(EDT-TTF-CONH2)6[Re6Se8(CN)6], a Metallic Kagome-Type Organic-Inorganic Hybrid Compound: Electronic Instability, Molecular Motion, and Charge Localization
Stéphane A. Baudron; Patrick Batail; Claude Coulon; Rodolphe Clérac; Enric Canadell; Vladimir Laukhin; Roberto Melzi; Pawel Wzietek; Denis Jérome; Pascale Auban-Senzier; Sylvain Ravy; Journal of the American Chemical Society 127 (2005) 11785–11797; doi:10.1021/ja0523385

data_4111868
_publ_contact_author
; Dr Patrick Batail 
  Laboratoire de Chimie, Ing\'enierie Mol\'eculaire et 
Mat\'eriaux d'Angers
  UMR 6200 CNRS-Universit\'e d'Angers,
  Bat. K, 2, Boulevard Lavoisier, Angers, France 
;
_publ_contact_author_email       patrick.batail@univ-angers.fr
_publ_contact_author_fax         '33 2 41 73 50 11'
_publ_contact_author_phone       '33 2 41 73 52 64'
_publ_section_title
;
 (EDT-TTF-CONH2)6[Re6Se8(CN)6], a Metallic Kagome-Type Organic-Inorganic
 Hybrid Compound: Electronic Instability, Molecular Motion, and Charge
 Localization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11785
_journal_page_last               11797
_journal_paper_doi               10.1021/ja0523385
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C6 N6 Re6 Se8, 6(C9 H3 N O S6)'
_chemical_formula_sum            'C60 H18 N12 O6 Re6 S36 Se8'
_chemical_formula_weight         3906.18
_chemical_name_common            '(EDT-TTF-CONH2)6 (RE6Se8(CN)6)'
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.465(17)
_cell_angle_beta                 61.465(17)
_cell_angle_gamma                61.465(17)
_cell_formula_units_Z            1
_cell_length_a                   15.0192(17)
_cell_length_b                   15.0192(17)
_cell_length_c                   15.0192(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2474.5(7)
_computing_cell_refinement       'SELECT, CELL  [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. = 1.5'
_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  0.05000
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            25296
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    11.064
_exptl_absorpt_correction_T_max  0.2720
_exptl_absorpt_correction_T_min  0.1893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_description       prism
_exptl_crystal_F_000             1807
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                2563
_reflns_number_total             3201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0523385si20050411_110158_2.cif
_cod_data_source_block           rhombo
_cod_original_cell_volume        2474.5(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4111868