A Novel Coordinated Inorganic Benzene: Synthesis and Characterization of {η5-C5Me5Re}2{μ-η6:η6-B4H4Co2(CO)5}
Sundargopal Ghosh; Maoyu Shang; Thomas P. Fehlner; Journal of the American Chemical Society 121 (1999) 7451–7452; doi:10.1021/ja991306c

data_4116493
_publ_section_title
;
 A Novel Coordinated Inorganic Benzene: Synthesis and Characterization of
 {\h5-C5Me5Re}2{\m-\h6:\h6-B4H4Co2(CO)5}
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7451
_journal_page_last               7452
_journal_paper_doi               10.1021/ja991306c
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C25 H34 B4 Co2 O5 Re2'
_chemical_formula_weight         948.02
_chemical_name_systematic
;

 (Me5CpRe)2[Co2(CO)5]B4H4

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.282(2)
_cell_length_b                   16.787(2)
_cell_length_c                   15.0481(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     5881.3(10)
_computing_cell_refinement       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction
;

chi90s (Boyle, 1997), xcad4 (Harms, 1997), WinGx (Farrugia, 1998)

;
_computing_molecular_graphics
;
ORTEP-III for Windows (Farrugia,1997)
;
_computing_publication_material
;
WinGX publication routines (Farrugia,1998)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5168
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.347
_exptl_absorpt_correction_T_max  0.7710
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;

North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351

Number of psi-scan sets used was   8

Theta correction was applied.

;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_description       Needle-like
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.000050(8)
_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   1.000
_refine_ls_hydrogen_treatment    'idealized with riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0379P)^2^+6.2785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                3311
_reflns_number_total             5168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja991306c.cif
_cod_data_source_block           fe0903
_cod_database_code               4116493
_exptl_absorpt_correction_t_ave  0.7486