Hexaaquadodeca-μ-bromo-<i>octahedro</i>-hexatantalum bromide chloride octahydrate
Vojnović, Marija; Perić, Berislav; Planinić, Pavica; Giester, Gerald; Brničević, Nevenka; Acta Crystallographica Section C 58 (2002) i71–i73; doi:10.1107/S0108270102006856

data_2012744
_publ_section_title
;
 Hexaaquadodeca-\m-bromo-<i>octahedro</i>-hexatantalum bromide chloride
 octahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i71
_journal_page_last               i73
_journal_paper_doi               10.1107/S0108270102006856
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ta6 Br12 (H2 O)6] (Cl1.6 Br0.4), 8 H2 O'
_chemical_formula_moiety
'Br12 H12 O6 Ta6 2+, 1.6Cl 1-, 0.4Br 1-, 8H2 O'
_chemical_formula_structural     '[Ta6 Br12 (H2 O)6] (Cl1.6 Br0.4), 8 H2 O'
_chemical_formula_sum            'Br12.4 Cl1.6 H28 O14 Ta6'
_chemical_formula_weight         2385.53
_chemical_name_systematic
;
Hexaaquadodeca-\m-bromo-octahedro-hexatantalum bromide chloride octahydrate
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.92(3)
_cell_angle_beta                 80.28(3)
_cell_angle_gamma                80.34(3)
_cell_formula_units_Z            2
_cell_length_a                   9.729(2)
_cell_length_b                   9.823(2)
_cell_length_c                   19.392(4)
_cell_measurement_reflns_used    20232
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.12
_cell_volume                     1788.7(7)
_computing_cell_refinement       'DENZO--SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO--SCALEPACK
_computing_molecular_graphics
'ATOMS (Dowty, 2001) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20232
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    32.287
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    4.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.615
_refine_diff_density_min         -2.564
_refine_ls_extinction_coef       0.000817(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     309
_refine_ls_number_reflns         10753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0157P)^2^+6.9837P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                8662
_reflns_number_total             10753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1370.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Br12.40 Cl1.60 H28 O14 Ta6'
_cod_database_code               2012744
_cod_database_fobs_code          2012744