Hexaaquadodeca-μ2-iodido-octahedro-hexatantalum diiodide tetrahydrate
Schröder, Florian; Köckerling, Martin; IUCrData 6 (2021) x210304–; doi:10.1107/S2414314621003047

data_1561399
_publ_section_title
;
 Hexaaquadodeca-\m2-iodido-octahedro-hexatantalum diiodide tetrahydrate
;
_journal_coeditor_code           WM4145
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x210304
_journal_paper_doi               10.1107/S2414314621003047
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Ta6 I12 (H2 O)6] I2, 4H2 O'
_chemical_formula_moiety         'H20 I14 O10 Ta6 2+, 2(I-), 4(H2 O)'
_chemical_formula_sum            'H20 I14 O10 Ta6'
_chemical_formula_weight         3042.46
_chemical_name_systematic
;
Hexaaquadodeca-\m~2~-iodido-hexatantalum diiodide tetrahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.451(4)
_cell_angle_beta                 97.465(4)
_cell_angle_gamma                96.344(4)
_cell_formula_units_Z            1
_cell_length_a                   10.009(2)
_cell_length_b                   10.118(2)
_cell_length_c                   10.498(2)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.803
_cell_measurement_theta_min      2.312
_cell_volume                     917.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2019)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39077
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.992
_diffrn_reflns_theta_min         3.127
_exptl_absorpt_coefficient_mu    29.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.505
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+1.4885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                5081
_reflns_number_total             5847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4145sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        917.7(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1561399
_cod_database_fobs_code          1561399
_shelx_estimated_absorpt_t_min   0.387
_shelx_estimated_absorpt_t_max   0.473
_shelx_hkl_checksum              49458
_shelx_res_checksum              52850
_shelxl_version_number           201.4