A family of octahedral rhenium cluster complexes [Re6Q8(H2O)n(OH)6-n]n-4 (Q=S, Se; n=0-6): structural and pH-dependent spectroscopic studies.
Brylev, Konstantin A.; Mironov, Yuri V.; Yarovoi, Spartak S.; Naumov, Nikolai G.; Fedorov, Vladimir E.; Kim, Sung-Jin; Kitamura, Noboru; Kuwahara, Yusuke; Yamada, Konatsu; Ishizaka, Shoji; Sasaki, Yoichi; Inorganic chemistry 46 (2007) 7414–7422; doi:10.1021/ic7005265

data_4338922
_publ_section_title
;
 A family of octahedral rhenium cluster complexes [Re6Q8(H2O)n(OH)6-n]n-4
 (Q=S, Se; n=0-6): structural and pH-dependent spectroscopic studies.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7414
_journal_page_last               7422
_journal_paper_doi               10.1021/ic7005265
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         K2[Re6S8(H2O)2(OH)4].2H2O
_chemical_formula_sum            'H12 K2 O8 Re6 S8'
_chemical_formula_weight         1591.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.827(4)
_cell_angle_beta                 64.727(4)
_cell_angle_gamma                67.085(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9567(19)
_cell_length_b                   8.790(2)
_cell_length_c                   9.186(2)
_cell_measurement_temperature    298(2)
_cell_volume                     534.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f 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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3308
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    35.004
_exptl_absorpt_correction_T_max  0.2279
_exptl_absorpt_correction_T_min  0.1661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.00109(16)
_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_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0503P)^2^+0.4924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2060
_reflns_number_total             2362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005265-file003.cif
_cod_data_source_block           compound1
_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 
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_cod_original_cell_volume        534.9(2)
_cod_database_code               4338922