##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
lutetium polyphosphate
;
_chemical_name_common     'lutetium polyphosphate'
_chemical_formula_sum     'Lu1 O9 P3'
_chemical_formula_iupac     'Lu (P O3)3'
_chemical_formula_weight     411.88
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'R -3'
_symmetry_space_group_name_Hall     '-R 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a     20.9106(6)
_cell_length_b     20.9106(6)
_cell_length_c     12.0859(7)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     4576.6(3)
_cell_formula_units_Z     24
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     2.81
_cell_measurement_theta_max     34.10
_cell_measurement_temperature     100(2)
_exptl_crystal_description     cube
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     3.587
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     4512
_exptl_absorpt_coefficient_mu     13.594
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.102
_exptl_absorpt_correction_T_max     0.104
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     25139
_diffrn_reflns_av_R_equivalents     0.0537
_diffrn_reflns_av_sigmaI/netI     0.0470
_diffrn_reflns_theta_min     1.95
_diffrn_reflns_theta_max     34.17
_diffrn_reflns_theta_full     34.17
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -32
_diffrn_reflns_limit_h_max     32
_diffrn_reflns_limit_k_min     -32
_diffrn_reflns_limit_k_max     32
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     4170
_reflns_number_gt     3609
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0409
_refine_ls_R_factor_gt     0.0324
_refine_ls_wR_factor_gt     0.0586
_refine_ls_wR_factor_ref     0.0605
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     4170
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0212P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.339
_refine_diff_density_min     -2.071
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.000061(8)
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
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'
    P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'APEX2 (Bruker, 2005)'
_computing_data_reduction     'APEX2 (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2001)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Lu Lu1 0.6667 0.3333 0.3333 0.00741(8) Uani d S 1 . .
    Lu Lu2 0.6667 0.3333 -0.1667 0.01207(9) Uani d S 1 . .
    Lu Lu3 0.440661(9) 0.365196(10) 0.096806(14) 0.00780(5) Uani d . 1 . .
    P P1 0.63820(6) 0.45920(6) 0.16119(9) 0.00821(19) Uani d . 1 . .
    P P2 0.50313(6) 0.54494(6) 0.16810(9) 0.0096(2) Uani d . 1 . .
    P P3 0.39267(6) 0.30556(6) 0.37383(10) 0.0111(2) Uani d . 1 . .
    P P4 0.50120(6) 0.25039(6) -0.01904(10) 0.0107(2) Uani d . 1 . .
    O O1 0.44368(17) 0.46669(17) 0.1552(3) 0.0132(6) Uani d . 1 . .
    O O2 0.34108(18) 0.22020(17) 0.3991(3) 0.0132(6) Uani d . 1 . .
    O O3 0.54706(18) 0.58558(18) 0.0709(3) 0.0141(6) Uani d . 1 . .
    O O4 0.45503(18) 0.27392(18) 0.0416(3) 0.0168(7) Uani d . 1 . .
    O O5 0.55847(17) 0.42399(18) 0.1374(3) 0.0175(7) Uani d . 1 . .
    O O6 0.45659(17) 0.19780(19) -0.1185(3) 0.0155(7) Uani d . 1 . .
    O O7 0.66627(18) 0.41823(18) 0.2253(3) 0.0190(7) Uani d . 1 . .
    O O8 0.57293(19) 0.3097(2) -0.0609(3) 0.0247(8) Uani d . 1 . .
    O O9 0.6655(2) 0.5377(2) 0.2137(4) 0.0351(11) Uani d . 1 . .
    O O10 0.5156(2) 0.1948(2) 0.0471(3) 0.0315(10) Uani d . 1 . .
    O O11 0.3569(2) 0.3473(2) 0.4088(4) 0.0298(9) Uani d . 1 . .
    O O12 0.4182(3) 0.3127(2) 0.2586(3) 0.0364(11) 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
    Lu1 0.00684(11) 0.00684(11) 0.00854(19) 0.00342(6) 0.000 0.000
    Lu2 0.01014(13) 0.01014(13) 0.0159(2) 0.00507(6) 0.000 0.000
    Lu3 0.00810(8) 0.00796(8) 0.00662(8) 0.00347(7) 0.00035(6) 0.00000(6)
    P1 0.0086(5) 0.0070(5) 0.0084(5) 0.0034(4) -0.0005(4) -0.0006(4)
    P2 0.0133(5) 0.0095(5) 0.0072(5) 0.0065(4) -0.0008(4) -0.0007(4)
    P3 0.0150(5) 0.0121(5) 0.0095(5) 0.0093(4) 0.0006(4) 0.0032(4)
    P4 0.0115(5) 0.0132(5) 0.0106(5) 0.0084(4) -0.0009(4) 0.0000(4)
    O1 0.0157(15) 0.0117(14) 0.0132(15) 0.0076(13) 0.0006(12) -0.0027(12)
    O2 0.0192(16) 0.0124(15) 0.0079(14) 0.0077(13) 0.0020(12) 0.0008(11)
    O3 0.0216(17) 0.0164(16) 0.0055(14) 0.0104(14) 0.0015(12) -0.0001(12)
    O4 0.0141(16) 0.0152(16) 0.0215(18) 0.0076(13) 0.0028(13) -0.0036(13)
    O5 0.0089(14) 0.0147(16) 0.0269(19) 0.0044(13) -0.0040(13) -0.0065(14)
    O6 0.0120(15) 0.0265(18) 0.0117(15) 0.0125(14) -0.0042(12) -0.0051(13)
    O7 0.0154(16) 0.0188(17) 0.0264(19) 0.0110(14) 0.0048(14) 0.0145(14)
    O8 0.0126(16) 0.027(2) 0.028(2) 0.0050(15) 0.0040(14) -0.0063(16)
    O9 0.023(2) 0.030(2) 0.060(3) 0.0199(18) -0.019(2) -0.030(2)
    O10 0.063(3) 0.025(2) 0.021(2) 0.033(2) -0.0207(19) -0.0072(16)
    O11 0.0202(19) 0.0148(17) 0.058(3) 0.0114(15) 0.0067(18) -0.0006(18)
    O12 0.063(3) 0.022(2) 0.0141(19) 0.014(2) 0.0127(19) 0.0068(15)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Lu1 O7 18_545 2.207(3) ?
    Lu1 O7 17 2.207(3) ?
    Lu1 O7 3_665 2.207(3) ?
    Lu1 O7 2_655 2.207(3) ?
    Lu1 O7 . 2.207(3) ?
    Lu1 O7 16_655 2.207(3) ?
    Lu2 O8 17_554 2.180(3) ?
    Lu2 O8 2_655 2.180(3) ?
    Lu2 O8 3_665 2.180(3) ?
    Lu2 O8 . 2.180(3) ?
    Lu2 O8 18_544 2.180(3) ?
    Lu2 O8 16_654 2.180(3) ?
    Lu3 O11 9_554 2.134(3) ?
    Lu3 O12 . 2.176(4) ?
    Lu3 O4 . 2.180(3) ?
    Lu3 O5 . 2.189(3) ?
    Lu3 O1 . 2.207(3) ?
    Lu3 O3 10_665 2.229(3) ?
    P1 O5 . 1.475(3) ?
    P1 O7 . 1.477(3) ?
    P1 O10 3_665 1.569(4) ?
    P1 O9 . 1.578(4) ?
    P2 O3 . 1.472(3) ?
    P2 O1 . 1.488(3) ?
    P2 O6 5 1.585(3) ?
    P2 O2 17 1.593(3) ?
    P3 O11 . 1.467(4) ?
    P3 O12 . 1.472(4) ?
    P3 O9 18_545 1.573(4) ?
    P3 O2 . 1.587(3) ?
    P4 O8 . 1.478(4) ?
    P4 O4 . 1.478(3) ?
    P4 O10 . 1.560(4) ?
    P4 O6 . 1.581(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
    O7 Lu1 O7 18_545 17 88.57(14) ?
    O7 Lu1 O7 18_545 3_665 180.0 ?
    O7 Lu1 O7 17 3_665 91.43(14) ?
    O7 Lu1 O7 18_545 2_655 91.43(14) ?
    O7 Lu1 O7 17 2_655 180.0 ?
    O7 Lu1 O7 3_665 2_655 88.57(14) ?
    O7 Lu1 O7 18_545 . 91.43(14) ?
    O7 Lu1 O7 17 . 91.43(14) ?
    O7 Lu1 O7 3_665 . 88.57(14) ?
    O7 Lu1 O7 2_655 . 88.57(14) ?
    O7 Lu1 O7 18_545 16_655 88.57(14) ?
    O7 Lu1 O7 17 16_655 88.57(14) ?
    O7 Lu1 O7 3_665 16_655 91.43(14) ?
    O7 Lu1 O7 2_655 16_655 91.43(14) ?
    O7 Lu1 O7 . 16_655 180.0 ?
    O8 Lu2 O8 17_554 2_655 180.0 ?
    O8 Lu2 O8 17_554 3_665 90.92(15) ?
    O8 Lu2 O8 2_655 3_665 89.08(15) ?
    O8 Lu2 O8 17_554 . 90.92(15) ?
    O8 Lu2 O8 2_655 . 89.08(15) ?
    O8 Lu2 O8 3_665 . 89.08(15) ?
    O8 Lu2 O8 17_554 18_544 89.08(15) ?
    O8 Lu2 O8 2_655 18_544 90.92(15) ?
    O8 Lu2 O8 3_665 18_544 180.0 ?
    O8 Lu2 O8 . 18_544 90.92(15) ?
    O8 Lu2 O8 17_554 16_654 89.08(15) ?
    O8 Lu2 O8 2_655 16_654 90.92(15) ?
    O8 Lu2 O8 3_665 16_654 90.92(15) ?
    O8 Lu2 O8 . 16_654 180.0 ?
    O8 Lu2 O8 18_544 16_654 89.08(15) ?
    O11 Lu3 O12 9_554 . 86.28(18) ?
    O11 Lu3 O4 9_554 . 96.31(13) ?
    O12 Lu3 O4 . . 85.59(14) ?
    O11 Lu3 O5 9_554 . 173.76(15) ?
    O12 Lu3 O5 . . 88.86(16) ?
    O4 Lu3 O5 . . 87.21(12) ?
    O11 Lu3 O1 9_554 . 91.99(13) ?
    O12 Lu3 O1 . . 95.32(14) ?
    O4 Lu3 O1 . . 171.70(12) ?
    O5 Lu3 O1 . . 84.56(12) ?
    O11 Lu3 O3 9_554 10_665 88.69(15) ?
    O12 Lu3 O3 . 10_665 174.96(15) ?
    O4 Lu3 O3 . 10_665 95.25(12) ?
    O5 Lu3 O3 . 10_665 96.14(13) ?
    O1 Lu3 O3 . 10_665 84.56(12) ?
    O5 P1 O7 . . 119.4(2) ?
    O5 P1 O10 . 3_665 106.7(2) ?
    O7 P1 O10 . 3_665 110.3(2) ?
    O5 P1 O9 . . 109.15(19) ?
    O7 P1 O9 . . 110.6(2) ?
    O10 P1 O9 3_665 . 98.7(3) ?
    O3 P2 O1 . . 119.23(19) ?
    O3 P2 O6 . 5 105.71(18) ?
    O1 P2 O6 . 5 109.44(19) ?
    O3 P2 O2 . 17 112.19(18) ?
    O1 P2 O2 . 17 106.01(18) ?
    O6 P2 O2 5 17 103.12(18) ?
    O11 P3 O12 . . 118.6(3) ?
    O11 P3 O9 . 18_545 105.0(2) ?
    O12 P3 O9 . 18_545 108.6(3) ?
    O11 P3 O2 . . 110.6(2) ?
    O12 P3 O2 . . 107.7(2) ?
    O9 P3 O2 18_545 . 105.49(19) ?
    O8 P4 O4 . . 116.6(2) ?
    O8 P4 O10 . . 107.9(2) ?
    O4 P4 O10 . . 113.3(2) ?
    O8 P4 O6 . . 108.8(2) ?
    O4 P4 O6 . . 110.62(18) ?
    O10 P4 O6 . . 97.91(19) ?
data_global
_journal_date_recd_electronic     2008-06-23
_journal_date_accepted     2008-07-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      8
_journal_page_first     i48
_journal_page_last     i48
_journal_paper_category     QI
_journal_coeditor_code     FI2065
_publ_contact_author_name     'Mokhtar Férid'
_publ_contact_author_address
;
Unité de Recherches de Matériaux de Terres Rares,
Centre National de Recherches en Sciences des Matériaux,
BP 95 Hammam-Lif, 2050, Tunisie.
;
_publ_contact_author_email     'mokhtar.ferid@inrst.rnrt.tn'
_publ_contact_author_fax     '(216) 71 43 09 34'
_publ_contact_author_phone     '(216) 71 43 04 70'
_publ_section_title
;
A new polymorph of Lu(PO₃)₃
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bejaoui, Anis' .
;
Unité de Recherches de Matériaux de Terres Rares,
Centre National de Recherches en Sciences des Matériaux,
BP 95 Hammam-Lif 2050, Tunisia
;
    'Horchani-Naifer, Karima' .
;
Unité de Recherches de Matériaux de Terres Rares,
Centre National de Recherches en Sciences des Matériaux,
BP 95 Hammam-Lif 2050, Tunisia
;
    'Férid, Mokhtar' .
;
Unité de Recherches de Matériaux de Terres Rares,
Centre National de Recherches en Sciences des Matériaux,
BP 95 Hammam-Lif 2050, Tunisia
;
