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The title compound, {[Nd(C2HF2O2)3(H2O)2]·H2O}n, was synthesized by the reaction of Nd2O3 with difluoro­acetic acid in water. The compound consists of chains, running along the b axis. The Nd3+ ion is coordinated by eight O atoms, giving a distorted square anti­prism.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045910/sg2083sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045910/sg2083Isup2.hkl
Contains datablock I

CCDC reference: 630455

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.026
  • wR factor = 0.064
  • Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C12
Alert level C PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.92 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Nd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.13 Ratio
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: IPDS Software (Stoe & Cie, 1998); cell refinement: IPDS Software; data reduction: IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.

catena-Poly[[diaquaneodymium(III)]bis(µ-difluoroacetato- κ2O:O')[diaquaneodymium(III)]tetrakis(µ-difluoroacetato-κ2O:O')] monohydrate] top
Crystal data top
[Nd(C2HF2O2)3(H2O)2]·H2OZ = 2
Mr = 483.37F(000) = 462
Triclinic, P1Dx = 2.337 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.405 (2) ÅCell parameters from 8000 reflections
b = 9.508 (3) Åθ = 2.5–25.8°
c = 9.639 (3) ŵ = 3.90 mm1
α = 66.67 (3)°T = 293 K
β = 79.34 (3)°Block, violet
γ = 77.74 (3)°0.22 × 0.13 × 0.13 mm
V = 686.8 (4) Å3
Data collection top
Stoe IPDS area-detector
diffractometer
2246 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.042
Graphite monochromatorθmax = 26.1°, θmin = 2.3°
φ scansh = 1010
9819 measured reflectionsk = 1111
2512 independent reflectionsl = 1111
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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0443P)2]
where P = (Fo2 + 2Fc2)/3
2512 reflections(Δ/σ)max = 0.001
199 parametersΔρmax = 0.69 e Å3
0 restraintsΔρmin = 1.20 e Å3
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
Nd10.51780 (3)0.74338 (3)0.95909 (2)0.01926 (9)
O110.6703 (4)0.6931 (4)0.7303 (4)0.0338 (8)
O120.6063 (5)0.4555 (5)0.8373 (4)0.0453 (10)
C110.6718 (5)0.5620 (6)0.7318 (5)0.0246 (10)
C120.7621 (6)0.5203 (7)0.5972 (6)0.0369 (12)
H120.85340.43610.63120.044*
F110.6611 (6)0.4764 (8)0.5379 (6)0.104 (2)
F120.8193 (6)0.6438 (6)0.4865 (4)0.0785 (13)
O210.2891 (4)0.7144 (4)0.8503 (4)0.0330 (8)
O220.2598 (4)0.4619 (4)0.9458 (4)0.0340 (8)
C210.2207 (5)0.6023 (6)0.8685 (5)0.0247 (9)
C220.0638 (5)0.6408 (6)0.7932 (5)0.0300 (10)
H220.02940.66620.86160.036*
F210.0702 (5)0.7618 (5)0.6603 (4)0.0686 (13)
F220.0404 (5)0.5198 (5)0.7663 (6)0.0775 (14)
O310.7440 (4)0.8944 (4)0.8720 (4)0.0339 (8)
O320.6904 (4)1.0784 (5)0.9692 (4)0.0434 (9)
C310.7767 (5)1.0047 (6)0.8929 (5)0.0243 (9)
C320.9437 (6)1.0530 (7)0.8145 (6)0.0335 (11)
H321.02980.96220.83810.040*
F310.9805 (5)1.1619 (5)0.8542 (5)0.0607 (10)
F320.9336 (5)1.1173 (5)0.6630 (4)0.0677 (12)
O1W0.4591 (4)0.9871 (4)0.7197 (3)0.0317 (7)
H11W0.56220.96760.69860.038*
H12W0.41570.92270.70370.038*
O2W0.5945 (5)0.7552 (5)1.1921 (4)0.0465 (10)
H21W0.60950.68441.27860.056*
H22W0.63280.83321.18690.056*
O3W0.2727 (5)1.0115 (5)0.5003 (4)0.0440 (9)
H31W0.16941.01670.50780.053*
H32W0.29221.09970.48940.053*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.01826 (12)0.01679 (15)0.02294 (12)0.00531 (8)0.00079 (7)0.00696 (9)
O110.0430 (19)0.026 (2)0.0324 (17)0.0034 (15)0.0008 (14)0.0139 (14)
O120.050 (2)0.048 (3)0.0329 (18)0.0334 (19)0.0021 (15)0.0024 (16)
C110.0204 (19)0.027 (3)0.026 (2)0.0061 (17)0.0033 (16)0.0080 (18)
C120.038 (3)0.043 (4)0.038 (3)0.012 (2)0.003 (2)0.023 (2)
F110.082 (3)0.193 (7)0.099 (4)0.059 (4)0.012 (3)0.110 (4)
F120.112 (3)0.069 (3)0.044 (2)0.033 (3)0.035 (2)0.0191 (19)
O210.0280 (16)0.029 (2)0.0440 (19)0.0098 (14)0.0116 (13)0.0095 (15)
O220.0330 (17)0.020 (2)0.0461 (19)0.0016 (13)0.0130 (14)0.0079 (15)
C210.0202 (19)0.027 (3)0.029 (2)0.0036 (17)0.0005 (16)0.0130 (19)
C220.025 (2)0.025 (3)0.039 (2)0.0063 (18)0.0088 (18)0.007 (2)
F210.061 (2)0.077 (3)0.051 (2)0.031 (2)0.0305 (17)0.0151 (18)
F220.071 (3)0.051 (3)0.139 (4)0.0035 (19)0.064 (3)0.049 (3)
O310.0309 (17)0.035 (2)0.0435 (19)0.0178 (15)0.0001 (14)0.0177 (16)
O320.0384 (19)0.038 (3)0.051 (2)0.0011 (16)0.0126 (16)0.0244 (18)
C310.0153 (18)0.028 (3)0.027 (2)0.0019 (16)0.0014 (15)0.0093 (18)
C320.028 (2)0.036 (3)0.042 (3)0.017 (2)0.0025 (19)0.017 (2)
F310.062 (2)0.054 (3)0.084 (3)0.0344 (19)0.0049 (19)0.032 (2)
F320.071 (2)0.091 (3)0.0381 (18)0.045 (2)0.0112 (16)0.0123 (18)
O1W0.0378 (17)0.028 (2)0.0293 (16)0.0058 (14)0.0051 (13)0.0102 (14)
O2W0.082 (3)0.028 (2)0.0360 (19)0.0135 (19)0.0196 (18)0.0101 (16)
O3W0.040 (2)0.044 (3)0.043 (2)0.0131 (17)0.0056 (16)0.0077 (17)
Geometric parameters (Å, º) top
Nd1—O32i2.374 (4)O22—Nd1ii2.411 (3)
Nd1—O12ii2.378 (3)C21—C221.529 (6)
Nd1—O22ii2.411 (3)C22—F221.334 (6)
Nd1—O312.448 (3)C22—F211.342 (6)
Nd1—O212.464 (3)C22—H220.9800
Nd1—O2W2.497 (4)O31—C311.236 (6)
Nd1—O112.502 (3)O32—C311.246 (6)
Nd1—O1W2.577 (3)O32—Nd1i2.374 (4)
Nd1—H11W2.5960C31—C321.536 (6)
Nd1—H12W2.5576C32—F311.345 (6)
O11—C111.238 (6)C32—F321.353 (6)
O12—C111.256 (6)C32—H320.9800
O12—Nd1ii2.378 (3)O1W—H11W0.8499
C11—C121.527 (6)O1W—H12W0.8500
C12—F111.319 (6)O2W—H21W0.8500
C12—F121.344 (7)O2W—H22W0.8500
C12—H120.9800O3W—H31W0.8500
O21—C211.254 (6)O3W—H32W0.8501
O22—C211.250 (6)
O32i—Nd1—O12ii86.60 (15)O1W—Nd1—H12W19.1
O32i—Nd1—O22ii142.27 (13)H11W—Nd1—H12W30.9
O12ii—Nd1—O22ii74.62 (14)C11—O11—Nd1115.3 (3)
O32i—Nd1—O3199.69 (13)C11—O12—Nd1ii178.7 (4)
O12ii—Nd1—O31146.06 (12)O11—C11—O12125.6 (4)
O22ii—Nd1—O3180.60 (13)O11—C11—C12119.2 (4)
O32i—Nd1—O2181.16 (13)O12—C11—C12115.2 (5)
O12ii—Nd1—O2176.42 (12)F11—C12—F12106.9 (5)
O22ii—Nd1—O21123.83 (12)F11—C12—C11110.2 (4)
O31—Nd1—O21137.40 (12)F12—C12—C11110.9 (4)
O32i—Nd1—O2W73.36 (14)F11—C12—H12109.6
O12ii—Nd1—O2W75.91 (13)F12—C12—H12109.6
O22ii—Nd1—O2W70.49 (13)C11—C12—H12109.6
O31—Nd1—O2W74.14 (13)C21—O21—Nd1134.2 (3)
O21—Nd1—O2W143.14 (13)C21—O22—Nd1ii145.8 (3)
O32i—Nd1—O11141.86 (13)O22—C21—O21128.6 (4)
O12ii—Nd1—O11120.25 (14)O22—C21—C22114.7 (4)
O22ii—Nd1—O1174.88 (12)O21—C21—C22116.7 (4)
O31—Nd1—O1173.60 (12)F22—C22—F21108.0 (4)
O21—Nd1—O1179.96 (12)F22—C22—C21110.6 (4)
O2W—Nd1—O11135.64 (13)F21—C22—C21111.4 (4)
O32i—Nd1—O1W71.63 (13)F22—C22—H22108.9
O12ii—Nd1—O1W143.35 (12)F21—C22—H22108.9
O22ii—Nd1—O1W139.08 (12)C21—C22—H22108.9
O31—Nd1—O1W68.66 (12)C31—O31—Nd1135.6 (3)
O21—Nd1—O1W71.45 (12)C31—O32—Nd1i161.1 (4)
O2W—Nd1—O1W122.49 (12)O31—C31—O32127.4 (4)
O11—Nd1—O1W71.03 (12)O31—C31—C32114.6 (4)
O32i—Nd1—H11W87.0O32—C31—C32118.0 (4)
O12ii—Nd1—H11W160.3F31—C32—F32106.8 (4)
O22ii—Nd1—H11W120.4F31—C32—C31112.0 (4)
O31—Nd1—H11W53.6F32—C32—C31107.5 (4)
O21—Nd1—H11W84.2F31—C32—H32110.1
O2W—Nd1—H11W119.8F32—C32—H32110.1
O11—Nd1—H11W58.4C31—C32—H32110.1
O1W—Nd1—H11W18.9Nd1—O1W—H11W81.8
O32i—Nd1—H12W78.1Nd1—O1W—H12W79.2
O12ii—Nd1—H12W129.4H11W—O1W—H12W107.7
O22ii—Nd1—H12W138.7Nd1—O2W—H21W130.5
O31—Nd1—H12W84.4Nd1—O2W—H22W120.3
O21—Nd1—H12W53.8H21W—O2W—H22W107.7
O2W—Nd1—H12W140.4H31W—O3W—H32W107.7
O11—Nd1—H12W64.0
O32i—Nd1—O11—C11127.7 (3)Nd1—O21—C21—O225.4 (7)
O12ii—Nd1—O11—C111.4 (3)Nd1—O21—C21—C22171.3 (3)
O22ii—Nd1—O11—C1163.0 (3)O22—C21—C22—F2228.1 (6)
O31—Nd1—O11—C11147.5 (3)O21—C21—C22—F22154.7 (4)
O21—Nd1—O11—C1166.3 (3)O22—C21—C22—F21148.2 (5)
O2W—Nd1—O11—C11102.6 (3)O21—C21—C22—F2134.6 (6)
O1W—Nd1—O11—C11140.0 (3)O32i—Nd1—O31—C3120.9 (5)
Nd1—O11—C11—O121.0 (6)O12ii—Nd1—O31—C3177.5 (5)
Nd1—O11—C11—C12179.9 (3)O22ii—Nd1—O31—C31120.8 (4)
O11—C11—C12—F11122.8 (6)O21—Nd1—O31—C31108.4 (4)
O12—C11—C12—F1158.1 (7)O2W—Nd1—O31—C3148.6 (4)
O11—C11—C12—F124.7 (6)O11—Nd1—O31—C31162.3 (5)
O12—C11—C12—F12176.2 (5)O1W—Nd1—O31—C3186.7 (4)
O32i—Nd1—O21—C21121.9 (4)Nd1—O31—C31—O322.5 (8)
O12ii—Nd1—O21—C2133.3 (4)Nd1—O31—C31—C32177.3 (3)
O22ii—Nd1—O21—C2127.3 (5)Nd1i—O32—C31—O3178.8 (13)
O31—Nd1—O21—C21143.3 (4)Nd1i—O32—C31—C32101.4 (10)
O2W—Nd1—O21—C2175.6 (5)O31—C31—C32—F31173.3 (4)
O11—Nd1—O21—C2191.4 (4)O32—C31—C32—F316.5 (7)
O1W—Nd1—O21—C21164.6 (4)O31—C31—C32—F3269.7 (6)
Nd1ii—O22—C21—O2131.5 (9)O32—C31—C32—F32110.5 (5)
Nd1ii—O22—C21—C22151.7 (4)
Symmetry codes: (i) x+1, y+2, z+2; (ii) x+1, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H11W···O3Wiii0.852.122.793 (5)136
O1W—H11W···O310.852.282.836 (5)124
O1W—H11W···O110.852.492.951 (5)115
O1W—H12W···O3W0.852.262.768 (5)118
O1W—H12W···O210.852.272.945 (5)136
O2W—H21W···F11iv0.852.543.393 (8)178
O2W—H22W···O1Wi0.852.172.823 (5)133
O2W—H22W···O320.852.513.145 (6)132
O3W—H31W···F32v0.852.513.157 (6)134
O3W—H31W···F210.852.512.959 (5)114
O3W—H32W···O11iii0.852.282.880 (6)128
Symmetry codes: (i) x+1, y+2, z+2; (iii) x+1, y+2, z+1; (iv) x, y, z+1; (v) x1, y, z.
 

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