re6 S36 Se8'
_chemical_formula_sum            'C60 H30 N12 O6 Re6 S36 Se8'
_chemical_formula_weight         3918.23
_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
_audit_creation_date             12-09-17
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90.811(11)
_cell_angle_beta                 119.154(10)
_cell_angle_gamma                118.971(6)
_cell_formula_units_Z            1
_cell_length_a                   14.6062(11)
_cell_length_b                   14.6228(11)
_cell_length_c                   14.7892(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2280.4(6)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.305
_diffrn_measured_fraction_theta_max 0.249
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.67510
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9360
_diffrn_reflns_theta_full        25.138
_diffrn_reflns_theta_max         28.566
_diffrn_reflns_theta_min         2.732
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.005
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.853
_exptl_crystal_F_000             1820
_refine_diff_density_max         5.19
_refine_diff_density_min         -3.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         1277
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.1280
_refine_ls_shift/su_max          0.021973
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 4.75 0.123 2.96 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2130
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1432
_reflns_limit_h_max              11
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1277
_reflns_number_total             2890
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1280
_oxford_refine_ls_scale          0.1749(14)
_oxford_reflns_number_all        2879
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'edttf1 in R-3'
_cod_data_source_file            ic302790m_si_006.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4334234