A New Class of Mixed-Valence Systems with Orbitally Degenerate Organic Redox Centers. Examples Based on Hexa-Rhenium Molecular Prisms
Peter H. Dinolfo; Veaceslav Coropceanu; Jean-Luc Brédas; Joseph T. Hupp; Journal of the American Chemical Society 128 (2006) 12592–12593; doi:10.1021/ja0623764

data_4110930
_publ_section_title
;
 A New Class of Mixed-Valence Systems with Orbitally Degenerate Organic
 Redox Centers. Examples Based on Hexa-Rhenium Molecular Prisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12592
_journal_page_last               12593
_journal_paper_doi               10.1021/ja0623764
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C110 H90 N24 O25 Re6 S5'
_chemical_formula_weight         3425.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.604(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.325(6)
_cell_length_b                   23.191(5)
_cell_length_c                   21.748(4)
_cell_measurement_temperature    153
_cell_volume                     12347(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56344
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    6.022
_exptl_absorpt_correction_T_max  0.78716
_exptl_absorpt_correction_T_min  0.28313
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       needle
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.045
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         14589
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+84.5933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                10195
_reflns_number_total             14589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0623764si20060406_091335.cif
_cod_data_source_block           prism1
_cod_original_cell_volume        12346(4)
_cod_database_code               4110930