Interesting transport and magnetic properties in a new family of molecular materials based on the organic donor BET-TTF and the perrhenate anionElectronic supplementary information (ESI) available: overlap modes of the radical cations of 1‒3. See http://www.rsc.org/suppdata/jm/b1/b106070h/
Khasanov, Salavat S.; Pérez-Benítez, Aarón; Narymbetov, Bakhyt Zh.; Zorina, Leokadiya V.; Shibaeva, Rimma P.; Singleton, John; Klehe, Anne-Katrin; Laukhin, Vladimir N.; Vidal-Gancedo, José; Veciana, Jaume; Canadell, Enric; Rovira, Concepció; Journal of Materials Chemistry 12 (2002) 432–; doi:10.1039/b106070h

data_7204210
_publ_section_title
;
 Interesting transport and magnetic properties in a new family of
 molecular materials based on the organic donor BET-TTF and the
 perrhenate anionElectronic supplementary information (ESI) available:
 overlap modes of the radical cations of 1--3. See
 http://www.rsc.org/suppdata/jm/b1/b106070h/
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              432
_journal_paper_doi               10.1039/b106070h
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C98 H88 O18 Re4 S54'
_chemical_formula_weight         4029.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                120.96(2)
_cell_angle_beta                 89.76(3)
_cell_angle_gamma                91.88(3)
_cell_formula_units_Z            1
_cell_length_a                   10.993(3)
_cell_length_b                   19.292(4)
_cell_length_c                   17.713(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3219.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.320
_diffrn_measured_fraction_theta_max 0.320
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3528
_diffrn_reflns_theta_full        23.98
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.687
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rulers
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.152
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+3.0044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                3173
_reflns_number_total             3230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106070h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+3.0044P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+3.0044P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3219.2(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204210