#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/17/2211740.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211740
loop_
_publ_author_name
'Ben Zarkouna, Emna'
'Horchani-Naifer, Karima'
'Férid, Mokhtar'
'Driss, Ahmed'
_publ_section_title
;
 LiTb(PO₃)₄
;
_journal_coeditor_code           BR2021
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S1600536806051737
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Li Tb (P O3)4'
_chemical_formula_structural     'Li Tb (P O3)4'
_chemical_formula_sum            'Li O12 P4 Tb'
_chemical_formula_weight         481.74
_chemical_name_common            'lithium terbium polyphosphate'
_chemical_name_systematic
;
lithium terbium polyphosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.358(2)
_cell_length_b                   7.050(2)
_cell_length_c                   9.629(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.66
_cell_measurement_theta_min      10.72
_cell_volume                     896.7(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1324
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.669
_exptl_absorpt_correction_T_max  0.6462
_exptl_absorpt_correction_T_min  0.2357
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.569
_exptl_crystal_description       Plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.145
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0196
_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/[σ²(Fo²)+(0.0344P)²+5.8217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                951
_reflns_number_total             974
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211740
_cod_database_fobs_code          2211740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Li Li 0.0000 0.7050(10) 0.2500 0.018(2) Uani d S 1
Tb Tb 0.0000 0.20252(3) 0.2500 0.00650(10) Uani d S 1
P P1 0.13795(7) 0.55300(10) 0.61510(10) 0.0064(2) Uani d . 1
P P2 0.14715(7) 0.15200(10) 0.69740(10) 0.0068(2) Uani d . 1
O O1 0.1137(2) 0.7167(4) 0.6825(4) 0.0121(6) Uani d . 1
O O2 0.0719(2) 0.0871(4) 0.7268(4) 0.0106(5) Uani d . 1
O O3 0.1286(2) 0.1149(4) 0.5286(3) 0.0116(5) Uani d . 1
O O4 0.1578(2) 0.3762(4) 0.7340(3) 0.0108(5) Uani d . 1
O O5 0.2555(2) 0.0801(4) 0.8536(3) 0.0104(5) Uani d . 1
O O6 0.0653(2) 0.5027(4) 0.4280(3) 0.0097(5) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li 0.024(6) 0.016(6) 0.016(5) 0.000 0.013(5) 0.000
Tb 0.0053(2) 0.0071(2) 0.0066(2) 0.000 0.00310(10) 0.000
P1 0.0045(4) 0.0069(5) 0.0069(4) -0.0004(3) 0.0029(4) -0.0002(3)
P2 0.0047(4) 0.0079(4) 0.0075(4) 0.0000(3) 0.0035(4) 0.0011(3)
O1 0.0110(10) 0.0120(10) 0.0160(10) 0.0000(10) 0.0090(10) -0.0030(10)
O2 0.0060(10) 0.0110(10) 0.0170(10) 0.0000(10) 0.0080(10) 0.0020(10)
O3 0.0120(10) 0.0120(10) 0.0090(10) 0.0010(10) 0.0050(10) 0.0000(10)
O4 0.0160(10) 0.0070(10) 0.0100(10) 0.0000(10) 0.0080(10) 0.0000(10)
O5 0.0060(10) 0.0160(10) 0.0100(10) 0.0010(10) 0.0050(10) 0.0020(10)
O6 0.0050(10) 0.0120(10) 0.0080(10) -0.0020(10) 0.0020(10) 0.0000(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 -3 1
-2 -4 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Li O2 6_565 5_566 84.0(4) ?
O2 Li O6 6_565 2 119.23(11) ?
O2 Li O6 5_566 2 125.26(11) ?
O2 Li O6 6_565 . 125.26(11) ?
O2 Li O6 5_566 . 119.23(11) ?
O6 Li O6 2 . 88.4(4) ?
O1 P1 O6 . . 118.7(2) y
O1 P1 O4 . . 106.7(2) y
O6 P1 O4 . . 111.10(10) y
O1 P1 O5 . 4_556 111.5(2) y
O6 P1 O5 . 4_556 105.00(10) y
O4 P1 O5 . 4_556 102.80(10) y
O2 P2 O3 . . 119.6(2) y
O2 P2 O5 . . 107.90(10) y
O3 P2 O5 . . 111.9(2) y
O2 P2 O4 . . 104.80(10) y
O3 P2 O4 . . 109.80(10) y
O5 P2 O4 . . 101.0(2) y
P1 O4 P2 . . 131.5(2) y
P2 O5 P1 . 4_546 134.6(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li O2 6_565 1.974(8) y
Li O2 5_566 1.974(8) n
Li O6 2 1.987(7) n
Li O6 . 1.987(7) y
Li Tb 1_565 3.509(10) n
Li Tb . 3.541(10) n
Tb O3 2 2.312(3) n
Tb O3 . 2.312(3) y
Tb O1 6_565 2.374(3) y
Tb O1 5_566 2.374(3) n
Tb O2 5_556 2.432(3) n
Tb O2 6 2.432(3) y
Tb O6 . 2.530(3) y
Tb O6 2 2.530(3) n
P1 O1 . 1.488(3) y
P1 O6 . 1.502(3) y
P1 O4 . 1.591(3) y
P1 O5 4_556 1.596(3) y
P2 O2 . 1.488(3) y
P2 O3 . 1.490(3) y
P2 O5 . 1.586(3) y
P2 O4 . 1.606(3) y
