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The asymmetric unit of the title compound, [Er(C6H3ClNO2)3(H2O)2]n, has two independent disordered 2-chloro­nicotinate groups, one of which lies on a twofold rotation axis. The group lying on this symmetry element chelates to the water-coordinated Er atom, which also lies on the rotation axis. Two more 2-chloro­nicotinate groups bridge two diaqua­(2-chloro­nicotinato)erbium species into a linear chain. The Er atom exists in a square-antiprismatic environment made up of O atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680503312X/xu6066sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680503312X/xu6066Isup2.hkl
Contains datablock I

CCDC reference: 289945

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](O-C) = 0.006 Å
  • Disorder in main residue
  • R factor = 0.039
  • wR factor = 0.089
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level A ABSTM02_ALERT_3_A The ratio of expected to reported Tmax/Tmin(RR') is < 0.50 Tmin and Tmax reported: 0.170 0.672 Tmin(prime) and Tmax expected: 0.640 0.649 RR(prime) = 0.256 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large ............. 0.25
Alert level B PLAT301_ALERT_3_B Main Residue Disorder ......................... 39.00 Perc.
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Er1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 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 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID AUTO (Rigaku, 1998); cell refinement: RAPID AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[diaqua(2-chloronicotinato-κ2O,O')erbium(III)]-di-µ-2- chloronicotinato-κ4O:O'] top
Crystal data top
[Er(C6H3ClNO2)3(H2O)2]F(000) = 1300
Mr = 672.92Dx = 2.078 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 9329 reflections
a = 16.324 (3) Åθ = 3.1–27.5°
b = 14.130 (3) ŵ = 4.33 mm1
c = 9.614 (2) ÅT = 295 K
β = 104.05 (3)°Prism, pink
V = 2151.2 (8) Å30.10 × 0.10 × 0.10 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
2464 independent reflections
Radiation source: fine-focus sealed tube2317 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
ω scansθmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 2121
Tmin = 0.170, Tmax = 0.672k = 1818
10139 measured reflectionsl = 1112
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089H-atom parameters constrained
S = 1.14 w = 1/[σ2(Fo2) + (0.035P)2 + 5.2256P]
where P = (Fo2 + 2Fc2)/3
2464 reflections(Δ/σ)max = 0.001
205 parametersΔρmax = 1.60 e Å3
62 restraintsΔρmin = 1.81 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Er10.50000.51055 (2)0.75000.02379 (12)
Cl10.2820 (2)0.7259 (3)0.2022 (4)0.0482 (9)0.53 (1)
N10.1607 (14)0.710 (2)0.331 (3)0.042 (2)0.53 (1)
C10.2353 (14)0.6741 (19)0.328 (2)0.032 (3)0.53 (1)
C20.2762 (8)0.6034 (14)0.418 (2)0.0269 (14)0.53 (1)
C30.2378 (8)0.5667 (9)0.5197 (16)0.035 (3)0.53 (1)
H30.26390.51930.58200.041*0.53 (1)
C40.1600 (8)0.6019 (8)0.5271 (14)0.042 (2)0.53 (1)
H40.13180.57930.59350.051*0.53 (1)
C50.1268 (19)0.6719 (12)0.431 (2)0.048 (3)0.53 (1)
H50.07450.69550.43680.057*0.53 (1)
Cl1'0.2605 (3)0.6826 (3)0.1677 (4)0.0482 (9)0.47
N1'0.1586 (16)0.701 (2)0.331 (4)0.042 (2)0.47
C1'0.2296 (16)0.657 (2)0.324 (2)0.032 (3)0.47
C2'0.2777 (9)0.6016 (16)0.432 (2)0.0269 (14)0.47
C3'0.2440 (9)0.5959 (10)0.5508 (19)0.035 (3)0.47
H3'0.27270.56010.62870.041*0.47 (1)
C4'0.1700 (9)0.6405 (9)0.5603 (16)0.042 (2)0.47
H4'0.14950.63410.64200.051*0.47 (1)
C5'0.127 (2)0.6942 (14)0.447 (3)0.048 (3)0.47
H5'0.07780.72530.45100.057*0.47 (1)
O1W0.4422 (2)0.6464 (3)0.8376 (4)0.0444 (10)
H1W10.39620.65890.78410.053*
H1W20.43630.63560.91840.053*
O10.4106 (2)0.5458 (3)0.5405 (4)0.0402 (9)
O20.3754 (2)0.5407 (3)0.3032 (4)0.0424 (9)
C60.3607 (3)0.5596 (3)0.4203 (5)0.0290 (10)
Cl20.4057 (2)0.1676 (2)0.5077 (3)0.0494 (7)0.50
O30.4722 (2)0.3554 (3)0.6345 (3)0.0390 (9)
C70.50000.3113 (5)0.75000.0321 (15)
C80.5133 (6)0.2055 (6)0.7689 (12)0.026 (3)0.50
C90.4703 (5)0.1401 (6)0.6687 (9)0.032 (2)0.50
N20.4764 (9)0.0445 (6)0.6927 (13)0.045 (3)0.50
C100.5268 (11)0.0122 (7)0.8204 (16)0.054 (5)0.50
H100.53130.05260.83760.065*0.50
C110.5710 (7)0.0742 (7)0.9238 (11)0.055 (3)0.50
H110.60470.05151.00950.065*0.50
C120.5639 (6)0.1709 (7)0.8966 (11)0.037 (2)0.50
H120.59330.21300.96500.044*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er10.02104 (18)0.02505 (18)0.02415 (17)0.0000.00326 (12)0.000
Cl10.0470 (18)0.060 (2)0.0394 (16)0.0135 (15)0.0145 (13)0.0224 (15)
N10.038 (2)0.040 (5)0.047 (3)0.014 (3)0.012 (2)0.008 (3)
C10.035 (3)0.032 (8)0.029 (3)0.005 (4)0.011 (2)0.003 (4)
C20.027 (2)0.031 (3)0.021 (3)0.0004 (19)0.004 (2)0.001 (2)
C30.032 (3)0.037 (7)0.035 (6)0.003 (4)0.009 (3)0.002 (5)
C40.040 (4)0.045 (7)0.046 (5)0.007 (5)0.018 (4)0.002 (5)
C50.034 (3)0.053 (8)0.060 (5)0.012 (6)0.018 (4)0.007 (6)
Cl1'0.0470 (18)0.060 (2)0.0394 (16)0.0135 (15)0.0145 (13)0.0224 (15)
N1'0.038 (2)0.040 (5)0.047 (3)0.014 (3)0.012 (2)0.008 (3)
C1'0.035 (3)0.032 (8)0.029 (3)0.005 (4)0.011 (2)0.003 (4)
C2'0.027 (2)0.031 (3)0.021 (3)0.0004 (19)0.004 (2)0.001 (2)
C3'0.032 (3)0.037 (7)0.035 (6)0.003 (4)0.009 (3)0.002 (5)
C4'0.040 (4)0.045 (7)0.046 (5)0.007 (5)0.018 (4)0.002 (5)
C5'0.034 (3)0.053 (8)0.060 (5)0.012 (6)0.018 (4)0.007 (6)
O1W0.058 (2)0.044 (2)0.0345 (19)0.0254 (19)0.0170 (17)0.0110 (17)
O10.0257 (17)0.047 (2)0.041 (2)0.0010 (17)0.0055 (15)0.0183 (18)
O20.0307 (19)0.052 (2)0.042 (2)0.0080 (18)0.0037 (15)0.0203 (19)
C60.026 (2)0.022 (2)0.036 (2)0.0011 (18)0.0012 (19)0.0012 (19)
Cl20.0655 (19)0.0333 (15)0.0399 (15)0.0071 (13)0.0057 (14)0.0044 (12)
O30.057 (2)0.029 (2)0.0251 (17)0.0142 (17)0.0009 (15)0.0033 (14)
C70.043 (4)0.029 (4)0.027 (3)0.0000.013 (3)0.000
C80.018 (8)0.030 (4)0.029 (8)0.007 (4)0.008 (6)0.000 (5)
C90.030 (6)0.026 (6)0.041 (6)0.004 (4)0.011 (5)0.000 (5)
N20.061 (8)0.009 (6)0.062 (7)0.008 (6)0.008 (5)0.004 (5)
C100.069 (11)0.014 (8)0.072 (10)0.007 (8)0.003 (8)0.014 (8)
C110.065 (8)0.041 (7)0.055 (7)0.017 (6)0.009 (6)0.016 (6)
C120.030 (6)0.032 (6)0.043 (7)0.002 (5)0.001 (5)0.000 (5)
Geometric parameters (Å, º) top
Er1—O12.237 (3)C2'—C61.507 (8)
Er1—O1i2.237 (3)C3'—C4'1.385 (10)
Er1—O2ii2.330 (3)C3'—H3'0.9300
Er1—O2iii2.330 (3)C4'—C5'1.368 (12)
Er1—O32.450 (4)C4'—H4'0.9300
Er1—O3i2.450 (4)C5'—H5'0.9300
Er1—O1W2.381 (4)O1W—H1W10.8200
Er1—O1Wi2.381 (4)O1W—H1W20.8200
Cl1—C11.737 (9)O1—C61.257 (6)
N1—C11.330 (8)O2—C61.236 (6)
N1—C51.337 (10)Cl2—C91.693 (9)
C1—C21.383 (8)O3—C71.258 (5)
C2—C31.386 (9)C7—O3i1.258 (5)
C2—C61.506 (8)C7—C81.515 (11)
C3—C41.382 (10)C7—C8i1.515 (11)
C3—H30.9300C8—C121.392 (8)
C4—C51.369 (11)C8—C91.396 (8)
C4—H40.9300C9—N21.370 (8)
C5—H50.9300N2—C101.379 (8)
Cl1'—C1'1.737 (9)C10—C111.389 (9)
N1'—C1'1.330 (8)C10—H100.9300
N1'—C5'1.336 (11)C11—C121.390 (8)
C1'—C2'1.383 (9)C11—H110.9300
C2'—C3'1.387 (10)C12—H120.9300
O1—Er1—O1i154.3 (2)C4'—C3'—H3'118.1
O1—Er1—O2ii106.5 (1)C2'—C3'—H3'118.1
O1—Er1—O2iii81.6 (1)C5'—C4'—C3'119 (2)
O1—Er1—O377.5 (1)C5'—C4'—H4'120.6
O1—Er1—O3i128.0 (1)C3'—C4'—H4'120.6
O1—Er1—O1W84.9 (2)N1'—C5'—C4'119 (3)
O1—Er1—O1Wi74.3 (1)N1'—C5'—H5'120.6
O2ii—Er1—O2iii143.8 (2)C4'—C5'—H5'120.6
O2ii—Er1—O372.4 (1)Er1—O1W—H1W1109.5
O2ii—Er1—O3i75.3 (2)Er1—O1W—H1W2109.5
O2ii—Er1—O1W140.4 (2)H1W1—O1W—H1W2109.5
O2ii—Er1—O1Wi74.4 (2)C6—O1—Er1175.9 (4)
O3—Er1—O3i53.0 (2)C6—O2—Er1ii129.8 (3)
O3—Er1—O1W146.8 (1)O2—C6—O1125.3 (4)
O3—Er1—O1Wi127.3 (1)O2—C6—C2116.9 (8)
O1W—Er1—O1Wi72.6 (2)O1—C6—C2117.8 (8)
C1—N1—C5114 (3)O2—C6—C2'121.9 (9)
N1—C1—C2124.6 (17)O1—C6—C2'112.8 (9)
N1—C1—Cl1114.5 (17)C7—O3—Er193.2 (3)
C2—C1—Cl1120.8 (15)O3i—C7—O3120.7 (7)
C1—C2—C3118.7 (10)O3i—C7—C8111.9 (5)
C1—C2—C6127.5 (15)O3—C7—C8127.2 (5)
C3—C2—C6113.8 (11)O3i—C7—C8i127.2 (5)
C4—C3—C2118.7 (12)O3—C7—C8i111.9 (5)
C4—C3—H3120.6C12—C8—C9117.8 (8)
C2—C3—H3120.6C12—C8—C7119.3 (7)
C5—C4—C3116.4 (18)C9—C8—C7122.6 (7)
C5—C4—H4121.8N2—C9—C8122.2 (9)
C3—C4—H4121.8N2—C9—Cl2112.6 (7)
N1—C5—C4128 (3)C8—C9—Cl2125.2 (7)
N1—C5—H5116.1C9—N2—C10118.7 (8)
C4—C5—H5116.1N2—C10—C11121.5 (8)
C1'—N1'—C5'121 (3)N2—C10—H10119.3
N1'—C1'—C2'124.8 (19)C11—C10—H10119.3
N1'—C1'—Cl1'112.8 (19)C10—C11—C12118.7 (9)
C2'—C1'—Cl1'122.3 (16)C10—C11—H11120.6
C1'—C2'—C3'112.5 (11)C12—C11—H11120.6
C1'—C2'—C6121.8 (17)C11—C12—C8121.1 (9)
C3'—C2'—C6125.6 (13)C11—C12—H12119.5
C4'—C3'—C2'123.7 (14)C8—C12—H12119.5
C5—N1—C1—C20.1 (3)C3'—C2'—C6—O122 (2)
C5—N1—C1—Cl1178 (2)O1i—Er1—O3—C720.9 (3)
N1—C1—C2—C30.1 (3)O1—Er1—O3—C7163.3 (2)
Cl1—C1—C2—C3178 (2)O2iii—Er1—O3—C778.8 (2)
N1—C1—C2—C6179.6 (16)O2ii—Er1—O3—C784.6 (2)
Cl1—C1—C2—C61.9 (16)O1Wi—Er1—O3—C7137.91 (19)
C1—C2—C3—C40.3 (7)O1W—Er1—O3—C7103.6 (2)
C6—C2—C3—C4179.9 (13)O3i—Er1—O3—C70.000 (1)
C2—C3—C4—C50.3 (9)Er1—O3—C7—O3i0.0
C1—N1—C5—C40.1 (8)Er1—O3—C7—C8173.3 (6)
C3—C4—C5—N10.1 (10)Er1—O3—C7—C8i174.2 (5)
C5'—N1'—C1'—C2'0.0 (3)O3i—C7—C8—C1210.1 (9)
C5'—N1'—C1'—Cl1'176 (2)O3—C7—C8—C12163.7 (5)
N1'—C1'—C2'—C3'0.2 (3)C8i—C7—C8—C12158 (4)
Cl1'—C1'—C2'—C3'176 (2)O3i—C7—C8—C9163.5 (7)
N1'—C1'—C2'—C6175.7 (17)O3—C7—C8—C922.7 (12)
Cl1'—C1'—C2'—C60.4 (18)C8i—C7—C8—C916 (2)
C1'—C2'—C3'—C4'0.5 (7)C12—C8—C9—N20.1 (3)
C6—C2'—C3'—C4'175.8 (18)C7—C8—C9—N2173.6 (13)
C2'—C3'—C4'—C5'0.7 (10)C12—C8—C9—Cl2179.8 (7)
C1'—N1'—C5'—C4'0.1 (7)C7—C8—C9—Cl26.1 (12)
C3'—C4'—C5'—N1'0.5 (9)C12i—Cl2—C9—N2153 (3)
Er1ii—O2—C6—O17.3 (8)C11i—Cl2—C9—N20.8 (11)
Er1ii—O2—C6—C2172.2 (10)C12i—Cl2—C9—C827 (3)
Er1ii—O2—C6—C2'173.6 (11)C11i—Cl2—C9—C8178.9 (11)
C1—C2—C6—O243.0 (12)C8—C9—N2—C100.1 (3)
C3—C2—C6—O2137.5 (10)Cl2—C9—N2—C10179.7 (6)
C1—C2—C6—O1136.6 (9)C9—N2—C10—C110.1 (7)
C3—C2—C6—O142.9 (16)N2—C10—C11—C120.1 (9)
C1'—C2'—C6—O228.2 (14)C10—C11—C12—C80.2 (9)
C3'—C2'—C6—O2156.8 (13)C9—C8—C12—C110.3 (6)
C1'—C2'—C6—O1152.5 (10)C7—C8—C12—C11173.6 (11)
Symmetry codes: (i) x+1, y, z+3/2; (ii) x+1, y+1, z+1; (iii) x, y+1, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···N1iv0.822.242.87 (3)134
O1W—H1W1···N1iv0.822.342.95 (3)132
O1W—H1W2···O3iii0.822.022.776 (5)153
Symmetry codes: (iii) x, y+1, z+1/2; (iv) x+1/2, y+3/2, z+1.
 

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