Pentalene Complexes of Group 7 Metal Carbonyls: An Organometallic Mixed-Valence System with Very Large Metal-Metal Electronic Coupling
Simon C. Jones; Tony Hascall; Stephen Barlow; Dermot O'Hare; Journal of the American Chemical Society 124 (2002) 11610–11611; doi:10.1021/ja027705g

data_4115181
_publ_section_title
;
 Pentalene Complexes of Group 7 Metal Carbonyls: An Organometallic
 Mixed-Valence System with Very Large Metal-Metal Electronic Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11610
_journal_page_last               11611
_journal_paper_doi               10.1021/ja027705g
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H6 O6 Re2'
_chemical_formula_structural     'C14 H6 O6 RE2'
_chemical_formula_sum            'C14 H6 O6 Re2'
_chemical_formula_weight         642.59
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 79.29
_cell_angle_gamma                71.29
_cell_formula_units_Z            2
_cell_length_a                   6.78770(10)
_cell_length_b                   9.1754(2)
_cell_length_c                   12.5631(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     695.29(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5634
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.1
_exptl_absorpt_coefficient_mu    17.42
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.069
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+2.5914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                2939
_reflns_number_total             3108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027705g_s1_2.cif
_cod_data_source_block           scj280
_cod_original_cell_volume        695.28(2)
_cod_database_code               4115181