Inertness of the [Re6Se5Cl3]5+ cluster core to substitution by OH− in organic solutions: synthesis, structural and liquid secondary ion mass spectroscopy characterization of K(H2O)2[Re6Se5Cl9] and (n-Bu4N)[Re6Se5Cl9] and the crystal structure of (n-Bu4N)2[Re6Se6Cl8]
Santiago Uriel; Kamal Boubekeur; Patrick Batail; Jesus Orduna; André Perrin; New J. Chem. 25 (2001) 737–740; doi:10.1039/b005231k

data_7051019
_publ_section_title
;
 Inertness of the [Re6Se5Cl3]5+ cluster core to substitution by
 OH&#x2212; in organic solutions: synthesis, structural and liquid
 secondary ion mass spectroscopy characterization of K(H2O)2[Re6Se5Cl9]
 and (n-Bu4N)[Re6Se5Cl9] and the crystal structure of
 (n-Bu4N)2[Re6Se6Cl8]
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              737
_journal_page_last               740
_journal_paper_doi               10.1039/b005231k
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'K 1+, Re6 Se5 Cl9 1-, (H2O)2'
_chemical_formula_structural     'K (Re6Se5Cl9)(H2O)2'
_chemical_formula_sum            'Cl9 H4 K O2 Re6 Se5'
_chemical_formula_weight         1906.18
_chemical_name_common            K[Re6Se5Cl9](H2O)2
_chemical_name_systematic
; 
potassium penta-\m~eq~3-seleno-tri-\m~eq~3-chloro-
hexachloro-octahedro-hexarhenate(III) dihydrate 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.630(17)
_cell_angle_beta                 65.630(17)
_cell_angle_gamma                65.630(17)
_cell_formula_units_Z            1
_cell_length_a                   8.8920(10)
_cell_length_b                   8.8920(10)
_cell_length_c                   8.8920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      6.3
_cell_volume                     557.92(15)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_refln_scan_width         1.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2791
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.63
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    41.828
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.0479
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL, V5.04'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.522
_refine_diff_density_min         -2.852
_refine_diff_density_rms         0.506
_refine_ls_extinction_coef       0.00090(10)
_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   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         904
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                684
_reflns_number_total             904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005231k.txt
_cod_data_source_block           kreoh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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        557.92(26)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'H4 Cl9 K O2 Re6 Se5'
_cod_database_code               7051019