Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The title compound, [Ba(C6H4NO2)(NO3)]n, was formed by the hydro­thermal reaction of Ba(NO3)2, isonicotinamide and KOH with release of ammonia. The Ba ion is ten-coordinated by nine O atoms and one N atom. Five of these O atoms derive from one monodentate and two bidentate nitrate anions. The other O atoms derive from one bidentate and two monodentate carboxyl­ate groups of the isonicotinate anions. The coordination is completed by an N atom of the isonicotinate anion. These units are connected to form a three-dimensional framework structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806012268/bt2044sup1.cif
Contains datablocks global_, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806012268/bt2044Isup2.hkl
Contains datablock I

CCDC reference: 608372

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.031
  • wR factor = 0.074
  • Data-to-parameter ratio = 22.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.70 mm PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O22
0 ALERT level A = In general: serious problem 0 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2004); software used to prepare material for publication: SHELXL97.

Poly[µ4-isonicotinato-µ3-nitrato-barium(II)] top
Crystal data top
[Ba(C6H4NO2)(NO3)]Z = 2
Mr = 321.45F(000) = 300
Triclinic, P1Dx = 2.523 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.6416 (10) ÅCell parameters from 6816 reflections
b = 8.0487 (15) Åθ = 2.1–32.2°
c = 9.7998 (18) ŵ = 4.69 mm1
α = 93.525 (15)°T = 295 K
β = 106.058 (14)°Column, colourless
γ = 96.254 (15)°0.7 × 0.3 × 0.2 mm
V = 423.12 (13) Å3
Data collection top
Stoe IPDS-II
diffractometer
2928 independent reflections
Radiation source: fine-focus sealed tube2604 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.040
ω and φ scansθmax = 32.2°, θmin = 2.2°
Absorption correction: numerical
[X-RED32 (Stoe & Cie, 2001) after optimizing the crystal shape using X-SHAPE (Stoe & Cie, 1999)
h = 78
Tmin = 0.367, Tmax = 0.670k = 1211
6949 measured reflectionsl = 1414
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.031H-atom parameters constrained
wR(F2) = 0.074 w = 1/[σ2(Fo2) + (0.0237P)2 + 1.55P]
where P = (Fo2 + 2Fc2)/3
S = 1.12(Δ/σ)max = 0.001
2928 reflectionsΔρmax = 1.81 e Å3
129 parametersΔρmin = 1.34 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.080 (3)
Special details top

Experimental. A suitable single-crystal was carefully selected under a polarizing microscope and mounted in a glass capillary. The scattering intensities were collected on an imaging plate diffractometer (IPDS II, Stoe & Cie) equipped with a fine focus sealed tube X-ray source (Mo Kα, λ = 0.71073 Å) operating at 50 kV and 40 mA.

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
Ba10.31305 (4)0.21683 (3)0.05085 (2)0.02090 (9)
O110.4910 (6)0.1001 (4)0.1503 (3)0.0304 (6)
O120.1046 (5)0.0703 (4)0.1524 (3)0.0272 (6)
C10.3143 (7)0.1165 (5)0.2062 (4)0.0223 (6)
C20.3644 (7)0.1824 (5)0.3511 (4)0.0215 (6)
C60.5678 (8)0.2636 (6)0.4066 (4)0.0280 (8)
H60.66940.29200.35090.034 (7)*
C40.2805 (8)0.1869 (6)0.5777 (4)0.0308 (8)
H40.18010.16160.63500.034 (7)*
C30.2142 (7)0.1470 (6)0.4371 (4)0.0265 (7)
H30.07120.09720.40120.034 (7)*
C50.6179 (8)0.3021 (6)0.5468 (4)0.0312 (8)
H50.75230.36020.58230.034 (7)*
N10.4837 (7)0.2604 (5)0.6342 (4)0.0305 (7)
N20.1035 (6)0.4325 (4)0.1387 (3)0.0241 (6)
O210.2884 (6)0.5109 (4)0.1280 (4)0.0357 (7)
O230.1332 (6)0.2758 (4)0.1359 (4)0.0326 (6)
O220.1083 (6)0.5084 (5)0.1506 (4)0.0386 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.02277 (12)0.02352 (12)0.01804 (12)0.00532 (7)0.00710 (7)0.00460 (7)
O110.0343 (15)0.0373 (16)0.0250 (13)0.0068 (12)0.0157 (12)0.0064 (12)
O120.0262 (13)0.0304 (14)0.0230 (12)0.0043 (11)0.0030 (10)0.0056 (11)
C10.0278 (17)0.0226 (16)0.0168 (14)0.0027 (13)0.0068 (13)0.0030 (12)
C20.0254 (16)0.0211 (15)0.0172 (14)0.0006 (12)0.0052 (12)0.0029 (12)
C60.0301 (19)0.032 (2)0.0231 (17)0.0081 (15)0.0081 (14)0.0044 (14)
C40.033 (2)0.041 (2)0.0203 (16)0.0034 (17)0.0103 (15)0.0070 (15)
C30.0259 (17)0.035 (2)0.0197 (15)0.0064 (15)0.0067 (13)0.0059 (14)
C50.034 (2)0.033 (2)0.0241 (18)0.0081 (17)0.0025 (16)0.0071 (15)
N10.0348 (18)0.0328 (18)0.0210 (15)0.0007 (14)0.0044 (13)0.0049 (13)
N20.0268 (15)0.0278 (15)0.0180 (13)0.0074 (12)0.0054 (11)0.0040 (11)
O210.0378 (17)0.0366 (17)0.0398 (17)0.0184 (14)0.0157 (14)0.0129 (14)
O230.0387 (16)0.0240 (14)0.0383 (16)0.0066 (12)0.0146 (14)0.0064 (12)
O220.0313 (16)0.0370 (17)0.0455 (19)0.0032 (13)0.0114 (14)0.0003 (14)
Geometric parameters (Å, º) top
Ba1—O11i2.682 (3)C1—C21.511 (5)
Ba1—O122.724 (3)C2—C61.379 (5)
Ba1—O12ii2.838 (3)C2—C31.388 (5)
Ba1—O21iii2.881 (3)C6—C51.386 (6)
Ba1—O232.938 (3)C6—H60.9300
Ba1—O222.954 (4)C4—N11.344 (6)
Ba1—O11ii2.964 (3)C4—C31.391 (5)
Ba1—N1iv2.964 (4)C4—H40.9300
Ba1—O23i2.978 (3)C3—H30.9300
Ba1—O21i2.985 (4)C5—N11.341 (6)
Ba1—C1ii3.164 (4)C5—H50.9300
Ba1—N23.332 (3)N2—O231.251 (5)
O11—C11.262 (5)N2—O221.253 (5)
O12—C11.261 (5)N2—O211.260 (4)
O11i—Ba1—O1278.98 (10)O11i—Ba1—N2149.01 (9)
O11i—Ba1—O12ii106.02 (9)O12—Ba1—N280.74 (9)
O12—Ba1—O12ii70.67 (9)O12ii—Ba1—N288.89 (8)
O11i—Ba1—O21iii78.15 (9)O21iii—Ba1—N276.91 (8)
O12—Ba1—O21iii84.86 (10)O23—Ba1—N221.88 (8)
O12ii—Ba1—O21iii153.49 (9)O22—Ba1—N221.95 (9)
O11i—Ba1—O23148.36 (10)O11ii—Ba1—N2130.13 (8)
O12—Ba1—O2369.63 (9)N1iv—Ba1—N279.32 (10)
O12ii—Ba1—O2367.63 (8)O23i—Ba1—N2131.59 (9)
O21iii—Ba1—O2394.82 (9)O21i—Ba1—N293.43 (9)
O11i—Ba1—O22143.83 (10)C1ii—Ba1—N2107.00 (9)
O12—Ba1—O2298.43 (10)C1—O11—Ba1v147.0 (3)
O12ii—Ba1—O22107.00 (9)C1—O11—Ba1ii87.2 (2)
O21iii—Ba1—O2265.71 (10)Ba1v—O11—Ba1ii104.52 (9)
O23—Ba1—O2243.09 (9)C1—O12—Ba1133.3 (3)
O11i—Ba1—O11ii75.48 (9)C1—O12—Ba1ii93.0 (2)
O12—Ba1—O11ii96.24 (9)Ba1—O12—Ba1ii109.33 (9)
O12ii—Ba1—O11ii45.02 (8)O12—C1—O11123.7 (3)
O21iii—Ba1—O11ii152.85 (8)O12—C1—C2118.3 (3)
O23—Ba1—O11ii111.06 (8)O11—C1—C2117.9 (3)
O22—Ba1—O11ii140.09 (9)O12—C1—Ba1ii63.6 (2)
O11i—Ba1—N1iv130.54 (10)O11—C1—Ba1ii69.3 (2)
O12—Ba1—N1iv139.25 (10)C2—C1—Ba1ii143.3 (2)
O12ii—Ba1—N1iv73.76 (10)C6—C2—C3118.5 (3)
O21iii—Ba1—N1iv123.98 (11)C6—C2—C1122.2 (3)
O23—Ba1—N1iv78.97 (10)C3—C2—C1119.0 (3)
O22—Ba1—N1iv73.58 (11)C2—C6—C5118.8 (4)
O11ii—Ba1—N1iv71.13 (10)C2—C6—H6120.6
O11i—Ba1—O23i66.52 (10)C5—C6—H6120.6
O12—Ba1—O23i145.37 (9)N1—C4—C3122.8 (4)
O12ii—Ba1—O23i115.17 (8)N1—C4—H4118.6
O21iii—Ba1—O23i90.72 (9)C3—C4—H4118.6
O23—Ba1—O23i144.99 (13)C2—C3—C4119.1 (4)
O22—Ba1—O23i110.95 (9)C2—C3—H3120.5
O11ii—Ba1—O23i72.99 (9)C4—C3—H3120.5
N1iv—Ba1—O23i69.42 (10)N1—C5—C6123.7 (4)
O11i—Ba1—O21i89.70 (10)N1—C5—H5118.2
O12—Ba1—O21i144.55 (9)C6—C5—H5118.2
O12ii—Ba1—O21i144.57 (9)C5—N1—C4117.0 (3)
O21iii—Ba1—O21i59.85 (12)C5—N1—Ba1vi123.1 (3)
O23—Ba1—O21i113.59 (9)C4—N1—Ba1vi116.7 (3)
O22—Ba1—O21i71.48 (9)O23—N2—O22119.5 (3)
O11ii—Ba1—O21i113.41 (9)O23—N2—O21119.2 (4)
N1iv—Ba1—O21i71.98 (10)O22—N2—O21121.2 (4)
O23i—Ba1—O21i42.61 (8)O23—N2—Ba161.0 (2)
O11i—Ba1—C1ii95.72 (10)O22—N2—Ba161.8 (2)
O12—Ba1—C1ii88.64 (9)O21—N2—Ba1161.1 (3)
O12ii—Ba1—C1ii23.45 (9)N2—O21—Ba1iii115.2 (2)
O21iii—Ba1—C1ii171.80 (10)N2—O21—Ba1v98.4 (2)
O23—Ba1—C1ii87.59 (9)Ba1iii—O21—Ba1v120.15 (12)
O22—Ba1—C1ii120.38 (10)N2—O23—Ba197.1 (2)
O11ii—Ba1—C1ii23.48 (9)N2—O23—Ba1v98.9 (2)
N1iv—Ba1—C1ii64.16 (10)Ba1—O23—Ba1v144.99 (13)
O23i—Ba1—C1ii91.79 (9)N2—O22—Ba196.2 (2)
O21i—Ba1—C1ii126.14 (9)
O11i—Ba1—O12—C1134.6 (3)O23—Ba1—N2—O22159.4 (4)
O12ii—Ba1—O12—C1113.9 (4)O11ii—Ba1—N2—O22126.3 (2)
O21iii—Ba1—O12—C155.7 (3)N1iv—Ba1—N2—O2272.4 (2)
O23—Ba1—O12—C141.4 (3)O23i—Ba1—N2—O2222.7 (3)
O22—Ba1—O12—C18.8 (3)O21i—Ba1—N2—O221.5 (2)
O11ii—Ba1—O12—C1151.6 (3)C1ii—Ba1—N2—O22131.0 (2)
N1iv—Ba1—O12—C183.4 (4)O11i—Ba1—N2—O2110.9 (9)
O23i—Ba1—O12—C1139.5 (3)O12—Ba1—N2—O2138.8 (8)
O21i—Ba1—O12—C161.0 (4)O12ii—Ba1—N2—O21109.4 (8)
C1ii—Ba1—O12—C1129.3 (3)O21iii—Ba1—N2—O2148.1 (9)
N2—Ba1—O12—C121.8 (3)O23—Ba1—N2—O2196.1 (9)
O11i—Ba1—O12—Ba1ii111.48 (12)O22—Ba1—N2—O21104.5 (9)
O12ii—Ba1—O12—Ba1ii0.0O11ii—Ba1—N2—O21129.2 (8)
O21iii—Ba1—O12—Ba1ii169.62 (11)N1iv—Ba1—N2—O21176.9 (9)
O23—Ba1—O12—Ba1ii72.54 (10)O23i—Ba1—N2—O21127.2 (8)
O22—Ba1—O12—Ba1ii105.14 (11)O21i—Ba1—N2—O21106.0 (8)
O11ii—Ba1—O12—Ba1ii37.64 (11)C1ii—Ba1—N2—O21124.5 (8)
N1iv—Ba1—O12—Ba1ii30.6 (2)O23—N2—O21—Ba1iii138.6 (3)
O23i—Ba1—O12—Ba1ii106.57 (15)O22—N2—O21—Ba1iii40.6 (5)
O21i—Ba1—O12—Ba1ii174.94 (11)Ba1—N2—O21—Ba1iii53.2 (9)
C1ii—Ba1—O12—Ba1ii15.39 (11)O23—N2—O21—Ba1v9.6 (4)
N2—Ba1—O12—Ba1ii92.08 (11)O22—N2—O21—Ba1v169.6 (3)
Ba1—O12—C1—O1183.8 (5)Ba1—N2—O21—Ba1v75.9 (8)
Ba1ii—O12—C1—O1136.4 (4)O22—N2—O23—Ba120.9 (4)
Ba1—O12—C1—C2101.2 (4)O21—N2—O23—Ba1158.4 (3)
Ba1ii—O12—C1—C2138.5 (3)O22—N2—O23—Ba1v169.6 (3)
Ba1—O12—C1—Ba1ii120.3 (3)O21—N2—O23—Ba1v9.6 (4)
Ba1v—O11—C1—O1278.0 (6)Ba1—N2—O23—Ba1v148.76 (18)
Ba1ii—O11—C1—O1234.6 (4)O11i—Ba1—O23—N2110.1 (3)
Ba1v—O11—C1—C2107.0 (5)O12—Ba1—O23—N2117.6 (2)
Ba1ii—O11—C1—C2140.3 (3)O12ii—Ba1—O23—N2165.6 (3)
Ba1v—O11—C1—Ba1ii112.7 (4)O21iii—Ba1—O23—N234.9 (2)
O12—C1—C2—C6167.9 (4)O22—Ba1—O23—N211.1 (2)
O11—C1—C2—C616.9 (6)O11ii—Ba1—O23—N2153.4 (2)
Ba1ii—C1—C2—C6109.2 (5)N1iv—Ba1—O23—N288.8 (2)
O12—C1—C2—C318.2 (6)O23i—Ba1—O23—N263.2 (3)
O11—C1—C2—C3157.1 (4)O21i—Ba1—O23—N224.2 (3)
Ba1ii—C1—C2—C364.7 (6)C1ii—Ba1—O23—N2152.9 (2)
C3—C2—C6—C51.8 (6)O11i—Ba1—O23—Ba1v6.7 (3)
C1—C2—C6—C5172.2 (4)O12—Ba1—O23—Ba1v0.88 (18)
C6—C2—C3—C43.1 (6)O12ii—Ba1—O23—Ba1v77.65 (19)
C1—C2—C3—C4171.1 (4)O21iii—Ba1—O23—Ba1v81.8 (2)
N1—C4—C3—C20.7 (7)O22—Ba1—O23—Ba1v127.8 (3)
C2—C6—C5—N12.1 (7)O11ii—Ba1—O23—Ba1v89.8 (2)
C6—C5—N1—C44.4 (7)N1iv—Ba1—O23—Ba1v154.5 (2)
C6—C5—N1—Ba1vi154.9 (4)O23i—Ba1—O23—Ba1v180.0
C3—C4—N1—C53.0 (7)O21i—Ba1—O23—Ba1v140.93 (18)
C3—C4—N1—Ba1vi157.6 (4)C1ii—Ba1—O23—Ba1v90.3 (2)
O11i—Ba1—N2—O23106.9 (3)N2—Ba1—O23—Ba1v116.8 (3)
O12—Ba1—N2—O2357.3 (2)O23—N2—O22—Ba120.7 (4)
O12ii—Ba1—N2—O2313.3 (2)O21—N2—O22—Ba1158.5 (3)
O21iii—Ba1—N2—O23144.1 (2)O11i—Ba1—O22—N2119.4 (2)
O22—Ba1—N2—O23159.4 (4)O12—Ba1—O22—N236.6 (2)
O11ii—Ba1—N2—O2333.1 (3)O12ii—Ba1—O22—N235.7 (3)
N1iv—Ba1—N2—O2387.0 (2)O21iii—Ba1—O22—N2117.1 (3)
O23i—Ba1—N2—O23136.8 (3)O23—Ba1—O22—N211.1 (2)
O21i—Ba1—N2—O23157.9 (2)O11ii—Ba1—O22—N273.8 (3)
C1ii—Ba1—N2—O2328.4 (2)N1iv—Ba1—O22—N2102.4 (2)
O11i—Ba1—N2—O2293.6 (3)O23i—Ba1—O22—N2162.0 (2)
O12—Ba1—N2—O22143.3 (2)O21i—Ba1—O22—N2178.4 (3)
O12ii—Ba1—N2—O22146.1 (2)C1ii—Ba1—O22—N256.8 (3)
O21iii—Ba1—N2—O2256.5 (2)
Symmetry codes: (i) x+1, y, z; (ii) x, y, z; (iii) x, y+1, z; (iv) x+1, y, z+1; (v) x1, y, z; (vi) x1, y, z1.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds