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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# 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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic     'Cerium catena-polyphosphate'
_chemical_name_common     'Cerium metaphosphate'
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ce O9 P3'
_chemical_formula_structural     'Ce (P3 O9)'
_chemical_formula_iupac     'Ce P3 O9'
_chemical_formula_weight     377.03
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'C 2 2 21'
_symmetry_space_group_name_Hall     'C 2c 2'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x, y, -z+1/2'
    'x, -y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     11.236(2)
_cell_length_b     8.6110(17)
_cell_length_c     7.3458(15)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     710.7(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1840
_cell_measurement_theta_min     0.998
_cell_measurement_theta_max     27.485
_cell_measurement_temperature     180(2)
_exptl_crystal_description     'trianglar plate'
_exptl_crystal_colour     'translucent white'
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     3.524
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     700
_exptl_absorpt_coefficient_mu     7.104
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SORTAV; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.461
_exptl_absorpt_correction_T_max     0.700
_exptl_special_details
;
;
_diffrn_ambient_temperature     180(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius Kappa-CCD'
_diffrn_measurement_method     φ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1045
_diffrn_reflns_av_R_equivalents     0.0371
_diffrn_reflns_av_sigmaI/netI     0.0590
_diffrn_reflns_theta_min     4.07
_diffrn_reflns_theta_max     27.43
_diffrn_reflns_theta_full     27.43
_diffrn_measured_fraction_theta_max     0.918
_diffrn_measured_fraction_theta_full     0.918
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     9
_diffrn_standards_number     0
_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 > 2sigma(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     686
_reflns_number_gt     658
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0270
_refine_ls_R_factor_gt     0.0252
_refine_ls_wR_factor_gt     0.0541
_refine_ls_wR_factor_ref     0.0551
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.053
_refine_ls_number_reflns     686
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                           'w=1/[σ²(Fo²)+0.1886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.782
_refine_diff_density_min     -1.377
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 198 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.06(3)
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'
    'Ce' 'Ce' -0.2486 2.6331
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 1998)'
_computing_cell_refinement     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction     'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ATOMS (Dowty, 2006)'
_computing_publication_material     'SHELXL97'
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
    Ce Ce1 1.0000 0.62768(4) 0.2500 0.00805(15) Uani d S 1 . .
    P P1 1.0000 0.2484(2) 0.2500 0.0085(3) Uani d S 1 . .
    P P2 0.82530(12) 0.9927(2) 0.20267(15) 0.0104(3) Uani d . 1 . .
    O O1 0.6957(3) 0.0244(5) 0.2102(4) 0.0158(9) Uani d . 1 . .
    O O2 0.8732(4) 0.8506(5) 0.2873(5) 0.0195(11) Uani d . 1 . .
    O O3 0.8751(4) 1.0000 1.0000 0.0168(12) Uani d S 1 . .
    O O4 0.0185(3) 0.3450(4) 0.4175(4) 0.0111(9) Uani d . 1 . .
    O O5 0.8915(4) 0.1381(4) 0.2904(5) 0.0158(10) 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
    Ce1 0.0117(2) 0.0098(2) 0.0026(2) 0.000 0.00012(17) 0.000
    P1 0.0136(8) 0.0098(7) 0.0022(7) 0.000 -0.0010(9) 0.000
    P2 0.0135(7) 0.0118(6) 0.0059(6) 0.0002(7) 0.0005(4) -0.0015(6)
    O1 0.0138(19) 0.023(2) 0.011(2) 0.0011(19) 0.0020(14) -0.0009(18)
    O2 0.025(2) 0.0152(19) 0.018(3) 0.0050(18) 0.0039(17) -0.0012(18)
    O3 0.016(3) 0.033(3) 0.002(2) 0.000 0.000 -0.002(3)
    O4 0.016(2) 0.0145(15) 0.0026(16) 0.0024(18) -0.0027(15) 0.0005(12)
    O5 0.019(2) 0.023(2) 0.006(2) -0.005(2) 0.0039(15) -0.0044(17)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    Ce1 O1 7_655 2.390(4) y
    Ce1 O1 5 2.390(4) y
    Ce1 O2 3_755 2.406(4) y
    Ce1 O2 . 2.406(4) y
    Ce1 O4 2_664 2.462(3) y
    Ce1 O4 4_666 2.462(3) y
    Ce1 O4 3_655 2.735(3) y
    Ce1 O4 1_655 2.735(3) y
    Ce1 P1 . 3.2660(19) ?
    P1 O4 1_655 1.500(3) y
    P1 O4 3_655 1.500(3) y
    P1 O5 . 1.573(4) y
    P1 O5 3_755 1.573(4) y
    P2 O2 . 1.475(4) y
    P2 O1 1_565 1.483(4) y
    P2 O3 1_554 1.592(2) y
    P2 O5 1_565 1.593(4) y
    O1 P2 1_545 1.483(4) ?
    O1 Ce1 5_445 2.390(4) ?
    O3 P2 4_576 1.592(2) ?
    O3 P2 1_556 1.592(2) ?
    O4 P1 1_455 1.500(3) ?
    O4 Ce1 2_665 2.462(3) ?
    O4 Ce1 1_455 2.735(3) ?
    O5 P2 1_545 1.593(4) ?
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
    O1 Ce1 O1 7_655 5 136.3(2) ?
    O1 Ce1 O2 7_655 3_755 148.83(16) ?
    O1 Ce1 O2 5 3_755 74.81(14) ?
    O1 Ce1 O2 7_655 . 74.81(14) ?
    O1 Ce1 O2 5 . 148.83(16) ?
    O2 Ce1 O2 3_755 . 74.2(2) ?
    O1 Ce1 O4 7_655 2_664 94.56(11) ?
    O1 Ce1 O4 5 2_664 89.52(12) ?
    O2 Ce1 O4 3_755 2_664 82.00(12) ?
    O2 Ce1 O4 . 2_664 89.25(13) ?
    O1 Ce1 O4 7_655 4_666 89.52(12) ?
    O1 Ce1 O4 5 4_666 94.56(11) ?
    O2 Ce1 O4 3_755 4_666 89.25(13) ?
    O2 Ce1 O4 . 4_666 82.00(12) ?
    O4 Ce1 O4 2_664 4_666 169.05(16) ?
    O1 Ce1 O4 7_655 3_655 69.77(12) ?
    O1 Ce1 O4 5 3_655 71.56(13) ?
    O2 Ce1 O4 3_755 3_655 134.71(13) ?
    O2 Ce1 O4 . 3_655 135.74(13) ?
    O4 Ce1 O4 2_664 3_655 68.42(12) ?
    O4 Ce1 O4 4_666 3_655 122.52(8) ?
    O1 Ce1 O4 7_655 1_655 71.56(13) ?
    O1 Ce1 O4 5 1_655 69.77(12) ?
    O2 Ce1 O4 3_755 1_655 135.74(13) ?
    O2 Ce1 O4 . 1_655 134.71(13) ?
    O4 Ce1 O4 2_664 1_655 122.52(8) ?
    O4 Ce1 O4 4_666 1_655 68.42(12) ?
    O4 Ce1 O4 3_655 1_655 54.29(12) ?
    O1 Ce1 P1 7_655 . 68.16(11) ?
    O1 Ce1 P1 5 . 68.16(11) ?
    O2 Ce1 P1 3_755 . 142.91(11) ?
    O2 Ce1 P1 . . 142.91(11) ?
    O4 Ce1 P1 2_664 . 95.47(8) ?
    O4 Ce1 P1 4_666 . 95.47(8) ?
    O4 Ce1 P1 3_655 . 27.15(6) ?
    O4 Ce1 P1 1_655 . 27.15(6) ?
    O4 P1 O4 1_655 3_655 112.6(3) ?
    O4 P1 O5 1_655 . 106.69(18) ?
    O4 P1 O5 3_655 . 112.5(2) ?
    O4 P1 O5 1_655 3_755 112.5(2) ?
    O4 P1 O5 3_655 3_755 106.69(18) ?
    O5 P1 O5 . 3_755 105.8(3) ?
    O4 P1 Ce1 1_655 . 56.30(14) ?
    O4 P1 Ce1 3_655 . 56.30(14) ?
    O5 P1 Ce1 . . 127.12(15) ?
    O5 P1 Ce1 3_755 . 127.12(15) ?
    O2 P2 O1 . 1_565 119.7(3) ?
    O2 P2 O3 . 1_554 107.39(19) ?
    O1 P2 O3 1_565 1_554 111.9(2) ?
    O2 P2 O5 . 1_565 108.2(2) ?
    O1 P2 O5 1_565 1_565 107.4(2) ?
    O3 P2 O5 1_554 1_565 100.56(17) ?
    P2 O1 Ce1 1_545 5_445 167.6(3) ?
    P2 O2 Ce1 . . 146.1(2) ?
    P2 O3 P2 4_576 1_556 138.8(3) ?
    P1 O4 Ce1 1_455 2_665 148.8(2) ?
    P1 O4 Ce1 1_455 1_455 96.55(15) ?
    Ce1 O4 Ce1 2_665 1_455 110.79(13) ?
    P1 O5 P2 . 1_545 139.5(3) ?
data_global
_journal_date_recd_electronic     2007-01-31
_journal_date_accepted     2007-04-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      6
_journal_page_first     i138
_journal_page_last     i139
_journal_paper_category     EI
_journal_coeditor_code     WM2096
_publ_contact_author_name     'Jacqueline M. Cole'
_publ_contact_author_address
;
Cavendish Laboratory,
Department of Physics,
University of Cambridge,
J. J. Thomson Avenue,
Cambridge,
CB3 0HE. UK.
;
_publ_contact_author_email     jmc61@cam.ac.uk
_publ_contact_author_fax     '+44 (0)1223 338340'
_publ_contact_author_phone     '+44 (0)1223 337470'
_publ_section_title
;
C-type CeP₃O₉
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Cole, Jacqueline M.' ?
;
Cavendish Laboratory,
Department of Physics,
University of Cambridge,
J. J. Thomson Avenue,
Cambridge CB3 0HE
England
;
    'Ilieva, Dora'
;
Present address:
Center for Functional Genomics
Michael DeGroote School of Medicine
McMaster University
1200 Main Street
West Hamilton
ON
Canada L8N 3Z5
;
;
Institute of Physical Chemistry,
Bulgarian Academy of Sciences,
Acad. G. Bonchev Str. Bl. 11,
Sofia 1113,
Bulgaria
;
