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_4334233
_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 H42 N12 O6 Re6 S36 Se8.00'
_chemical_formula_sum            'C60 H42 N12 O6 Re6 S36 Se8'
_chemical_formula_weight         3930.17
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_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                61.0780(10)
_cell_angle_beta                 61.0780(10)
_cell_angle_gamma                61.0780(10)
_cell_formula_units_Z            1
_cell_length_a                   14.88190(10)
_cell_length_b                   14.88190(10)
_cell_length_c                   14.88190(10)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2387.12(4)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.754
_diffrn_measured_fraction_theta_max 0.586
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.67510
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            8643
_diffrn_reflns_theta_full        18.736
_diffrn_reflns_theta_max         24.981
_diffrn_reflns_theta_min         3.211
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.468
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_F_000             1831.932
_refine_diff_density_max         2.04
_refine_diff_density_min         -2.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9489
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000311
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ +*****P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1869
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1869
_reflns_limit_h_max              15
_reflns_limit_h_min              -6
_reflns_limit_k_max              15
_reflns_limit_k_min              -5
_reflns_limit_l_max              18
_reflns_limit_l_min              2
_reflns_number_gt                1550
_reflns_number_total             1917
_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   0.0755
_oxford_refine_ls_scale          0.2434(5)
_oxford_reflns_number_all        1891
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'edttf1 in R-3'
_cod_data_source_file            ic302790m_si_005.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      r_-3:r
_cod_original_formula_sum        'C60 H42 N12 O6 Re6 S36 Se8.00'
_cod_database_code               4334233