Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title polymeric compound, [Cu2(C8H3NO6)2(C10H8N2)(H2O)2]n, the unique Cu atom, the water mol­ecule and the nitro­gen heterocycle lie on mirror planes, and the disordered nitro­phthalate dianion lies on a twofold axis. The Cu atom shows square-planar coordination as it is bonded to the O atoms of two carboxyl groups, to the N atom of a pyridyl ring and to a water mol­ecule.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805005751/cf6404sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805005751/cf6404Isup2.hkl
Contains datablock I

CCDC reference: 269401

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.050
  • wR factor = 0.137
  • Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT215_ALERT_3_C Disordered N2 has ADP max/min Ratio ....... 3.60 PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.46 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.31 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.84 PLAT301_ALERT_3_C Main Residue Disorder ......................... 12.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C4 ... 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C4_e ... 1.38 Ang. PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 25 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 12 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); 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.

catena-Poly[[µ-4,4'-bipyridine-bis[aquacopper(II)]]-di-µ-2-nitroterephthalato] top
Crystal data top
[Cu2(C8H3NO6)2(C10H8N2)(H2O)2]F(000) = 1488
Mr = 737.52Dx = 1.826 Mg m3
Orthorhombic, CmcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2 b c 2Cell parameters from 1365 reflections
a = 21.662 (2) Åθ = 2.4–23.2°
b = 16.726 (2) ŵ = 1.67 mm1
c = 7.405 (1) ÅT = 295 K
V = 2683.0 (5) Å3Block, blue
Z = 40.29 × 0.15 × 0.12 mm
Data collection top
Bruker SMART area-detector
diffractometer
1579 independent reflections
Radiation source: fine-focus sealed tube980 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.082
φ and ω scansθmax = 27.5°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 2718
Tmin = 0.656, Tmax = 0.825k = 2121
7488 measured reflectionsl = 99
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)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H-atom parameters constrained
S = 0.92 w = 1/[σ2(Fo2) + (0.0768P)2]
where P = (Fo2 + 2Fc2)/3
1579 reflections(Δ/σ)max = 0.001
125 parametersΔρmax = 0.64 e Å3
15 restraintsΔρmin = 0.49 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.50000.65032 (5)0.8339 (1)0.0370 (3)
O10.4108 (1)0.6461 (2)0.8131 (5)0.051 (1)
O20.4018 (2)0.7729 (3)0.9007 (6)0.069 (1)
O30.3180 (5)0.5419 (7)0.964 (2)0.129 (4)0.50
O40.3030 (6)0.516 (1)0.676 (3)0.166 (6)0.50
O1w0.50000.7008 (4)0.5997 (6)0.051 (1)
N10.50000.5961 (3)1.0736 (7)0.037 (1)
N20.3011 (5)0.5542 (7)0.811 (2)0.131 (7)0.50
C10.3807 (2)0.7105 (4)0.8433 (6)0.046 (1)
C20.3127 (2)0.7075 (3)0.7958 (6)0.038 (1)
C30.2807 (2)0.7780 (3)0.7723 (6)0.040 (1)
C40.2809 (2)0.6380 (3)0.7717 (9)0.054 (1)
C50.5518 (2)0.5771 (4)1.1583 (8)0.064 (2)
C60.5534 (2)0.5389 (4)1.3219 (8)0.068 (2)
C70.50000.5194 (4)1.4090 (8)0.035 (1)
H1w0.53560.69640.55230.062*
H30.30120.82640.78680.048*
H40.30150.58950.78480.064*0.50
H50.58910.59041.10380.076*
H60.59120.52621.37410.081*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0167 (4)0.0530 (6)0.0414 (5)0.0000.0000.0163 (4)
O10.018 (2)0.074 (2)0.061 (2)0.002 (2)0.001 (1)0.030 (2)
O20.032 (2)0.103 (3)0.073 (3)0.007 (2)0.0179 (18)0.027 (2)
O30.093 (7)0.113 (7)0.180 (9)0.008 (6)0.016 (7)0.046 (7)
O40.106 (8)0.17 (1)0.23 (1)0.026 (7)0.050 (8)0.044 (8)
O1w0.019 (2)0.090 (4)0.045 (3)0.0000.0000.020 (3)
N10.025 (3)0.049 (4)0.038 (3)0.0000.0000.009 (3)
N20.026 (6)0.22 (2)0.14 (1)0.017 (8)0.023 (7)0.04 (2)
C10.022 (2)0.086 (4)0.030 (2)0.002 (2)0.003 (2)0.008 (3)
C20.021 (2)0.060 (3)0.033 (3)0.003 (2)0.002 (2)0.002 (2)
C30.024 (2)0.055 (3)0.041 (3)0.006 (2)0.003 (2)0.004 (2)
C40.033 (3)0.044 (3)0.084 (4)0.009 (2)0.005 (3)0.005 (3)
C50.022 (2)0.111 (5)0.058 (3)0.001 (3)0.000 (2)0.041 (4)
C60.026 (3)0.119 (5)0.057 (3)0.004 (3)0.003 (2)0.044 (4)
C70.034 (3)0.037 (4)0.034 (3)0.0000.0000.008 (3)
Geometric parameters (Å, º) top
Cu1—O11.939 (3)C2—C31.379 (7)
Cu1—O1i1.939 (3)C3—C3ii1.372 (8)
Cu1—O1w1.928 (5)C4—C4ii1.38 (1)
Cu1—N11.993 (5)C5—C61.370 (7)
O1—C11.278 (6)C6—C71.363 (6)
O2—C11.216 (7)C7—C6i1.363 (6)
O3—N21.212 (9)C7—C7iii1.50 (1)
O4—N21.19 (1)O1w—H1w0.85
N1—C5i1.324 (5)C3—H30.93
N1—C51.324 (5)C4—H40.93
C1—C21.516 (6)C5—H50.93
C2—C41.362 (7)C6—H60.93
O1—Cu1—O1i170.0 (2)C3ii—C3—C2121.2 (3)
O1—Cu1—O1w86.8 (1)C2—C4—C4ii121.4 (3)
O1—Cu1—N193.1 (1)N1—C5—C6123.5 (5)
O1i—Cu1—O1w86.8 (1)C7—C6—C5120.6 (5)
O1i—Cu1—N193.1 (1)C6i—C7—C6116.0 (6)
O1w—Cu1—N1178.9 (2)C6i—C7—C7iii122.0 (3)
C1—O1—Cu1117.7 (3)C6—C7—C7iii122.0 (3)
C5i—N1—C5115.8 (6)Cu1—O1w—H1w109.5
C5i—N1—Cu1122.1 (3)C3ii—C3—H3119.4
C5—N1—Cu1122.1 (3)C2—C3—H3119.4
O4—N2—O3134 (2)C2—C4—H4119.3
O2—C1—O1126.3 (4)C4ii—C4—H4119.3
O2—C1—C2118.4 (5)N1—C5—H5118.2
O1—C1—C2115.3 (5)C6—C5—H5118.2
C4—C2—C3117.4 (4)C7—C6—H6119.7
C4—C2—C1123.3 (5)C5—C6—H6119.7
C3—C2—C1119.3 (4)
O1w—Cu1—O1—C177.9 (4)O2—C1—C2—C317.1 (7)
O1i—Cu1—O1—C1129 (1)O1—C1—C2—C3161.0 (4)
N1—Cu1—O1—C1103.2 (4)C4—C2—C3—C3ii0.5 (8)
O1—Cu1—N1—C5i4.0 (5)C1—C2—C3—C3ii179.4 (5)
O1i—Cu1—N1—C5i176.2 (5)C3—C2—C4—C4ii1 (1)
O1—Cu1—N1—C5176.2 (5)C1—C2—C4—C4ii179.9 (7)
O1i—Cu1—N1—C54.0 (5)C5i—N1—C5—C61 (1)
Cu1—O1—C1—O27.5 (7)Cu1—N1—C5—C6179.1 (5)
Cu1—O1—C1—C2170.4 (3)N1—C5—C6—C71 (1)
O2—C1—C2—C4164.0 (5)C5—C6—C7—C6i1 (1)
O1—C1—C2—C417.9 (7)C5—C6—C7—C7iii177.6 (7)
Symmetry codes: (i) x+1, y, z; (ii) x+1/2, y, z+3/2; (iii) x+1, y+1, z+3.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w···O2iv0.851.832.625 (4)154
Symmetry code: (iv) x+1, y+3/2, z1/2.
 

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