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The title compound, [Er{CrO4}(C6H4NO2)]n or [CrEr(C6H4NO2)O4]n, obtained by a hydro­thermal reaction, is a three-dimentional polymer consisting of inorganic layers of ErIII ions and [CrO4]2− anions pillared by organic isonicotinate (IN) ligands. Each ErIII ion is eight-coordinated by one N atom from one IN ligand, two carboxyl­ate O atoms from two IN ligands and five O atoms from four [CrO4]2− anions. The inorganic layer consists of [Er(CrO4)]n chains running along the b direction, linked together in the a direction. Each [CrO4]2− anion in the structure binds four ErIII ions in a μ4-penta­dentate coordination mode.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807012536/bg2036sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807012536/bg2036Isup2.hkl
Contains datablock I

CCDC reference: 646714

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.023
  • wR factor = 0.075
  • Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.19 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.47 From the CIF: _reflns_number_total 2010 Count of symmetry unique reflns 1199 Completeness (_total/calc) 167.64% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 811 Fraction of Friedel pairs measured 0.676 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1994); software used to prepare material for publication: SHELXL97.

Poly[µ3-isonicotinato-κ3N:O:O')(µ4-tetraoxidochromato- κ5O:O':O',O'':O'')erbium(III)] top
Crystal data top
[CrEr(C6H4NO2)O4]F(000) = 748
Mr = 405.36Dx = 3.063 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 2778 reflections
a = 6.636 (3) Åθ = 3.1–27.5°
b = 6.980 (3) ŵ = 10.72 mm1
c = 18.980 (8) ÅT = 298 K
V = 879.1 (7) Å3Prism, yellow
Z = 40.12 × 0.05 × 0.03 mm
Data collection top
Siemens SMART CCD
diffractometer
2010 independent reflections
Radiation source: fine-focus sealed tube1879 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
ω scansθmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 88
Tmin = 0.52, Tmax = 0.73k = 98
6991 measured reflectionsl = 2424
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.023 w = 1/[σ2(Fo2) + (0.054P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.075(Δ/σ)max = 0.001
S = 1.01Δρmax = 1.99 e Å3
2010 reflectionsΔρmin = 2.34 e Å3
137 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0115 (6)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 811 Friedel pairs?
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.001 (19)
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
Er0.38401 (5)0.85657 (4)0.224560 (15)0.00880 (13)
N0.7392 (11)0.5412 (11)0.1047 (3)0.0176 (14)
O10.5369 (9)0.6943 (8)0.1353 (3)0.0211 (13)
O20.6454 (8)0.3963 (8)0.1558 (3)0.0152 (12)
C10.6074 (13)0.5369 (11)0.1162 (3)0.0126 (14)
C20.6460 (12)0.5168 (11)0.0372 (4)0.0135 (16)
C60.8066 (13)0.4175 (12)0.0107 (4)0.0193 (17)
H6A0.88450.33970.03970.023*
C50.8506 (14)0.4355 (12)0.0605 (4)0.0205 (19)
H5A0.96240.37140.07830.025*
C30.5238 (13)0.6172 (12)0.0079 (4)0.0206 (18)
H3A0.41020.68070.00880.025*
C40.5732 (12)0.6223 (13)0.0788 (4)0.0198 (18)
H4A0.48670.68500.10970.024*
Cr0.83053 (17)0.87719 (16)0.27879 (6)0.0095 (2)
O30.6846 (8)0.6817 (7)0.2757 (3)0.0150 (10)
O40.6785 (9)1.0422 (8)0.2393 (3)0.0142 (11)
O51.0419 (8)0.8475 (9)0.2360 (3)0.0175 (11)
O60.8740 (10)0.9390 (9)0.3579 (3)0.0252 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er0.00921 (17)0.00879 (18)0.00840 (17)0.00003 (12)0.00025 (13)0.00066 (13)
N0.021 (3)0.018 (4)0.013 (3)0.003 (3)0.004 (3)0.006 (3)
O10.033 (3)0.020 (3)0.010 (3)0.009 (3)0.004 (2)0.001 (2)
O20.015 (3)0.017 (3)0.013 (2)0.005 (2)0.002 (2)0.000 (2)
C10.015 (3)0.016 (4)0.006 (3)0.001 (3)0.000 (3)0.003 (3)
C20.019 (4)0.012 (4)0.010 (3)0.002 (3)0.002 (3)0.002 (3)
C60.024 (4)0.018 (4)0.016 (4)0.006 (3)0.000 (3)0.002 (3)
C50.027 (5)0.021 (4)0.013 (3)0.010 (4)0.004 (3)0.002 (3)
C30.022 (4)0.025 (5)0.015 (4)0.010 (4)0.004 (3)0.001 (4)
C40.024 (4)0.027 (5)0.008 (3)0.007 (4)0.001 (3)0.002 (3)
Cr0.0084 (5)0.0091 (5)0.0110 (5)0.0007 (4)0.0003 (4)0.0002 (5)
O30.014 (2)0.011 (3)0.020 (2)0.0006 (19)0.001 (2)0.002 (2)
O40.012 (2)0.010 (3)0.022 (3)0.001 (2)0.002 (2)0.002 (2)
O50.012 (3)0.023 (3)0.018 (3)0.005 (2)0.001 (2)0.002 (3)
O60.024 (3)0.031 (3)0.021 (3)0.002 (3)0.005 (3)0.006 (3)
Geometric parameters (Å, º) top
Er—O12.277 (5)O2—C11.261 (9)
Er—O5i2.282 (5)C1—C21.528 (9)
Er—O2ii2.297 (5)C2—C61.367 (11)
Er—O3ii2.315 (5)C2—C31.371 (11)
Er—O4iii2.336 (6)C6—C51.388 (11)
Er—O42.362 (6)C6—H6A0.9300
Er—O32.532 (5)C5—H5A0.9300
Er—Niv2.571 (6)C3—C41.386 (10)
Er—Cr3.1400 (17)C3—H3A0.9300
Er—Erii3.9346 (13)C4—H4A0.9300
Er—Eriii3.9346 (13)Cr—O61.589 (6)
N—C41.332 (10)Cr—O51.634 (5)
N—C51.339 (10)Cr—O31.674 (5)
N—Erv2.571 (6)Cr—O41.705 (5)
O1—C11.248 (9)
O1—Er—O5i120.0 (2)O3ii—Er—Eriii161.28 (14)
O1—Er—O2ii146.5 (2)O4iii—Er—Eriii33.31 (14)
O5i—Er—O2ii79.91 (19)O4—Er—Eriii97.69 (13)
O1—Er—O3ii125.0 (2)O3—Er—Eriii33.91 (11)
O5i—Er—O3ii80.3 (2)Niv—Er—Eriii127.57 (16)
O2ii—Er—O3ii82.4 (2)Cr—Er—Eriii65.86 (3)
O1—Er—O4iii80.2 (2)Erii—Er—Eriii124.99 (3)
O5i—Er—O4iii76.7 (2)C4—N—C5117.4 (7)
O2ii—Er—O4iii78.92 (18)C4—N—Erv121.2 (5)
O3ii—Er—O4iii152.45 (19)C5—N—Erv120.0 (5)
O1—Er—O489.6 (2)C1—O1—Er145.2 (5)
O5i—Er—O4145.8 (2)C1—O2—Eriii131.7 (5)
O2ii—Er—O483.50 (18)O1—C1—O2126.0 (6)
O3ii—Er—O467.98 (18)O1—C1—C2115.4 (7)
O4iii—Er—O4128.87 (13)O2—C1—C2118.6 (6)
O1—Er—O372.22 (19)C6—C2—C3119.4 (7)
O5i—Er—O3137.22 (19)C6—C2—C1122.6 (7)
O2ii—Er—O375.27 (19)C3—C2—C1117.7 (7)
O3ii—Er—O3128.93 (14)C2—C6—C5118.4 (7)
O4iii—Er—O364.82 (18)C2—C6—H6A120.8
O4—Er—O364.35 (17)C5—C6—H6A120.8
O1—Er—Niv69.3 (2)N—C5—C6122.9 (8)
O5i—Er—Niv73.7 (2)N—C5—H5A118.6
O2ii—Er—Niv144.1 (2)C6—C5—H5A118.6
O3ii—Er—Niv69.7 (2)C2—C3—C4118.6 (7)
O4iii—Er—Niv117.0 (2)C2—C3—H3A120.7
O4—Er—Niv105.2 (2)C4—C3—H3A120.7
O3—Er—Niv140.1 (2)N—C4—C3122.9 (7)
O1—Er—Cr81.16 (16)N—C4—H4A118.5
O5i—Er—Cr155.37 (14)C3—C4—H4A118.5
O2ii—Er—Cr75.54 (13)O6—Cr—O5110.4 (3)
O3ii—Er—Cr98.13 (13)O6—Cr—O3111.1 (3)
O4iii—Er—Cr96.57 (14)O5—Cr—O3112.1 (3)
O4—Er—Cr32.34 (13)O6—Cr—O4109.8 (3)
O3—Er—Cr32.11 (11)O5—Cr—O4112.0 (3)
Niv—Er—Cr129.06 (16)O3—Cr—O4101.1 (3)
O1—Er—Erii116.72 (15)O6—Cr—Er119.6 (2)
O5i—Er—Erii112.99 (15)O5—Cr—Er129.9 (2)
O2ii—Er—Erii71.55 (13)O3—Cr—Er53.51 (18)
O3ii—Er—Erii37.61 (13)O4—Cr—Er47.82 (19)
O4iii—Er—Erii146.15 (14)Cr—O3—Eriii155.9 (3)
O4—Er—Erii32.91 (13)Cr—O3—Er94.4 (2)
O3—Er—Erii91.45 (12)Eriii—O3—Er108.5 (2)
Niv—Er—Erii96.73 (17)Cr—O4—Erii127.6 (3)
Cr—Er—Erii60.64 (2)Cr—O4—Er99.8 (2)
O1—Er—Eriii64.35 (14)Erii—O4—Er113.8 (2)
O5i—Er—Eriii109.95 (15)Cr—O5—Ervi153.9 (3)
O2ii—Er—Eriii84.11 (14)
Symmetry codes: (i) x1, y, z; (ii) x+1, y+1/2, z+1/2; (iii) x+1, y1/2, z+1/2; (iv) x1/2, y+3/2, z; (v) x+1/2, y+3/2, z; (vi) x+1, y, z.
 

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