(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_4111867
_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_sum            'C60 H22 N12 O6 Re6 S36 Se8'
_chemical_formula_weight         3909.94
_chemical_name_common            '(EDT-TTF-CONH2)6 (RE6Se8(CN)6)'
_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                91.286(13)
_cell_angle_beta                 118.886(11)
_cell_angle_gamma                118.210(11)
_cell_formula_units_Z            1
_cell_length_a                   14.7776(16)
_cell_length_b                   14.7849(15)
_cell_length_c                   15.1131(17)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.6
_cell_volume                     2409.4(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      100(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.1641
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23256
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    11.362
_exptl_absorpt_correction_T_max  0.3150
_exptl_absorpt_correction_T_min  0.1466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_description       prism
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.2310
_exptl_crystal_size_mid          0.1924
_exptl_crystal_size_min          0.1156
_refine_diff_density_max         15.788
_refine_diff_density_min         -5.659
_refine_diff_density_rms         0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0951
_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^)+(0.1823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                5230
_reflns_number_total             8577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0523385si20050411_110158_1.cif
_cod_data_source_block           propre
_cod_original_cell_volume        2409.4(4)
_cod_database_code               4111867