Sodium terbium(III) polyphosphate
Oudahmane, Abdelghani; Daoud, Mohamed; Tanouti, Boumediene; Avignant, Daniel; Zambon, Daniel; Acta Crystallographica Section E 66 (2010) i28–i29; doi:10.1107/S1600536810010093

data_2225680
_publ_section_title
;
 Sodium terbium(III) polyphosphate
;
_journal_coeditor_code           WM2313
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i28
_journal_page_last               i29
_journal_paper_doi               10.1107/S1600536810010093
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          NaTb(PO3)4
_chemical_formula_structural     'Na Tb (P O3)4'
_chemical_formula_sum            'Na O12 P4 Tb'
_chemical_formula_weight         497.79
_chemical_name_common            NaTb(PO3)4
_chemical_name_systematic
;
Sodium terbium polytetraphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.17120(10)
_cell_length_b                   13.0512(2)
_cell_length_c                   9.75470(10)
_cell_measurement_reflns_used    27177
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      43.87
_cell_measurement_theta_min      3.51
_cell_volume                     912.92(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26640
_diffrn_reflns_theta_full        1.00
_diffrn_reflns_theta_max         43.81
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    8.564
_exptl_absorpt_correction_T_max  0.4784
_exptl_absorpt_correction_T_min  0.1267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.118
_refine_diff_density_min         -2.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+1.8880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                6445
_reflns_number_total             6971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2313.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225680
_cod_database_fobs_code          2225680