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_4307833
_publ_section_title
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Better Understanding of the Species with the Shortest Re26+ Bonds and
Related Re27+ Species with Tetraguanidinate Paddlewheel Structures
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_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         'C32 H48 F6 N12 O4 Re2, 2(C H2 Cl2'
_chemical_formula_sum            'C34 H52 Cl4 F6 N12 O4 Re2'
_chemical_formula_weight         1321.08
_chemical_name_common            Re2(hpp)4(CF3CO2)2,4CH2Cl2
_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                93.392(6)
_cell_angle_beta                 103.510(5)
_cell_angle_gamma                95.500(6)
_cell_formula_units_Z            1
_cell_length_a                   9.459(3)
_cell_length_b                   10.728(4)
_cell_length_c                   11.194(4)
_cell_measurement_reflns_used    5659
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.0855
_cell_measurement_theta_min      2.2286
_cell_volume                     1095.5(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6557
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.843
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0074(4)
_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   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.3147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                4386
_reflns_number_total             4600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062319bsi20061205_023430_2.cif
_cod_data_source_block           xl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1095.5(6)
_cod_database_code               4307833