Crystal structure of terbium antimonide oxide, Tb9Sb5O5
Jürgen Nuss; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 11–; doi:

data_8103010
_publ_section_title
;
 Crystal structure of terbium antimonide oxide, Tb9Sb5O5
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_volume                  224
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'O5 Sb5 Tb9'
_chemical_formula_sum            'O5 Sb5 Tb9'
_chemical_formula_weight         2119.03
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8618(12)
_cell_length_b                   9.8618(12)
_cell_length_c                   8.838(2)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.8
_cell_measurement_theta_min      4.4
_cell_volume                     859.5(2)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'Bruker Suite (Bruker AXS)'
_computing_data_reduction        'Bruker Suite (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006) [8]'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)[7]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[7]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SMART APEX II, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16398
_diffrn_reflns_theta_full        37.20
_diffrn_reflns_theta_max         37.20
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    44.178
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2008/1, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            'dark silver'
_exptl_crystal_density_diffrn    8.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.520
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.488
_refine_ls_extinction_coef       0.00057(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1615
_reflns_number_total             2211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409978.cff
_cod_data_source_block           Tb9Sb5O5
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               8103010