Two high terbium content apatites: Tb5Si2BO13 and Tb4.66Si3O13
Chen, Pengyun; Li, R.K.; Journal of Alloys and Compounds 622 (2015) 859–864; doi:10.1016/j.jallcom.2014.10.159

data_1559836
_publ_section_title
;
 Two high terbium content apatites: Tb5Si2BO13 and Tb4.66Si3O13
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              859
_journal_page_last               864
_journal_paper_doi               10.1016/j.jallcom.2014.10.159
_journal_volume                  622
_journal_year                    2015
_chemical_formula_sum            'O13 Si3 Tb4.66'
_chemical_formula_weight         1053.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.493(4)
_cell_length_b                   9.493(4)
_cell_length_c                   6.852(5)
_cell_measurement_temperature    571(2)
_cell_volume                     534.8(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1840
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         3.871
_exptl_absorpt_coefficient_mu    32.920
_exptl_crystal_density_diffrn    6.544
_exptl_crystal_F_000             908
_refine_diff_density_max         2.621
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.377
_refine_ls_extinction_coef       0.0024(3)
_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   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.4391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                405
_reflns_number_total             442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tso6m.cif
_cod_data_source_block           tsbo6m
_cod_original_cell_volume        534.7(6)
_cod_database_code               1559836
_shelxl_version_number           2013-4
_shelx_res_checksum              26345
_shelx_hkl_checksum              57200