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_7051020
_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         '(C16 H36 N 1+, Re6 Se5 Cl9 1-'
_chemical_formula_structural     '((C4H9)4N) (Re6Se5Cl9)'
_chemical_formula_sum            'C16 H36 Cl9 N Re6 Se5'
_chemical_formula_weight         2073.51
_chemical_name_common            (nBu4N)[Re6Se5Cl9]
_chemical_name_systematic
;
tetra-n-butylammonium penta-\m~eq~3-seleno-tri-\m~eq~3-chloro-
hexachloro-octahedro-hexarhenate(III)
;
_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
_cell_angle_alpha                100.83(3)
_cell_angle_beta                 99.62(3)
_cell_angle_gamma                87.51(3)
_cell_formula_units_Z            2
_cell_length_a                   10.775(2)
_cell_length_b                   17.101(3)
_cell_length_c                   10.602(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      10.1
_cell_volume                     1891.6(7)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_refln_scan_width         1.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6715
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.580
_exptl_absorpt_correction_T_max  0.6319
_exptl_absorpt_correction_T_min  0.3135
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1995)'
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    3.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       paralelepipedic
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.605
_refine_diff_density_rms         0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.188
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.215
_refine_ls_restrained_S_obs      1.309
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+5.6379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1545
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                3946
_reflns_number_total             6334
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005231k.txt
_cod_data_source_block           tbarese
_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_sg_symbol_H-M      P-1
_cod_database_code               7051020