Better Understanding of the Species with the Shortest Re26+ Bonds and Related Re27+ Species with Tetraguanidinate Paddlewheel Structures
F. Albert Cotton; Naresh S. Dalal; Penglin Huang; Sergey A. Ibragimov; Carlos A. Murillo; Paula M. B. Piccoli; Chris M. Ramsey; Arthur J. Schultz; Xiaoping Wang; Qinliang Zhao; Inorganic Chemistry 46 (2007) 1718–1726; doi:10.1021/ic062319b

data_4307835
_publ_section_title
;
Better Understanding of the Species with the Shortest Re26+ Bonds and
Related Re27+ Species with Tetraguanidinate Paddlewheel Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1718
_journal_page_last               1726
_journal_paper_doi               10.1021/ic062319b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C92 H72 B2 F48.96 N12 Re2'
_chemical_formula_sum            'C92 H72 B2 F48.96 N12 Re2'
_chemical_formula_weight         2670.64
_chemical_name_common            '[Re2(hpp)4F](TFPB)2'
_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                87.3700(10)
_cell_angle_beta                 88.9080(10)
_cell_angle_gamma                76.8620(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1621(6)
_cell_length_b                   14.8033(7)
_cell_length_c                   26.0223(12)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     4932.1(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       \w-scans
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26050
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.8290
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2618
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         17215
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0377P)^2^+20.4046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                13681
_reflns_number_total             17215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062319bsi20061205_023430_4.cif
_cod_data_source_block           xl4
_cod_database_code               4307835