The first `hexaaqua-' complex of the [Re~6~Se~8~]^2+^ cluster core, [Re~6~Se~8~(OH)~2~(H~2~O)~4~]·12H~2~O
Zheng, Zhiping; Selby, Hugh D.; Roland, Bryan K.; Acta Crystallographica, Section E: Structure Reports Online 57 (2001) i77–i79; doi:10.1107/S1600536801013241

data_2200397
_publ_section_title
;
 The first `hexaaqua-' complex of the [Re~6~Se~8~]^2+^ cluster core,
 [Re~6~Se~8~(OH)~2~(H~2~O)~4~]&#x00B7;12H~2~O
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i77
_journal_page_last               i79
_journal_paper_doi               10.1107/S1600536801013241
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re6 Se8 (O H)2 (H2 O)4], 12H2 O'
_chemical_formula_moiety         'O18 Re6 Se8'
_chemical_formula_sum            'H34 O18 Re6 Se8'
_chemical_formula_weight         2071.15
_chemical_name_systematic
;
Tetraaquadihydroxohexarheniumoctaselenium dodecahydrate
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.1655(6)
_cell_length_b                   15.1655(6)
_cell_length_c                   11.0678(7)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5475
_cell_measurement_theta_min      2.409
_cell_volume                     2204.48(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0649
_diffrn_reflns_av_sigmaI/netI    .0260
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13294
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        .15
_diffrn_standards_interval_count 1818
_diffrn_standards_number         63
_exptl_absorpt_coefficient_mu    34.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  .62912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombohedron
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          .015
_exptl_crystal_size_mid          .015
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.856
_refine_diff_density_min         -2.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     31
_refine_ls_number_reflns         905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          .0490
_refine_ls_R_factor_gt           .0267
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0145P)^2^+149.2289P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0683
_reflns_number_gt                665
_reflns_number_total             905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2200397
_cod_database_fobs_code          2200397