Crystal structure of tetraethylammonium hexachloridotantalate(V), C8H20Cl6NTa
Koen, Renier; Visser, Hendrik G.; Roodt, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 227–229; doi:10.1515/ncrs-2015-0099

data_8106834
_publ_section_title
;
 Crystal structure of tetraethylammonium hexachloridotantalate(V),
 C8H20Cl6NTa
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              227
_journal_page_last               229
_journal_paper_doi               10.1515/ncrs-2015-0099
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C8 H20 Cl6 N Ta'
_chemical_formula_sum            'C8 H20 Cl6 N Ta'
_chemical_formula_weight         523.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 98.487(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.155(4)
_cell_length_b                   10.009(6)
_cell_length_c                   11.629(4)
_cell_measurement_reflns_used    7648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.70
_cell_volume                     823.7(7)
_computing_cell_refinement       'Saint-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2004)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16031
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Graphite
_exptl_absorpt_coefficient_mu    7.622
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                1724
_reflns_number_total             1985
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0099_supp.cif
_cod_data_source_block           15rrk19_0m
_cod_original_cell_volume        823.7(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               8106834