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A new polymorph of caesium praseodymium polyphosphate, CsPr(PO3)4, features PrO8 polyhedra sharing O atoms with PO4 groups, yielding a three-dimensional framework. The latter delimits inter­secting channels in which the Cs ions are located.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807016455/fi2030sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807016455/fi2030Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](P-O)= 0.003 Å
  • R factor = 0.025
  • wR factor = 0.062
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXL97.

caesium praseodymium polyphosphate top
Crystal data top
CsPr(PO3)4F(000) = 1080
Mr = 589.70Dx = 3.811 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 10.4938 (3) Åθ = 3.2–20.5°
b = 9.0744 (2) ŵ = 8.92 mm1
c = 11.2525 (5) ÅT = 298 K
β = 106.414 (2)°Prism, green
V = 1027.85 (6) Å30.14 × 0.13 × 0.13 mm
Z = 4
Data collection top
Enraf–Nonius CAD-4
diffractometer
2339 independent reflections
Radiation source: fine-focus sealed tube2211 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
Detector resolution: 9 pixels mm-1θmax = 27.5°, θmin = 2.3°
ω/2θ scansh = 1313
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 1011
Tmin = 0.314, Tmax = 0.320l = 1414
3875 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.025 w = 1/[σ2(Fo2) + (0.0248P)2 + 2.2899P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.062(Δ/σ)max = 0.001
S = 1.16Δρmax = 1.39 e Å3
2339 reflectionsΔρmin = 2.29 e Å3
164 parametersExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0305 (7)
Special details top

Geometry. 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.

Refinement. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pr0.000962 (19)0.77402 (2)0.318652 (18)0.00522 (11)
Cs0.18383 (3)1.06568 (3)0.03998 (2)0.01906 (12)
P10.03981 (10)1.17615 (10)0.36311 (9)0.0058 (2)
P20.14267 (10)0.40572 (11)0.24018 (9)0.0060 (2)
P30.32623 (10)0.89786 (11)0.52429 (9)0.0060 (2)
P40.25280 (9)1.03016 (10)0.28397 (9)0.0057 (2)
O10.0375 (3)1.0379 (3)0.3303 (3)0.0112 (6)
O20.0599 (3)1.2461 (3)0.4861 (3)0.0120 (6)
O30.1854 (3)1.1589 (3)0.3438 (3)0.0090 (5)
O40.0205 (3)0.2943 (3)0.2549 (3)0.0085 (6)
O50.1004 (3)0.5355 (3)0.3222 (3)0.0115 (6)
O60.2597 (3)0.3209 (3)0.2515 (3)0.0127 (6)
O70.1648 (3)0.4493 (3)0.0990 (3)0.0126 (6)
O80.1874 (3)0.8441 (3)0.4872 (3)0.0123 (6)
O90.4324 (3)0.7942 (3)0.5918 (3)0.0103 (6)
O100.3586 (3)0.9605 (3)0.4028 (2)0.0080 (5)
O110.3284 (3)1.0979 (3)0.2051 (3)0.0106 (6)
O120.1489 (3)0.9202 (3)0.2235 (3)0.0098 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pr0.00547 (14)0.00532 (15)0.00486 (14)0.00039 (7)0.00145 (9)0.00069 (7)
Cs0.02223 (18)0.02460 (18)0.00956 (16)0.00475 (11)0.00321 (12)0.00150 (10)
P10.0063 (5)0.0055 (4)0.0055 (4)0.0006 (4)0.0014 (4)0.0001 (4)
P20.0061 (5)0.0060 (4)0.0055 (5)0.0005 (4)0.0009 (4)0.0005 (4)
P30.0067 (5)0.0068 (4)0.0040 (4)0.0003 (4)0.0010 (4)0.0005 (4)
P40.0060 (4)0.0066 (4)0.0050 (4)0.0002 (4)0.0025 (4)0.0006 (4)
O10.0092 (13)0.0098 (13)0.0147 (14)0.0012 (11)0.0034 (12)0.0022 (12)
O20.0140 (15)0.0160 (13)0.0061 (14)0.0008 (12)0.0028 (12)0.0010 (11)
O30.0076 (13)0.0081 (12)0.0119 (13)0.0009 (11)0.0037 (11)0.0012 (11)
O40.0082 (13)0.0091 (12)0.0085 (13)0.0046 (11)0.0027 (11)0.0020 (11)
O50.0155 (14)0.0102 (13)0.0094 (13)0.0022 (12)0.0044 (12)0.0005 (11)
O60.0078 (13)0.0116 (14)0.0180 (15)0.0033 (11)0.0026 (12)0.0057 (12)
O70.0189 (15)0.0105 (13)0.0064 (13)0.0008 (12)0.0005 (12)0.0013 (11)
O80.0093 (14)0.0191 (15)0.0081 (13)0.0043 (12)0.0015 (11)0.0008 (12)
O90.0111 (14)0.0093 (13)0.0104 (14)0.0032 (11)0.0028 (12)0.0005 (11)
O100.0067 (12)0.0108 (12)0.0069 (13)0.0005 (11)0.0026 (11)0.0016 (11)
O110.0110 (14)0.0128 (13)0.0098 (14)0.0005 (11)0.0061 (11)0.0000 (11)
O120.0108 (14)0.0126 (13)0.0069 (13)0.0028 (11)0.0041 (11)0.0022 (11)
Geometric parameters (Å, º) top
Pr—O82.394 (3)P2—O71.589 (3)
Pr—O52.417 (3)P2—O41.605 (3)
Pr—O12.438 (3)P2—Csv3.7531 (10)
Pr—O2i2.462 (3)P2—Csxi3.7726 (10)
Pr—O6ii2.467 (3)P3—O81.480 (3)
Pr—O11iii2.470 (3)P3—O91.491 (3)
Pr—O122.501 (3)P3—O101.603 (3)
Pr—O9iv2.526 (3)P3—O7vi1.611 (3)
Pr—Cs4.1426 (4)P3—Csvi4.2126 (11)
Pr—Csv4.4912 (4)P4—O111.481 (3)
Pr—Csvi4.6894 (4)P4—O121.492 (3)
Cs—O12vii3.092 (3)P4—O101.606 (3)
Cs—O5ii3.097 (3)P4—O31.609 (3)
Cs—O2viii3.098 (3)P4—Csvii3.6163 (10)
Cs—O11vii3.122 (3)O2—Pri2.462 (3)
Cs—O13.203 (3)O2—Csx3.098 (3)
Cs—O4ix3.278 (3)O3—Csx3.360 (3)
Cs—O3viii3.360 (3)O4—P1xi1.612 (3)
Cs—O6ii3.403 (3)O4—Csxi3.278 (3)
Cs—O9iv3.478 (3)O5—Csv3.097 (3)
Cs—O7ix3.539 (3)O6—Prv2.467 (3)
Cs—O6ix3.568 (3)O6—Csv3.403 (3)
Cs—P4vii3.6163 (10)O6—Csxi3.568 (3)
P1—O11.482 (3)O7—P3iv1.611 (3)
P1—O21.483 (3)O7—Csxi3.539 (3)
P1—O31.610 (3)O9—Prvi2.526 (3)
P1—O4ix1.612 (3)O9—Csvi3.478 (3)
P1—Csx3.8207 (10)O11—Prxii2.470 (3)
P2—O51.485 (3)O11—Csvii3.122 (3)
P2—O61.485 (3)O12—Csvii3.092 (3)
O8—Pr—O5119.32 (10)O4ix—Cs—O6ix42.78 (7)
O8—Pr—O178.88 (10)O3viii—Cs—O6ix80.14 (7)
O5—Pr—O1142.99 (9)O6ii—Cs—O6ix81.291 (7)
O8—Pr—O2i70.89 (10)O9iv—Cs—O6ix129.16 (7)
O5—Pr—O2i72.10 (10)O7ix—Cs—O6ix41.21 (7)
O1—Pr—O2i86.34 (10)O12vii—Cs—P4vii24.12 (5)
O8—Pr—O6ii137.97 (10)O5ii—Cs—P4vii121.14 (6)
O5—Pr—O6ii75.11 (10)O2viii—Cs—P4vii91.15 (6)
O1—Pr—O6ii71.19 (9)O11vii—Cs—P4vii23.98 (5)
O2i—Pr—O6ii78.28 (10)O1—Cs—P4vii155.63 (5)
O8—Pr—O11iii78.60 (10)O4ix—Cs—P4vii144.06 (5)
O5—Pr—O11iii76.00 (9)O3viii—Cs—P4vii65.70 (5)
O1—Pr—O11iii141.00 (9)O6ii—Cs—P4vii120.92 (5)
O2i—Pr—O11iii115.29 (10)O9iv—Cs—P4vii84.49 (5)
O6ii—Pr—O11iii141.89 (9)O7ix—Cs—P4vii114.23 (5)
O8—Pr—O1274.39 (9)O6ix—Cs—P4vii144.06 (5)
O5—Pr—O12144.22 (9)O1—P1—O2121.18 (18)
O1—Pr—O1268.55 (9)O1—P1—O3110.95 (16)
O2i—Pr—O12140.36 (9)O2—P1—O3106.11 (17)
O6ii—Pr—O12118.49 (10)O1—P1—O4ix107.72 (16)
O11iii—Pr—O1274.94 (9)O2—P1—O4ix110.04 (16)
O8—Pr—O9iv143.26 (9)O3—P1—O4ix98.48 (15)
O5—Pr—O9iv78.23 (9)O1—P1—Csx158.39 (12)
O1—Pr—O9iv106.92 (10)O2—P1—Csx50.56 (12)
O2i—Pr—O9iv144.31 (10)O3—P1—Csx61.33 (10)
O6ii—Pr—O9iv75.25 (10)O4ix—P1—Csx93.66 (11)
O11iii—Pr—O9iv74.95 (9)O1—P1—Cs53.26 (12)
O12—Pr—O9iv74.43 (9)O2—P1—Cs151.44 (13)
O8—Pr—Cs122.20 (7)O3—P1—Cs101.27 (11)
O5—Pr—Cs118.08 (7)O4ix—P1—Cs57.10 (11)
O1—Pr—Cs50.51 (7)Csx—P1—Cs145.04 (3)
O2i—Pr—Cs122.61 (7)O5—P2—O6117.86 (18)
O6ii—Pr—Cs55.19 (7)O5—P2—O7110.96 (16)
O11iii—Pr—Cs122.01 (7)O6—P2—O7108.88 (17)
O12—Pr—Cs63.37 (7)O5—P2—O4110.23 (16)
O9iv—Pr—Cs56.84 (7)O6—P2—O4108.71 (16)
O8—Pr—Csv110.65 (7)O7—P2—O498.42 (16)
O5—Pr—Csv40.86 (7)O5—P2—Csv53.07 (12)
O1—Pr—Csv104.12 (7)O6—P2—Csv64.99 (12)
O2i—Pr—Csv41.22 (7)O7—P2—Csv126.97 (12)
O6ii—Pr—Csv52.38 (7)O4—P2—Csv134.30 (11)
O11iii—Pr—Csv113.47 (7)O5—P2—Csxi169.62 (13)
O12—Pr—Csv170.61 (7)O6—P2—Csxi70.68 (12)
O9iv—Pr—Csv103.11 (7)O7—P2—Csxi69.31 (11)
Cs—Pr—Csv107.566 (6)O4—P2—Csxi59.96 (11)
O8—Pr—Csvi57.18 (7)Csv—P2—Csxi135.63 (3)
O5—Pr—Csvi69.52 (7)O8—P3—O9118.03 (17)
O1—Pr—Csvi136.03 (7)O8—P3—O10107.77 (16)
O2i—Pr—Csvi78.41 (7)O9—P3—O10110.50 (16)
O6ii—Pr—Csvi142.13 (7)O8—P3—O7vi109.78 (17)
O11iii—Pr—Csvi37.63 (7)O9—P3—O7vi110.60 (17)
O12—Pr—Csvi98.38 (7)O10—P3—O7vi98.33 (15)
O9iv—Pr—Csvi109.41 (7)O8—P3—Csvi69.41 (12)
Cs—Pr—Csvi158.599 (9)O9—P3—Csvi51.18 (12)
Csv—Pr—Csvi90.987 (7)O10—P3—Csvi113.80 (11)
O12vii—Cs—O5ii141.76 (8)O7vi—P3—Csvi146.75 (11)
O12vii—Cs—O2viii96.95 (7)O11—P4—O12116.76 (17)
O5ii—Cs—O2viii55.22 (7)O11—P4—O10107.51 (16)
O12vii—Cs—O11vii48.09 (7)O12—P4—O10111.10 (16)
O5ii—Cs—O11vii99.13 (7)O11—P4—O3108.83 (16)
O2viii—Cs—O11vii84.90 (8)O12—P4—O3109.00 (16)
O12vii—Cs—O1145.99 (7)O10—P4—O3102.68 (15)
O5ii—Cs—O171.95 (7)O11—P4—Csvii58.94 (12)
O2viii—Cs—O1112.49 (7)O12—P4—Csvii57.83 (11)
O11vii—Cs—O1146.81 (7)O10—P4—Csvii129.68 (11)
O12vii—Cs—O4ix120.14 (7)O3—P4—Csvii127.61 (11)
O5ii—Cs—O4ix89.47 (7)P1—O1—Pr139.21 (17)
O2viii—Cs—O4ix92.27 (7)P1—O1—Cs104.97 (14)
O11vii—Cs—O4ix167.10 (7)Pr—O1—Cs93.51 (9)
O1—Cs—O4ix45.36 (7)P1—O2—Pri142.88 (18)
O12vii—Cs—O3viii58.41 (7)P1—O2—Csx107.75 (15)
O5ii—Cs—O3viii100.02 (7)Pri—O2—Csx107.21 (10)
O2viii—Cs—O3viii44.81 (7)P4—O3—P1132.29 (19)
O11vii—Cs—O3viii76.53 (7)P4—O3—Csx131.99 (14)
O1—Cs—O3viii135.86 (7)P1—O3—Csx93.80 (12)
O4ix—Cs—O3viii92.59 (7)P2—O4—P1xi128.93 (19)
O12vii—Cs—O6ii141.21 (7)P2—O4—Csxi94.97 (12)
O5ii—Cs—O6ii45.77 (7)P1xi—O4—Csxi98.52 (12)
O2viii—Cs—O6ii100.61 (7)P2—O5—Pr139.10 (17)
O11vii—Cs—O6ii99.37 (7)P2—O5—Csv104.41 (14)
O1—Cs—O6ii51.11 (7)Pr—O5—Csv108.44 (10)
O4ix—Cs—O6ii93.51 (7)P2—O6—Prv149.40 (17)
O3viii—Cs—O6ii145.11 (7)P2—O6—Csv91.72 (13)
O12vii—Cs—O9iv93.95 (7)Prv—O6—Csv88.29 (8)
O5ii—Cs—O9iv95.99 (7)P2—O6—Csxi86.20 (13)
O2viii—Cs—O9iv142.62 (7)Prv—O6—Csxi94.41 (9)
O11vii—Cs—O9iv76.20 (7)Csv—O6—Csxi177.26 (9)
O1—Cs—O9iv73.19 (7)P2—O7—P3iv134.9 (2)
O4ix—Cs—O9iv112.65 (7)P2—O7—Csxi85.85 (12)
O3viii—Cs—O9iv150.18 (7)P3iv—O7—Csxi139.20 (15)
O6ii—Cs—O9iv52.58 (7)P3—O8—Pr146.08 (17)
O12vii—Cs—O7ix97.10 (7)P3—O9—Prvi128.90 (17)
O5ii—Cs—O7ix90.19 (7)P3—O9—Csvi109.30 (14)
O2viii—Cs—O7ix59.61 (8)Prvi—O9—Csvi85.72 (8)
O11vii—Cs—O7ix128.40 (7)P3—O10—P4125.87 (17)
O1—Cs—O7ix84.29 (7)P4—O11—Prxii149.40 (18)
O4ix—Cs—O7ix41.33 (7)P4—O11—Csvii97.09 (13)
O3viii—Cs—O7ix51.87 (7)Prxii—O11—Csvii113.47 (10)
O6ii—Cs—O7ix121.62 (7)P4—O12—Pr128.42 (16)
O9iv—Cs—O7ix153.36 (7)P4—O12—Csvii98.05 (13)
O12vii—Cs—O6ix136.23 (7)Pr—O12—Csvii133.52 (10)
O5ii—Cs—O6ix52.48 (7)P4—O12—Cs117.45 (14)
O2viii—Cs—O6ix55.09 (7)Pr—O12—Cs80.13 (7)
O11vii—Cs—O6ix138.90 (7)Csvii—O12—Cs78.57 (6)
O1—Cs—O6ix60.24 (7)
Symmetry codes: (i) x, y+2, z+1; (ii) x1/2, y+1/2, z+1/2; (iii) x+1/2, y1/2, z+1/2; (iv) x1/2, y+3/2, z1/2; (v) x1/2, y1/2, z+1/2; (vi) x+1/2, y+3/2, z+1/2; (vii) x, y+2, z; (viii) x1/2, y+5/2, z1/2; (ix) x, y+1, z; (x) x+1/2, y+5/2, z+1/2; (xi) x, y1, z; (xii) x+1/2, y+1/2, z+1/2.
 

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