##############################################################################
###                                                                        ###
###        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.                                        #
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# 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          #
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#                                                                            #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Sodium samarium tetrakis(polyphosphate)
;
_chemical_name_common     'sodium samarium polyphosphate'
_chemical_formula_moiety     ?
_chemical_formula_sum     'Na O12 P4 Sm'
_chemical_formula_structural     'Na Sm (P O3)4'
_chemical_formula_iupac     'Na Sm (P O3)4'
_chemical_formula_weight     489.22
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     7.1924(13)
_cell_length_b     13.091(2)
_cell_length_c     9.8480(17)
_cell_angle_alpha     90.00
_cell_angle_beta     90.396(10)
_cell_angle_gamma     90.00
_cell_volume     927.2(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2180
_cell_measurement_theta_min     2.0675
_cell_measurement_theta_max     27.4835
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.02
_exptl_crystal_size_min     0.02
_exptl_crystal_density_diffrn     3.504
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     916
_exptl_absorpt_coefficient_mu     7.138
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.3294
_exptl_absorpt_correction_T_max     0.8704
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator
                      'Rigaku Graphite Monochromator <b>DIFFRACTOMETER TYPE</b>'
_diffrn_measurement_device_type     'Rigaku Mercury70 CCD diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     14.6306
_diffrn_reflns_number     7036
_diffrn_reflns_av_R_equivalents     0.0409
_diffrn_reflns_av_sigmaI/netI     0.0406
_diffrn_reflns_theta_min     2.59
_diffrn_reflns_theta_max     27.47
_diffrn_reflns_theta_full     27.47
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F\^2\^ against ALL reflections. The weighted
R-factor wR and goodness of fit S are based on
F\^2\^, conventional R-factors R are based on F,
with F set to zero for negative F\^2\^. The threshold expression
of F\^2\^ > σ(F\^2\^) is used only for calculating
R-factors(gt) etc. and is not relevant to the choice of
reflections for refinement. R-factors based on F\^2\^ 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     2111
_reflns_number_gt     1868
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0457
_refine_ls_R_factor_gt     0.0365
_refine_ls_wR_factor_gt     0.0644
_refine_ls_wR_factor_ref     0.0677
_refine_ls_goodness_of_fit_ref     1.151
_refine_ls_restrained_S_all     1.151
_refine_ls_number_reflns     2111
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0639P)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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.376
_refine_diff_density_min     -0.803
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    'Na' 'Na' 0.0362 0.0249
                         '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'
    'Sm' 'Sm' -0.1638 3.4418
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku, 2004)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2004)'
_computing_data_reduction     'CrystalClear (Rigaku, 2004)'
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2004)'
_computing_publication_material     'SHELXTL (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
    Na Na1 -0.0002(4) 0.7220(2) 0.5648(3) 0.0210(6) Uani d . 1 . .
    Sm Sm1 0.51300(4) 0.71807(2) 0.47634(3) 0.00716(10) Uani d . 1 . .
    P P1 0.2493(2) 0.60065(11) 0.74392(15) 0.0064(3) Uani d . 1 . .
    P P2 0.8781(2) 0.61480(12) 0.26404(15) 0.0063(3) Uani d . 1 . .
    P P3 0.2690(2) 0.59026(12) 0.19783(15) 0.0065(3) Uani d . 1 . .
    P P4 0.6463(2) 0.62775(12) 0.80511(15) 0.0065(3) Uani d . 1 . .
    O O1 0.2374(6) 0.6610(3) 0.0824(4) 0.0117(9) Uani d . 1 . .
    O O2 0.7180(5) 0.7105(3) 0.8947(4) 0.0099(9) Uani d . 1 . .
    O O3 0.2829(6) 0.4784(3) 0.1343(4) 0.0091(9) Uani d . 1 . .
    O O4 0.8029(6) 0.6454(3) 0.3976(4) 0.0095(9) Uani d . 1 . .
    O O5 0.0936(6) 0.6652(3) 0.7951(4) 0.0103(9) Uani d . 1 . .
    O O6 0.0886(6) 0.5804(3) 0.2895(4) 0.0105(9) Uani d . 1 . .
    O O7 0.2159(6) 0.4860(3) 0.7898(4) 0.0098(9) Uani d . 1 . .
    O O8 0.6799(6) 0.6328(3) 0.6572(4) 0.0100(9) Uani d . 1 . .
    O O9 0.8672(6) 0.6896(3) 0.1519(4) 0.0105(9) Uani d . 1 . .
    O O10 0.2860(6) 0.6073(3) 0.5963(4) 0.0102(9) Uani d . 1 . .
    O O11 0.4284(6) 0.6243(3) 0.8331(4) 0.0082(9) Uani d . 1 . .
    O O12 0.4293(6) 0.6102(3) 0.2901(4) 0.0135(9) 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
    Na1 0.0172(14) 0.0309(16) 0.0149(12) 0.0063(13) -0.0028(11) 0.0029(12)
    Sm1 0.00640(16) 0.00857(15) 0.00651(15) -0.00002(13) 0.00033(11)
                                                                    -0.00033(13)
    P1 0.0049(7) 0.0065(7) 0.0078(7) -0.0001(6) -0.0001(6) -0.0006(6)
    P2 0.0055(7) 0.0053(7) 0.0082(7) 0.0002(6) 0.0012(6) 0.0002(6)
    P3 0.0046(7) 0.0064(7) 0.0084(7) 0.0013(6) 0.0000(6) -0.0001(6)
    P4 0.0053(7) 0.0059(7) 0.0084(7) -0.0007(6) 0.0001(6) -0.0007(6)
    O1 0.010(2) 0.013(2) 0.012(2) 0.0027(18) 0.0012(18) 0.0029(18)
    O2 0.005(2) 0.009(2) 0.016(2) -0.0013(17) -0.0032(17) -0.0044(18)
    O3 0.014(2) 0.005(2) 0.009(2) 0.0016(17) -0.0019(17) -0.0014(17)
    O4 0.007(2) 0.012(2) 0.009(2) 0.0009(17) 0.0012(17) -0.0007(17)
    O5 0.005(2) 0.013(2) 0.013(2) 0.0014(17) 0.0020(17) -0.0007(18)
    O6 0.008(2) 0.015(2) 0.008(2) -0.0019(18) 0.0034(17) 0.0022(18)
    O7 0.014(2) 0.005(2) 0.011(2) -0.0042(17) -0.0001(18) -0.0013(16)
    O8 0.010(2) 0.013(2) 0.0064(19) 0.0015(18) 0.0028(17) 0.0026(17)
    O9 0.011(2) 0.008(2) 0.012(2) 0.0023(17) 0.0018(18) 0.0028(17)
    O10 0.012(2) 0.010(2) 0.009(2) -0.0015(18) 0.0019(18) -0.0004(17)
    O11 0.007(2) 0.010(2) 0.0076(19) -0.0012(17) -0.0028(17) -0.0021(16)
    O12 0.008(2) 0.015(2) 0.017(2) -0.0020(18) -0.0044(18) -0.0047(18)
_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
    Na1 O4 1_455 2.386(5) ?
    Na1 O1 4_576 2.438(5) ?
    Na1 O2 4_575 2.468(5) ?
    Na1 O5 . 2.475(5) ?
    Na1 O10 . 2.565(5) ?
    Na1 O8 1_455 2.741(5) ?
    Na1 O9 4_576 3.005(5) ?
    Sm1 O9 4_576 2.362(4) ?
    Sm1 O12 . 2.389(4) ?
    Sm1 O8 . 2.415(4) ?
    Sm1 O5 4_675 2.423(4) ?
    Sm1 O4 . 2.424(4) ?
    Sm1 O2 4_575 2.449(4) ?
    Sm1 O1 4_676 2.486(4) ?
    Sm1 O10 . 2.488(4) ?
    P1 O10 . 1.482(4) y
    P1 O5 . 1.494(4) y
    P1 O11 . 1.584(4) y
    P1 O7 . 1.586(4) y
    P2 O9 . 1.477(4) y
    P2 O4 . 1.481(4) y
    P2 O7 3_666 1.574(4) y
    P2 O6 1_655 1.598(4) y
    P3 O1 . 1.482(4) y
    P3 O12 . 1.486(4) y
    P3 O6 . 1.591(4) y
    P3 O3 . 1.596(4) y
    P4 O8 . 1.479(4) y
    P4 O2 . 1.487(4) y
    P4 O11 . 1.594(4) y
    P4 O3 3_666 1.595(4) y
    O1 Na1 4_675 2.438(5) ?
    O1 Sm1 4_575 2.486(4) ?
    O2 Sm1 4_676 2.449(4) ?
    O2 Na1 4_676 2.468(5) ?
    O3 P4 3_666 1.595(4) ?
    O4 Na1 1_655 2.386(5) ?
    O5 Sm1 4_576 2.423(4) ?
    O6 P2 1_455 1.598(4) ?
    O7 P2 3_666 1.574(4) ?
    O8 Na1 1_655 2.741(5) ?
    O9 Sm1 4_675 2.362(4) ?
    O9 Na1 4_675 3.005(5) ?
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
    O4 Na1 O1 1_455 4_576 81.77(16) ?
    O4 Na1 O2 1_455 4_575 93.40(16) ?
    O1 Na1 O2 4_576 4_575 108.62(17) ?
    O4 Na1 O5 1_455 . 131.55(19) ?
    O1 Na1 O5 4_576 . 109.24(16) ?
    O2 Na1 O5 4_575 . 123.97(17) ?
    O4 Na1 O10 1_455 . 108.05(17) ?
    O1 Na1 O10 4_576 . 168.60(18) ?
    O2 Na1 O10 4_575 . 77.17(15) ?
    O5 Na1 O10 . . 60.02(14) ?
    O4 Na1 O8 1_455 1_455 63.56(14) ?
    O1 Na1 O8 4_576 1_455 65.92(15) ?
    O2 Na1 O8 4_575 1_455 156.55(17) ?
    O5 Na1 O8 . 1_455 78.01(15) ?
    O10 Na1 O8 . 1_455 112.69(17) ?
    O4 Na1 O9 1_455 4_576 151.14(16) ?
    O1 Na1 O9 4_576 4_576 114.66(17) ?
    O2 Na1 O9 4_575 4_576 59.56(14) ?
    O5 Na1 O9 . 4_576 67.70(14) ?
    O10 Na1 O9 . 4_576 59.17(13) ?
    O8 Na1 O9 1_455 4_576 143.89(15) ?
    P1 Na1 O9 . 4_576 60.64(10) ?
    O9 Sm1 O12 4_576 . 138.95(15) ?
    O9 Sm1 O8 4_576 . 85.27(14) ?
    O12 Sm1 O8 . . 114.50(15) ?
    O9 Sm1 O5 4_576 4_675 109.05(14) ?
    O12 Sm1 O5 . 4_675 82.37(15) ?
    O8 Sm1 O5 . 4_675 135.61(14) ?
    O9 Sm1 O4 4_576 . 145.34(14) ?
    O12 Sm1 O4 . . 74.63(14) ?
    O8 Sm1 O4 . . 68.31(13) ?
    O5 Sm1 O4 4_675 . 78.51(14) ?
    O9 Sm1 O2 4_576 4_575 69.92(14) ?
    O12 Sm1 O2 . 4_575 76.16(14) ?
    O8 Sm1 O2 . 4_575 147.54(13) ?
    O5 Sm1 O2 4_675 4_575 74.25(14) ?
    O4 Sm1 O2 . 4_575 142.17(13) ?
    O9 Sm1 O1 4_576 4_676 69.91(14) ?
    O12 Sm1 O1 . 4_676 149.17(14) ?
    O8 Sm1 O1 . 4_676 70.50(14) ?
    O5 Sm1 O1 4_675 4_676 75.54(14) ?
    O4 Sm1 O1 . 4_676 80.05(14) ?
    O2 Sm1 O1 4_575 4_676 116.94(14) ?
    O9 Sm1 O10 4_576 . 69.79(14) ?
    O12 Sm1 O10 . . 81.81(14) ?
    O8 Sm1 O10 . . 72.84(14) ?
    O5 Sm1 O10 4_675 . 151.45(14) ?
    O4 Sm1 O10 . . 119.46(14) ?
    O2 Sm1 O10 4_575 . 78.97(14) ?
    O1 Sm1 O10 4_676 . 126.71(13) ?
    O10 P1 O5 . . 115.9(2) ?
    O10 P1 O11 . . 112.5(2) ?
    O5 P1 O11 . . 108.1(2) ?
    O10 P1 O7 . . 111.3(2) ?
    O5 P1 O7 . . 108.9(2) ?
    O11 P1 O7 . . 98.7(2) ?
    O9 P2 O4 . . 117.8(2) ?
    O9 P2 O7 . 3_666 106.5(2) ?
    O4 P2 O7 . 3_666 111.6(2) ?
    O9 P2 O6 . 1_655 110.5(2) ?
    O4 P2 O6 . 1_655 106.8(2) ?
    O7 P2 O6 3_666 1_655 102.8(2) ?
    O1 P3 O12 . . 118.2(3) ?
    O1 P3 O6 . . 111.4(2) ?
    O12 P3 O6 . . 107.4(2) ?
    O1 P3 O3 . . 106.4(2) ?
    O12 P3 O3 . . 110.5(2) ?
    O6 P3 O3 . . 101.6(2) ?
    O8 P4 O2 . . 119.5(3) ?
    O8 P4 O11 . . 109.8(2) ?
    O2 P4 O11 . . 104.8(2) ?
    O8 P4 O3 . 3_666 110.7(2) ?
    O2 P4 O3 . 3_666 107.7(2) ?
    O11 P4 O3 . 3_666 102.9(2) ?
    P3 O1 Sm1 . 4_575 144.7(2) ?
    Na1 O1 Sm1 4_675 4_575 94.05(16) ?
    P4 O2 Sm1 . 4_676 140.3(2) ?
    P4 O2 Na1 . 4_676 116.4(2) ?
    Sm1 O2 Na1 4_676 4_676 101.18(16) ?
    P4 O3 P3 3_666 . 132.3(3) ?
    P2 O4 Na1 . 1_655 120.5(2) ?
    P2 O4 Sm1 . . 135.3(2) ?
    Na1 O4 Sm1 1_655 . 97.01(16) ?
    P1 O5 Sm1 . 4_576 142.1(2) ?
    P1 O5 Na1 . . 93.5(2) ?
    Sm1 O5 Na1 4_576 . 114.88(18) ?
    P3 O6 P2 . 1_455 131.6(3) ?
    P2 O7 P1 3_666 . 139.8(3) ?
    P4 O8 Sm1 . . 131.5(2) ?
    P4 O8 Na1 . 1_655 119.3(2) ?
    Sm1 O8 Na1 . 1_655 88.43(14) ?
    P2 O9 Sm1 . 4_675 149.9(3) ?
    P2 O9 Na1 . 4_675 120.7(2) ?
    Sm1 O9 Na1 4_675 4_675 89.30(14) ?
    P1 O10 Sm1 . . 128.5(2) ?
    P1 O10 Na1 . . 90.3(2) ?
    Sm1 O10 Na1 . . 97.49(15) ?
    P1 O11 P4 . . 135.0(3) ?
    P3 O12 Sm1 . . 139.8(3) ?
data_global
_journal_date_recd_electronic     2010-06-02
_journal_date_accepted     2010-06-12
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      7
_journal_page_first     i53
_journal_page_last     i53
_journal_paper_category     QI
_journal_coeditor_code     WM2360
_publ_contact_author_name     'Dan Zhao'
_publ_contact_author_address
;
Department of Physics and Chemistry, Henan Polytechnic University, Jiaozuo,
 Henan 454000, People's Republic of China
;
_publ_contact_author_email     'iamzd@hpu.edu.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Sodium samarium tetrakis(polyphosphate), NaSm(PO₃)₄
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zhao, Dan' .
;
Department of Physics and Chemistry, Henan Polytechnic University, Jiaozuo,
Henan 454000, People's Republic of China
;
    'Zhang, Lina' .
;
Department of Physics and Chemistry, Henan Polytechnic University, Jiaozuo,
Henan 454000, People's Republic of China
;
    'Li, Feifei' .
;
Department of Physics and Chemistry, Henan Polytechnic University, Jiaozuo,
Henan 454000, People's Republic of China
;
