TbNb~6~Sn~6~: the first ternary compound from the rare earth‒niobium‒tin system
Oshchapovsky, Igor; Pavlyuk, Volodymyr; Fässler, Thomas F.; Hlukhyy, Viktor; Acta Crystallographica Section E 66 (2010) i82–; doi:10.1107/S1600536810045964

data_2228335
_publ_section_title
;
 TbNb~6~Sn~6~: the first ternary compound from the rare
 earth--niobium--tin system
;
_journal_coeditor_code           HB5709
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i82
_journal_paper_doi               10.1107/S1600536810045964
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Tb Nb6 Sn6'
_chemical_formula_moiety         'Nb6 Sn6 Tb'
_chemical_formula_sum            'Nb6 Sn6 Tb'
_chemical_formula_weight         1428.52
_chemical_name_systematic
;
terbium hexaniobium hexatin
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.76500(10)
_cell_length_b                   5.76500(10)
_cell_length_c                   9.5387(4)
_cell_measurement_reflns_used    181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      4.08
_cell_volume                     274.548(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
'Oxford Diffraction Xcalibur3 diffractometer with CCD detector'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2493
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    25.657
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.59168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED, Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    8.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             611
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.676
_refine_diff_density_min         -2.354
_refine_ls_extinction_coef       0.0333(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+2.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                181
_reflns_number_total             208
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb5709.cif
_cod_data_source_block           I
_cod_database_code               2228335
_cod_database_fobs_code          2228335