Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The polymeric title compound, {[Cu(C8H3NO6)(C10H8N2)]·H2O}n, has two disordered nitro­terephthalate units located around centres of inversion; one functions in a μ2-bridging mode and the other in a μ4-bridging mode to surround the five-coordinated Cu atom in a square-pyramidal geometry. The crystal structure reveals a two-dimensional hydrogen-bonded network involving a water mol­ecule of crystallization.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003466/kp6038sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003466/kp6038Isup2.hkl
Contains datablock I

CCDC reference: 269800

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.052
  • wR factor = 0.108
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.66 Ratio
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O2
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.89 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT301_ALERT_3_C Main Residue Disorder ......................... 10.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C12 - C13 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C13 - C14_c ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C16 - C18 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C17 - C18_a ... 1.38 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C15 - C16 ... 1.53 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 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 12 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

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; 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.

Poly[[[(2,2'-bipyridine)copper(II)]-hemi(µ2-2-nitroterephthalato)hemi(µ4– 2-nitroterephthalato)] monohydrate] top
Crystal data top
[Cu(C8H3NO6)(C10H8N2)]·H2OZ = 2
Mr = 446.85F(000) = 454
Triclinic, P1Dx = 1.618 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.537 (1) ÅCell parameters from 963 reflections
b = 9.950 (1) Åθ = 2.3–20.4°
c = 11.363 (1) ŵ = 1.24 mm1
α = 94.156 (2)°T = 295 K
β = 107.839 (2)°Block, blue
γ = 113.535 (2)°0.23 × 0.19 × 0.17 mm
V = 917.31 (16) Å3
Data collection top
Bruker APEX area-detector
diffractometer
3534 independent reflections
Radiation source: fine-focus sealed tube2227 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
φ and ω scansθmax = 26.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1111
Tmin = 0.764, Tmax = 0.817k = 1212
5077 measured reflectionsl = 1411
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)] = 0.052Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.108H atoms treated by a mixture of independent and constrained refinement
S = 0.91 w = 1/[σ2(Fo2) + (0.0309P)2]
where P = (Fo2 + 2Fc2)/3
3534 reflections(Δ/σ)max = 0.001
295 parametersΔρmax = 0.40 e Å3
29 restraintsΔρmin = 0.41 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.49376 (7)0.33223 (6)0.52464 (5)0.0378 (2)
O10.5543 (4)0.4071 (4)0.7055 (3)0.0525 (9)
O20.3151 (6)0.2287 (5)0.6951 (4)0.0899 (14)
O30.7700 (13)0.3680 (13)0.9325 (9)0.124 (4)0.50
O40.8944 (16)0.6084 (18)0.9832 (13)0.174 (6)0.50
O50.3408 (4)0.4212 (3)0.4883 (3)0.0376 (8)
O60.1063 (4)0.2104 (4)0.3970 (4)0.0772 (12)
O70.0193 (10)0.3611 (9)0.2169 (7)0.082 (3)0.50
O80.2353 (10)0.2929 (11)0.1863 (7)0.095 (3)0.50
O1W0.1511 (8)0.0196 (7)0.8189 (4)0.135 (2)
H1W10.211 (7)0.088 (6)0.791 (6)0.161*
H1W20.058 (4)0.035 (7)0.761 (5)0.161*
N10.6448 (5)0.2354 (4)0.5605 (4)0.0453 (10)
N20.4367 (5)0.2277 (4)0.3480 (4)0.0457 (11)
N30.7732 (13)0.4851 (17)0.9639 (11)0.112 (5)0.50
N40.0966 (12)0.3505 (10)0.2492 (6)0.055 (2)0.50
C10.7537 (6)0.2502 (6)0.6743 (6)0.0598 (15)
H10.76180.31000.74520.072*
C20.8528 (7)0.1797 (7)0.6887 (7)0.0756 (19)
H20.92710.19150.76860.091*
C30.8426 (8)0.0933 (7)0.5872 (8)0.084 (2)
H30.90830.04350.59680.100*
C40.7371 (8)0.0790 (6)0.4716 (7)0.0711 (19)
H40.73240.02190.40070.085*
C50.6346 (6)0.1498 (5)0.4577 (5)0.0482 (14)
C60.5173 (7)0.1441 (5)0.3380 (5)0.0484 (13)
C70.4862 (9)0.0596 (7)0.2239 (6)0.080 (2)
H70.54440.00470.21910.096*
C80.3671 (11)0.0574 (8)0.1161 (7)0.108 (3)
H80.34050.00240.03840.130*
C90.2889 (8)0.1448 (7)0.1258 (5)0.082 (2)
H90.21130.14760.05400.099*
C100.3262 (7)0.2286 (6)0.2427 (5)0.0572 (15)
H100.27260.28760.24830.069*
C110.4450 (8)0.3425 (6)0.7509 (5)0.0537 (15)
C120.4756 (7)0.4223 (6)0.8818 (4)0.0509 (14)
C130.6295 (7)0.5016 (6)0.9743 (5)0.0568 (15)
H130.71960.50350.95740.068*0.50
C140.3445 (7)0.4221 (6)0.9099 (5)0.0586 (15)
H140.23830.36990.85000.070*
C150.1838 (6)0.3429 (6)0.4485 (5)0.0429 (12)
C160.0913 (5)0.4293 (5)0.4740 (5)0.0375 (11)
C170.1391 (5)0.5109 (5)0.5937 (5)0.0423 (12)
H170.23230.51920.65800.051*
C180.0489 (6)0.4195 (5)0.3816 (5)0.0449 (13)
H180.08320.36410.30020.054*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0397 (4)0.0434 (4)0.0398 (4)0.0257 (3)0.0182 (3)0.0037 (3)
O10.055 (2)0.071 (3)0.043 (2)0.038 (2)0.0205 (19)0.0063 (19)
O20.114 (4)0.060 (3)0.066 (3)0.004 (3)0.047 (3)0.010 (2)
O30.148 (8)0.162 (8)0.098 (7)0.115 (7)0.035 (5)0.014 (6)
O40.124 (8)0.228 (11)0.183 (10)0.083 (7)0.080 (7)0.005 (7)
O50.0262 (18)0.044 (2)0.046 (2)0.0189 (17)0.0153 (15)0.0051 (15)
O60.046 (2)0.041 (2)0.132 (3)0.020 (2)0.022 (2)0.009 (2)
O70.075 (6)0.119 (7)0.063 (5)0.052 (6)0.032 (5)0.007 (5)
O80.052 (6)0.148 (9)0.063 (6)0.053 (6)0.006 (4)0.025 (5)
O1W0.134 (5)0.109 (5)0.073 (3)0.012 (4)0.017 (3)0.012 (3)
N10.041 (3)0.041 (3)0.063 (3)0.021 (2)0.026 (2)0.014 (2)
N20.058 (3)0.047 (3)0.043 (3)0.029 (2)0.026 (2)0.008 (2)
N30.163 (16)0.128 (13)0.054 (7)0.091 (13)0.021 (9)0.001 (8)
N40.045 (6)0.069 (7)0.052 (6)0.034 (6)0.010 (5)0.002 (5)
C10.046 (4)0.057 (4)0.084 (4)0.030 (3)0.023 (3)0.021 (3)
C20.047 (4)0.075 (5)0.119 (6)0.040 (4)0.027 (4)0.041 (4)
C30.072 (5)0.064 (5)0.160 (8)0.054 (4)0.063 (5)0.051 (5)
C40.072 (5)0.056 (4)0.126 (6)0.044 (4)0.066 (4)0.033 (4)
C50.054 (4)0.031 (3)0.077 (4)0.019 (3)0.045 (3)0.014 (3)
C60.057 (4)0.041 (3)0.057 (4)0.021 (3)0.037 (3)0.007 (3)
C70.119 (6)0.073 (5)0.072 (5)0.053 (5)0.055 (4)0.007 (4)
C80.193 (9)0.085 (5)0.064 (5)0.066 (6)0.067 (5)0.000 (4)
C90.110 (6)0.079 (5)0.043 (4)0.037 (5)0.017 (4)0.006 (3)
C100.070 (4)0.057 (4)0.042 (3)0.027 (3)0.019 (3)0.002 (3)
C110.081 (5)0.042 (3)0.035 (3)0.028 (4)0.018 (3)0.000 (3)
C120.077 (4)0.044 (3)0.033 (3)0.026 (3)0.022 (3)0.004 (2)
C130.058 (4)0.067 (4)0.051 (4)0.030 (4)0.026 (3)0.000 (3)
C140.054 (4)0.070 (4)0.038 (3)0.019 (3)0.013 (3)0.003 (3)
C150.043 (3)0.039 (3)0.053 (3)0.023 (3)0.020 (3)0.009 (3)
C160.024 (3)0.035 (3)0.059 (3)0.014 (2)0.021 (2)0.012 (2)
C170.025 (3)0.049 (3)0.057 (3)0.020 (3)0.014 (2)0.015 (3)
C180.040 (3)0.044 (3)0.054 (3)0.018 (3)0.024 (3)0.010 (3)
Geometric parameters (Å, º) top
Cu1—O51.949 (3)C4—C51.395 (6)
Cu1—O11.955 (3)C4—H40.9300
Cu1—N11.994 (4)C5—C61.453 (7)
Cu1—N21.996 (4)C6—C71.372 (7)
Cu1—O5i2.373 (3)C7—C81.384 (8)
O1—C111.268 (6)C7—H70.9300
O2—C111.231 (6)C8—C91.371 (8)
O3—N31.179 (13)C8—H80.9300
O4—N31.250 (16)C9—C101.378 (7)
O5—C151.287 (5)C9—H90.9300
O5—Cu1i2.373 (3)C10—H100.9300
O6—C151.213 (5)C11—C121.518 (6)
O7—N41.236 (9)C12—C131.375 (7)
O8—N41.160 (9)C12—C141.381 (6)
O1W—H1W10.85 (6)C13—C14ii1.370 (6)
O1W—H1W20.85 (5)C13—H130.9300
N1—C11.341 (6)C14—C13ii1.370 (6)
N1—C51.349 (6)C14—H140.9300
N2—C101.333 (6)C15—C161.525 (6)
N2—C61.359 (5)C16—C171.372 (6)
C1—C21.365 (6)C16—C181.386 (6)
C1—H10.9300C17—C18iii1.376 (5)
C2—C31.341 (8)C17—H170.9300
C2—H20.9300C18—C17iii1.376 (5)
C3—C41.344 (8)C18—H180.9300
C3—H30.9300
O5—Cu1—O188.80 (12)N2—C6—C5114.4 (4)
O5—Cu1—N1178.37 (15)C7—C6—C5123.6 (5)
O1—Cu1—N191.64 (15)C6—C7—C8119.0 (6)
O5—Cu1—N298.57 (14)C6—C7—H7120.5
O1—Cu1—N2170.92 (15)C8—C7—H7120.5
N1—Cu1—N280.84 (17)C9—C8—C7118.9 (6)
O5—Cu1—O5i77.27 (12)C9—C8—H8120.5
O1—Cu1—O5i89.05 (13)C7—C8—H8120.5
N1—Cu1—O5i104.30 (13)C8—C9—C10119.6 (6)
N2—Cu1—O5i97.70 (13)C8—C9—H9120.2
C11—O1—Cu1115.6 (3)C10—C9—H9120.2
C15—O5—Cu1123.1 (3)N2—C10—C9122.1 (5)
C15—O5—Cu1i131.6 (3)N2—C10—H10119.0
Cu1—O5—Cu1i102.73 (12)C9—C10—H10119.0
H1W1—O1W—H1W2111 (6)O2—C11—O1125.6 (5)
C1—N1—C5118.9 (4)O2—C11—C12118.8 (5)
C1—N1—Cu1126.3 (4)O1—C11—C12115.4 (5)
C5—N1—Cu1114.8 (3)C13—C12—C14117.1 (5)
C10—N2—C6118.4 (4)C13—C12—C11123.5 (5)
C10—N2—Cu1126.8 (3)C14—C12—C11119.3 (5)
C6—N2—Cu1114.8 (3)C14ii—C13—C12122.7 (5)
O3—N3—O4123.4 (10)C14ii—C13—H13118.6
O8—N4—O7127.3 (8)C12—C13—H13118.6
N1—C1—C2121.7 (6)C13ii—C14—C12120.1 (5)
N1—C1—H1119.1C13ii—C14—H14119.9
C2—C1—H1119.1C12—C14—H14119.9
C3—C2—C1119.8 (6)O6—C15—O5126.7 (4)
C3—C2—H2120.1O6—C15—C16118.8 (5)
C1—C2—H2120.1O5—C15—C16114.5 (4)
C2—C3—C4119.8 (6)C17—C16—C18117.9 (4)
C2—C3—H3120.1C17—C16—C15120.0 (4)
C4—C3—H3120.1C18—C16—C15122.0 (4)
C3—C4—C5120.1 (6)C16—C17—C18iii119.8 (4)
C3—C4—H4119.9C16—C17—H17120.1
C5—C4—H4119.9C18iii—C17—H17120.1
N1—C5—C4119.6 (5)C17iii—C18—C16122.3 (4)
N1—C5—C6115.2 (4)C17iii—C18—H18118.9
C4—C5—C6125.2 (5)C16—C18—H18118.9
N2—C6—C7122.0 (5)
O5—Cu1—O1—C1170.1 (3)Cu1—N2—C6—C51.9 (5)
N1—Cu1—O1—C11108.3 (3)N1—C5—C6—N20.7 (6)
O5i—Cu1—O1—C11147.4 (3)C4—C5—C6—N2177.1 (4)
O1—Cu1—O5—C15107.0 (3)N1—C5—C6—C7178.0 (5)
N2—Cu1—O5—C1567.7 (3)C4—C5—C6—C74.2 (8)
O5i—Cu1—O5—C15163.7 (4)N2—C6—C7—C81.2 (9)
O1—Cu1—O5—Cu1i89.30 (14)C5—C6—C7—C8177.4 (6)
N2—Cu1—O5—Cu1i96.01 (14)C6—C7—C8—C92.8 (11)
O5i—Cu1—O5—Cu1i0.0C7—C8—C9—C102.2 (10)
O1—Cu1—N1—C17.7 (4)C6—N2—C10—C91.6 (8)
N2—Cu1—N1—C1177.4 (4)Cu1—N2—C10—C9175.9 (4)
O5i—Cu1—N1—C181.7 (4)C8—C9—C10—N20.0 (9)
O1—Cu1—N1—C5173.4 (3)Cu1—O1—C11—O28.7 (7)
N2—Cu1—N1—C51.5 (3)Cu1—O1—C11—C12166.6 (3)
O5i—Cu1—N1—C597.1 (3)O2—C11—C12—C13149.7 (6)
O5—Cu1—N2—C101.0 (4)O1—C11—C12—C1334.7 (7)
N1—Cu1—N2—C10179.5 (4)O2—C11—C12—C1433.1 (7)
O5i—Cu1—N2—C1077.2 (4)O1—C11—C12—C14142.5 (5)
O5—Cu1—N2—C6176.6 (3)C14—C12—C13—C14ii0.1 (9)
N1—Cu1—N2—C61.8 (3)C11—C12—C13—C14ii177.3 (5)
O5i—Cu1—N2—C6105.2 (3)C13—C12—C14—C13ii0.1 (9)
C5—N1—C1—C20.7 (7)C11—C12—C14—C13ii177.5 (5)
Cu1—N1—C1—C2179.5 (4)Cu1—O5—C15—O620.8 (7)
N1—C1—C2—C30.2 (8)Cu1i—O5—C15—O6137.7 (4)
C1—C2—C3—C41.3 (9)Cu1—O5—C15—C16157.4 (3)
C2—C3—C4—C52.1 (9)Cu1i—O5—C15—C1644.0 (5)
C1—N1—C5—C40.2 (7)O6—C15—C16—C17127.5 (5)
Cu1—N1—C5—C4178.8 (3)O5—C15—C16—C1750.9 (6)
C1—N1—C5—C6178.1 (4)O6—C15—C16—C1847.5 (7)
Cu1—N1—C5—C60.9 (5)O5—C15—C16—C18134.0 (5)
C3—C4—C5—N11.6 (8)C18—C16—C17—C18iii0.4 (7)
C3—C4—C5—C6179.3 (5)C15—C16—C17—C18iii175.7 (4)
C10—N2—C6—C71.0 (7)C17—C16—C18—C17iii0.4 (8)
Cu1—N2—C6—C7176.8 (4)C15—C16—C18—C17iii175.6 (4)
C10—N2—C6—C5179.7 (4)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z+2; (iii) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O20.85 (6)1.98 (6)2.815 (6)169 (6)
O1W—H1W2···O6iv0.85 (5)2.09 (4)2.879 (7)155 (8)
Symmetry code: (iv) x, y, z+1.
 

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