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 complex, [Cd2(C7H3NO4)2(CH3OH)2(H2O)]n, each Cd atom has a penta­gonal–bipyramidal geometry (CdNO6). The anionic pyridine-2,6-dicarboxyl­ate (pydc) ligands adopt a κ5O:O,N,O′:O′ coordination mode. Two symmetry-related CdII centers are linked by a pair of carboxyl­ate groups from two pydc ligands as well as a bridging oxygen from a water mol­ecule located on a twofold axis, to form a dinuclear unit. These dinuclear units are further connected via carboxyl­ate O atoms to build a one-dimensional polymeric chain. O—H...O hydrogen bonds are observed within this chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052354/dn2103sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052354/dn2103Isup2.hkl
Contains datablock I

CCDC reference: 633677

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.019
  • wR factor = 0.048
  • Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.30 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.14 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.27
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 2 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX-II (Bruker, 2003); 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: SHELXTL (Bruker, 2001) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXTL.

poly[[[bis[methanolcadmium(II)]-µ2-aqua]-bis(µ3– pyridine-2,6-dicarboxylato-κ5O:O,N,O':O')] top
Crystal data top
[Cd2(C7H3NO4)2(CH4O)2(H2O)]F(000) = 1240
Mr = 637.11Dx = 2.104 Mg m3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 4282 reflections
a = 7.8099 (11) Åθ = 2.6–27.7°
b = 19.180 (3) ŵ = 2.18 mm1
c = 13.4279 (18) ÅT = 294 K
V = 2011.5 (5) Å3Block, colorless
Z = 40.32 × 0.24 × 0.22 mm
Data collection top
Bruker APEX-II CCD area-detector
diffractometer
1783 independent reflections
Radiation source: fine-focus sealed tube1507 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
ω and φ scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 96
Tmin = 0.578, Tmax = 0.646k = 2222
10139 measured reflectionsl = 1515
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)] = 0.019Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.048H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0231P)2 + 1.659P]
where P = (Fo2 + 2Fc2)/3
1783 reflections(Δ/σ)max = 0.001
142 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.52 e Å3
Special details top

Experimental. IR (KBr pellet, cm-1): 3376 (b), 1589 (versus), 1435 (s), 1389 (versus), 1275 (m), 1188 (m), 1082 (m), 1019 (m), 957 (w), 902 (m), 814 (w), 771 (m), 720 (s), 665(m), 597 (w).

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
Cd10.08534 (3)0.007599 (9)0.366725 (13)0.02531 (8)
O10.1792 (2)0.04024 (9)0.19785 (12)0.0305 (4)
O20.2821 (3)0.12526 (11)0.10127 (14)0.0535 (7)
O30.0661 (2)0.06388 (9)0.52397 (12)0.0299 (4)
O40.1479 (3)0.15531 (11)0.61413 (12)0.0411 (5)
O50.3021 (3)0.05840 (12)0.42608 (15)0.0480 (6)
H5A0.27330.08590.48060.058*
O60.00000.07939 (12)0.25000.0294 (6)
H6A0.07120.10960.28720.044*
N10.1889 (3)0.12079 (11)0.35853 (15)0.0275 (5)
C10.2341 (4)0.10110 (14)0.18226 (19)0.0326 (6)
C20.2364 (4)0.14966 (14)0.27189 (18)0.0307 (6)
C30.1856 (4)0.16033 (14)0.44036 (19)0.0301 (6)
C40.1284 (4)0.12418 (13)0.53451 (18)0.0279 (6)
C50.2257 (4)0.23064 (15)0.4381 (2)0.0459 (8)
H50.22070.25740.49580.055*
C60.2732 (5)0.26006 (16)0.3487 (2)0.0531 (10)
H60.30210.30700.34550.064*
C70.2777 (4)0.21937 (15)0.2637 (2)0.0454 (8)
H70.30780.23850.20260.055*
C80.4712 (6)0.0650 (3)0.3951 (3)0.0922 (16)
H8A0.49910.11350.38800.138*
H8B0.54560.04420.44370.138*
H8C0.48580.04190.33230.138*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03800 (14)0.02060 (12)0.01732 (12)0.00288 (8)0.00019 (8)0.00039 (7)
O10.0408 (12)0.0280 (10)0.0227 (10)0.0049 (8)0.0025 (8)0.0014 (8)
O20.091 (2)0.0477 (13)0.0215 (10)0.0279 (13)0.0127 (12)0.0022 (9)
O30.0492 (12)0.0230 (10)0.0174 (9)0.0095 (9)0.0021 (8)0.0008 (7)
O40.0678 (15)0.0338 (11)0.0215 (11)0.0200 (10)0.0080 (9)0.0085 (8)
O50.0412 (14)0.0657 (15)0.0370 (12)0.0140 (11)0.0070 (10)0.0186 (11)
O60.0475 (17)0.0203 (13)0.0203 (13)0.0000.0049 (12)0.000
N10.0380 (14)0.0249 (12)0.0196 (11)0.0065 (10)0.0020 (10)0.0012 (9)
C10.0394 (17)0.0348 (15)0.0237 (14)0.0070 (13)0.0021 (13)0.0013 (11)
C20.0393 (17)0.0309 (14)0.0220 (14)0.0093 (13)0.0031 (12)0.0010 (11)
C30.0403 (17)0.0285 (15)0.0214 (13)0.0076 (12)0.0027 (12)0.0008 (11)
C40.0376 (17)0.0252 (14)0.0210 (14)0.0037 (12)0.0023 (11)0.0010 (11)
C50.075 (2)0.0300 (16)0.0329 (16)0.0179 (16)0.0102 (16)0.0056 (13)
C60.091 (3)0.0275 (16)0.0405 (17)0.0249 (18)0.0155 (18)0.0007 (13)
C70.069 (2)0.0373 (17)0.0298 (16)0.0176 (16)0.0104 (16)0.0058 (13)
C80.059 (3)0.143 (5)0.075 (3)0.020 (3)0.010 (2)0.017 (3)
Geometric parameters (Å, º) top
Cd1—O52.259 (2)N1—C31.335 (3)
Cd1—N12.319 (2)N1—C21.341 (3)
Cd1—O1i2.3261 (19)C1—C21.522 (4)
Cd1—O3ii2.3309 (17)C2—C71.380 (4)
Cd1—O32.3762 (17)C3—C51.385 (4)
Cd1—O62.3843 (17)C3—C41.509 (3)
Cd1—O12.4640 (17)C5—C61.378 (4)
Cd1—Cd1i3.4064 (5)C5—H50.9300
O1—C11.261 (3)C6—C71.383 (4)
O2—C11.240 (3)C6—H60.9300
O3—C41.263 (3)C7—H70.9300
O4—C41.234 (3)C8—H8A0.9600
O5—C81.391 (5)C8—H8B0.9600
O5—H5A0.9300C8—H8C0.9600
O6—H6A0.9454
O5—Cd1—N1106.26 (8)C8—O5—H5A114.5
O5—Cd1—O1i161.40 (7)Cd1—O5—H5A114.5
N1—Cd1—O1i92.29 (7)Cd1—O6—Cd1i91.18 (8)
O5—Cd1—O3ii80.13 (7)Cd1—O6—H6A104.2
N1—Cd1—O3ii139.24 (6)Cd1i—O6—H6A127.7
O1i—Cd1—O3ii86.70 (6)C3—N1—C2119.0 (2)
O5—Cd1—O389.34 (7)C3—N1—Cd1119.07 (17)
N1—Cd1—O368.83 (6)C2—N1—Cd1121.62 (17)
O1i—Cd1—O398.79 (6)O2—C1—O1126.5 (3)
O3ii—Cd1—O371.07 (7)O2—C1—C2117.5 (2)
O5—Cd1—O692.82 (7)O1—C1—C2116.0 (2)
N1—Cd1—O6136.16 (6)N1—C2—C7122.3 (2)
O1i—Cd1—O672.25 (5)N1—C2—C1115.5 (2)
O3ii—Cd1—O681.98 (5)C7—C2—C1122.2 (2)
O3—Cd1—O6152.18 (5)N1—C3—C5122.1 (2)
O5—Cd1—O1104.14 (7)N1—C3—C4115.7 (2)
N1—Cd1—O167.34 (6)C5—C3—C4122.2 (2)
O1i—Cd1—O181.52 (7)O4—C4—O3126.0 (2)
O3ii—Cd1—O1151.63 (6)O4—C4—C3117.8 (2)
O3—Cd1—O1136.15 (6)O3—C4—C3116.2 (2)
O6—Cd1—O169.88 (5)C6—C5—C3118.6 (3)
O5—Cd1—Cd1i128.16 (6)C6—C5—H5120.7
N1—Cd1—Cd1i95.32 (5)C3—C5—H5120.7
O1i—Cd1—Cd1i46.33 (4)C5—C6—C7119.7 (3)
O3ii—Cd1—Cd1i112.39 (5)C5—C6—H6120.2
O3—Cd1—Cd1i142.47 (5)C7—C6—H6120.2
O6—Cd1—Cd1i44.41 (4)C2—C7—C6118.4 (3)
O1—Cd1—Cd1i43.07 (4)C2—C7—H7120.8
C1—O1—Cd1i119.29 (18)C6—C7—H7120.8
C1—O1—Cd1119.28 (16)O5—C8—H8A109.5
Cd1i—O1—Cd190.61 (6)O5—C8—H8B109.5
C4—O3—Cd1ii131.59 (16)H8A—C8—H8B109.5
C4—O3—Cd1119.43 (15)O5—C8—H8C109.5
Cd1ii—O3—Cd1108.93 (7)H8A—C8—H8C109.5
C8—O5—Cd1131.1 (2)H8B—C8—H8C109.5
O5—Cd1—O1—C1103.9 (2)O3ii—Cd1—N1—C310.1 (3)
N1—Cd1—O1—C11.9 (2)O3—Cd1—N1—C30.8 (2)
O1i—Cd1—O1—C194.2 (2)O6—Cd1—N1—C3164.22 (17)
O3ii—Cd1—O1—C1160.71 (19)O1—Cd1—N1—C3177.6 (2)
O3—Cd1—O1—C10.3 (2)Cd1i—Cd1—N1—C3144.1 (2)
O6—Cd1—O1—C1168.3 (2)O5—Cd1—N1—C2103.0 (2)
Cd1i—Cd1—O1—C1124.5 (2)O1i—Cd1—N1—C275.7 (2)
O5—Cd1—O1—Cd1i131.58 (7)O3ii—Cd1—N1—C2163.32 (19)
N1—Cd1—O1—Cd1i126.43 (9)O3—Cd1—N1—C2174.3 (2)
O1i—Cd1—O1—Cd1i30.34 (8)O6—Cd1—N1—C29.2 (3)
O3ii—Cd1—O1—Cd1i36.17 (16)O1—Cd1—N1—C24.1 (2)
O3—Cd1—O1—Cd1i124.24 (8)Cd1i—Cd1—N1—C229.4 (2)
O6—Cd1—O1—Cd1i43.77 (5)Cd1i—O1—C1—O269.2 (4)
O5—Cd1—O3—C4102.7 (2)Cd1—O1—C1—O2178.4 (3)
N1—Cd1—O3—C45.1 (2)Cd1i—O1—C1—C2109.0 (2)
O1i—Cd1—O3—C494.1 (2)Cd1—O1—C1—C20.2 (3)
O3ii—Cd1—O3—C4177.6 (3)C3—N1—C2—C71.8 (5)
O6—Cd1—O3—C4162.55 (18)Cd1—N1—C2—C7171.7 (2)
O1—Cd1—O3—C47.3 (2)C3—N1—C2—C1179.2 (3)
Cd1i—Cd1—O3—C475.2 (2)Cd1—N1—C2—C15.7 (3)
O5—Cd1—O3—Cd1ii79.79 (9)O2—C1—C2—N1177.9 (3)
N1—Cd1—O3—Cd1ii172.47 (10)O1—C1—C2—N13.7 (4)
O1i—Cd1—O3—Cd1ii83.42 (8)O2—C1—C2—C74.7 (5)
O3ii—Cd1—O3—Cd1ii0.0O1—C1—C2—C7173.7 (3)
O6—Cd1—O3—Cd1ii15.01 (17)C2—N1—C3—C51.6 (4)
O1—Cd1—O3—Cd1ii170.30 (7)Cd1—N1—C3—C5172.0 (2)
Cd1i—Cd1—O3—Cd1ii102.39 (7)C2—N1—C3—C4179.2 (3)
N1—Cd1—O5—C852.1 (4)Cd1—N1—C3—C45.5 (3)
O1i—Cd1—O5—C8123.8 (4)Cd1ii—O3—C4—O413.5 (5)
O3ii—Cd1—O5—C8169.3 (4)Cd1—O3—C4—O4169.6 (2)
O3—Cd1—O5—C8119.8 (4)Cd1ii—O3—C4—C3167.37 (17)
O6—Cd1—O5—C887.9 (4)Cd1—O3—C4—C39.5 (3)
O1—Cd1—O5—C818.0 (4)N1—C3—C4—O4169.3 (3)
Cd1i—Cd1—O5—C858.5 (4)C5—C3—C4—O413.2 (4)
O5—Cd1—O6—Cd1i146.48 (5)N1—C3—C4—O310.0 (4)
N1—Cd1—O6—Cd1i29.35 (9)C5—C3—C4—O3167.6 (3)
O1i—Cd1—O6—Cd1i44.82 (5)N1—C3—C5—C61.1 (5)
O3ii—Cd1—O6—Cd1i133.91 (5)C4—C3—C5—C6178.5 (3)
O3—Cd1—O6—Cd1i119.59 (12)C3—C5—C6—C70.8 (6)
O1—Cd1—O6—Cd1i42.45 (5)N1—C2—C7—C61.5 (5)
O5—Cd1—N1—C383.6 (2)C1—C2—C7—C6178.7 (3)
O1i—Cd1—N1—C397.7 (2)C5—C6—C7—C21.0 (6)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O2iii0.931.792.684 (3)161
O6—H6A···O4ii0.951.702.604 (2)159
Symmetry codes: (ii) x, y, z+1; (iii) x, y, z+1/2.
 

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