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_4307834
_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         'C28 H48 F2 N12 Re2, 3(C H2 Cl2)'
_chemical_formula_sum            'C31 H54 Cl6 F2 N12 Re2'
_chemical_formula_weight         1217.96
_chemical_name_common            Re2(hpp)4F2,3CH2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.453(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.760(2)
_cell_length_b                   15.583(3)
_cell_length_c                   20.773(4)
_cell_measurement_reflns_used    8812
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.500
_cell_measurement_theta_min      2.316
_cell_volume                     4126.7(13)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11825
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.300
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+42.2757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                4048
_reflns_number_total             4255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062319bsi20061205_023430_3.cif
_cod_data_source_block           xl3
_cod_original_cell_volume        4126.9(13)
_cod_database_code               4307834