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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 2.4.    #
#                                                                            #
# 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/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Sodium scandium diphosphate
;
_chemical_name_common     'sodium scandium diphosphate'
_chemical_formula_moiety     ?
_chemical_formula_sum     'Na O7 P2 Sc'
_chemical_formula_structural     'Na Sc (P2 O7)'
_chemical_formula_iupac     'Na Sc P2 O7'
_chemical_formula_weight     241.89
_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     8.9044(18)
_cell_length_b     5.3300(11)
_cell_length_c     12.516(3)
_cell_angle_alpha     90.00
_cell_angle_beta     104.11(3)
_cell_angle_gamma     90.00
_cell_volume     576.1(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5348
_cell_measurement_theta_min     4.18
_cell_measurement_theta_max     27.15
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'platy to fibrous fragment'
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     2.789
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     472
_exptl_absorpt_coefficient_mu     1.891
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis CCD; Oxford Diffraction, 2003)'
_exptl_absorpt_correction_T_min     0.067
_exptl_absorpt_correction_T_max     0.093
_exptl_special_details
;
;
_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     graphite
_diffrn_measurement_device_type     'Kuma KM-4-CCD'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     0.06
_diffrn_reflns_number     5082
_diffrn_reflns_av_R_equivalents     0.0278
_diffrn_reflns_av_sigmaI/netI     0.0165
_diffrn_reflns_theta_min     4.18
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     24.99
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -4
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     1018
_reflns_number_gt     932
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0282
_refine_ls_R_factor_gt     0.0253
_refine_ls_wR_factor_gt     0.0804
_refine_ls_wR_factor_ref     0.0823
_refine_ls_goodness_of_fit_ref     1.184
_refine_ls_restrained_S_all     1.184
_refine_ls_number_reflns     1018
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.089P] where P=(Fo^2^+2Fc^2^)/3'
_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     0.459
_refine_diff_density_min     -0.464
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.080(5)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
;
?
;
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'
    'Sc' 'Sc' 0.2519 0.3716
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement     'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ATOMS (Dowty, 2003)'
_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
    Sc Sc 0.26720(5) 0.26098(7) 0.52783(4) 0.0137(2) Uani d . 1 . .
    P P1 -0.06473(7) 0.22372(11) 0.61678(5) 0.0140(2) Uani d . 1 . .
    P P2 0.52089(7) 0.25413(10) 0.35283(5) 0.0139(2) Uani d . 1 . .
    Na Na 0.35939(11) 0.23101(18) 0.81018(9) 0.0278(3) Uani d . 1 . .
    O O1 0.39845(17) 0.4953(3) 0.65350(12) 0.0177(4) Uani d . 1 . .
    O O2 0.36250(17) -0.0381(3) 0.63494(13) 0.0182(4) Uani d . 1 . .
    O O3 0.4256(2) 0.2456(3) 0.43658(14) 0.0210(4) Uani d . 1 . .
    O O4 0.10881(19) 0.2727(3) 0.63286(14) 0.0187(4) Uani d . 1 . .
    O O5 0.39984(18) 0.2187(3) 0.23463(13) 0.0175(4) Uani d . 1 . .
    O O6 -0.16444(17) 0.4047(3) 0.53739(12) 0.0220(4) Uani d . 1 . .
    O O7 -0.10300(18) -0.0507(3) 0.58783(12) 0.0190(4) 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
    Sc 0.0124(3) 0.0152(3) 0.0135(3) 0.00023(15) 0.0032(2) 0.00014(16)
    P1 0.0126(4) 0.0155(4) 0.0136(4) -0.0001(2) 0.0025(3) -0.0002(2)
    P2 0.0127(4) 0.0156(4) 0.0134(4) 0.0001(2) 0.0033(3) 0.0003(2)
    Na 0.0270(7) 0.0245(7) 0.0318(7) -0.0010(4) 0.0069(5) 0.0003(4)
    O1 0.0189(8) 0.0161(9) 0.0173(8) -0.0021(6) 0.0028(6) 0.0000(6)
    O2 0.0190(8) 0.0172(9) 0.0190(8) 0.0026(6) 0.0055(6) 0.0014(7)
    O3 0.0208(8) 0.0240(11) 0.0196(10) 0.0009(6) 0.0077(7) 0.0001(6)
    O4 0.0160(8) 0.0238(10) 0.0175(9) -0.0013(6) 0.0062(7) -0.0020(6)
    O5 0.0149(9) 0.0220(10) 0.0156(9) -0.0018(6) 0.0037(7) 0.0005(6)
    O6 0.0240(9) 0.0188(10) 0.0215(8) 0.0020(7) 0.0022(7) 0.0026(7)
    O7 0.0205(8) 0.0168(9) 0.0193(8) -0.0009(7) 0.0041(6) -0.0006(7)
_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
    Sc O3 . 2.0217(19) y
    Sc O6 3_566 2.0770(17) y
    Sc O7 3_556 2.1112(17) y
    Sc O1 . 2.1220(16) y
    Sc O2 . 2.1220(16) y
    Sc O4 . 2.1506(18) y
    P1 O6 . 1.5088(17) y
    P1 O7 . 1.5254(17) y
    P1 O4 . 1.5313(18) y
    P1 O5 4_566 1.6114(17) y
    P2 O3 . 1.5013(19) y
    P2 O1 3_666 1.5278(16) y
    P2 O2 3_656 1.5332(16) y
    P2 O5 . 1.6151(17) y
    Na O1 . 2.5066(18) ?
    Na O7 2_556 2.5176(19) ?
    Na O4 2_546 2.5410(19) ?
    Na O2 2_556 2.5597(19) ?
    Na O2 . 2.6264(19) ?
    Na O4 . 2.746(2) ?
    Na O1 2_546 2.7505(19) ?
    Na O4 2_556 2.9710(19) ?
    Na O6 4_666 2.992(2) ?
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
    O3 Sc O6 . 3_566 96.54(6) ?
    O3 Sc O7 . 3_556 93.04(7) ?
    O6 Sc O7 3_566 3_556 91.19(6) ?
    O3 Sc O1 . . 96.23(7) ?
    O6 Sc O1 3_566 . 84.07(7) ?
    O7 Sc O1 3_556 . 170.01(6) ?
    O3 Sc O2 . . 95.73(6) ?
    O6 Sc O2 3_566 . 164.29(6) ?
    O7 Sc O2 3_556 . 97.93(7) ?
    O1 Sc O2 . . 84.87(7) ?
    O3 Sc O4 . . 176.82(7) ?
    O6 Sc O4 3_566 . 85.62(6) ?
    O7 Sc O4 3_556 . 89.25(6) ?
    O1 Sc O4 . . 81.63(6) ?
    O2 Sc O4 . . 81.75(6) ?
    O6 P1 O7 . . 113.28(9) ?
    O6 P1 O4 . . 112.98(9) ?
    O7 P1 O4 . . 110.77(9) ?
    O6 P1 O5 . 4_566 105.42(9) ?
    O7 P1 O5 . 4_566 108.54(9) ?
    O4 P1 O5 . 4_566 105.29(10) ?
    O3 P2 O1 . 3_666 114.55(9) ?
    O3 P2 O2 . 3_656 113.07(9) ?
    O1 P2 O2 3_666 3_656 110.27(9) ?
    O3 P2 O5 . . 105.75(10) ?
    O1 P2 O5 3_666 . 105.78(9) ?
    O2 P2 O5 3_656 . 106.74(9) ?
    O1 Na O7 . 2_556 82.54(6) ?
    O1 Na O4 . 2_546 137.09(7) ?
    O7 Na O4 2_556 2_546 106.18(6) ?
    O1 Na O2 . 2_556 101.72(6) ?
    O7 Na O2 2_556 2_556 105.53(6) ?
    O4 Na O2 2_546 2_556 115.31(6) ?
    O1 Na O2 . . 67.77(6) ?
    O7 Na O2 2_556 . 119.51(6) ?
    O4 Na O2 2_546 . 71.71(6) ?
    O2 Na O2 2_556 . 130.74(5) ?
    O1 Na O4 . . 64.06(6) ?
    O7 Na O4 2_556 . 143.35(6) ?
    O4 Na O4 2_546 . 108.52(6) ?
    O2 Na O4 2_556 . 69.49(6) ?
    O2 Na O4 . . 62.69(6) ?
    O1 Na O1 . 2_546 131.81(5) ?
    O7 Na O1 2_556 2_546 141.08(7) ?
    O4 Na O1 2_546 2_546 63.57(5) ?
    O2 Na O1 2_556 2_546 56.31(6) ?
    O2 Na O1 . 2_546 93.88(6) ?
    O4 Na O1 . 2_546 67.92(5) ?
    O1 Na O4 . 2_556 67.56(5) ?
    O7 Na O4 2_556 2_556 53.79(5) ?
    O4 Na O4 2_546 2_556 150.38(8) ?
    O2 Na O4 2_556 2_556 60.19(5) ?
    O2 Na O4 . 2_556 135.34(6) ?
    O4 Na O4 . 2_556 97.26(6) ?
    O1 Na O4 2_546 2_556 116.03(6) ?
    O1 Na O6 . 4_666 159.25(6) ?
    O7 Na O6 2_556 4_666 83.21(6) ?
    O4 Na O6 2_546 4_666 61.94(5) ?
    O2 Na O6 2_556 4_666 67.85(6) ?
    O2 Na O6 . 4_666 132.80(6) ?
    O4 Na O6 . 4_666 123.78(6) ?
    O1 Na O6 2_546 4_666 58.46(5) ?
    O4 Na O6 2_556 4_666 91.81(5) ?
    P1 O5 P2 4_665 . 125.47(10) y
data_global
_journal_date_recd_electronic     2009-10-26
_journal_date_accepted     2009-11-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     12
_journal_page_first     i86
_journal_page_last     i86
_journal_paper_category     QI
_journal_coeditor_code     WM2274
_publ_contact_author_name     'Jan Cemp\'irek'
_publ_contact_author_address
;
Moravian Museum, Department of Mineralogy and Petrography, Zeln\'y trh 6,
65937
Brno,
Czech Republic
;
_publ_contact_author_email     'jcemp@sci.muni.cz'
_publ_contact_author_fax     '+420 533435325'
_publ_contact_author_phone     '+420 533435216'
_publ_section_title
;
Sodium scandium diphosphate, NaScP~2~O~7~, isotypic with \a-NaTi(III)P~2~O~7~
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Cemp\'irek, Jan' .
;
Moravian Museum, Department of Mineralogy and Petrography, Zeln\'y trh 6,
65937 Brno,
Czech Republic
;
    '\<Skoda, Radek' .
;
Masaryk University, Institute of Geological Sciences, Kotl\'a\<rsk\'a 2
61137 Brno,
Czech Republic
;
    '\<Z\'ak, Zdirad' .
;
Masaryk University, Department of Inorganic Chemistry, Kotl\'a\<rsk\'a 2
61137 Brno, Czech Republic
;