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, [Co(C5H4NPO3)]n, is a three-dimensional network coordination polymer containing tetra­hedrally coordinated CoII bound to one N atom from one 3-pyridylphospho­nate ligand and three O atoms, each from three other distinct 3-pyridylphospho­nate ligands. The structure exhibits two-dimensional cobalt phospho­nate layers, parallel to the ac crystal plane, constructed from the junction of Co3O6P3 12-membered rings. The inorganic layers are pillared through the N-atom donors of the tethering pyridyl rings to produce the three-dimensional crystal structure of (I).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807000530/wk2043sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807000530/wk2043Isup2.hkl
Contains datablock I

CCDC reference: 636825

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.033
  • wR factor = 0.065
  • Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT411_ALERT_2_B Short Inter H...H Contact H1 .. H1 .. 2.09 Ang.
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT747_ALERT_1_C D...A Calc 2.956(4), Rep 2.96000 ...... Missing su C1 -O3 1.555 1.555 PLAT747_ALERT_1_C D...A Calc 3.222(4), Rep 3.22000 ...... Missing su C5 -O2 1.555 2.455
0 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 2 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 0 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: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalMaker (CrystalMaker, 2005); software used to prepare material for publication: SHELXL97.

poly[(µ4-3-pyridylphosphonato-κ4-N,O,O',O'')cobalt(II)] top
Crystal data top
[Co(C5H4NO3P)]F(000) = 428
Mr = 215.99Dx = 2.176 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 5.1510 (6) ÅCell parameters from 7832 reflections
b = 15.0236 (16) Åθ = 2.7–28.3°
c = 9.5778 (11) ŵ = 2.79 mm1
β = 117.191 (2)°T = 173 K
V = 659.28 (13) Å3Block, blue
Z = 40.24 × 0.10 × 0.08 mm
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer
1600 independent reflections
Radiation source: fine-focus sealed tube1368 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
ω scansθmax = 28.3°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 66
Tmin = 0.554, Tmax = 0.808k = 1919
7832 measured reflectionsl = 1212
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.0152P)2 + 1.4525P]
where P = (Fo2 + 2Fc2)/3
1600 reflections(Δ/σ)max = 0.001
100 parametersΔρmax = 0.50 e Å3
0 restraintsΔρmin = 0.50 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.

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
Co10.26868 (8)0.70282 (2)0.48441 (4)0.01086 (11)
P10.06988 (15)0.83562 (5)0.19694 (8)0.01040 (15)
O10.1729 (4)0.80831 (13)0.3554 (2)0.0169 (4)
O20.3323 (4)0.77406 (13)0.1448 (2)0.0151 (4)
O30.0314 (4)0.84891 (13)0.0723 (2)0.0169 (4)
N10.2736 (5)1.09957 (15)0.1544 (3)0.0138 (5)
C10.1723 (6)1.01859 (18)0.1443 (3)0.0143 (6)
H10.08441.01200.07900.017*
C20.1908 (6)0.94438 (18)0.2251 (3)0.0119 (5)
C30.3191 (7)0.9562 (2)0.3249 (4)0.0197 (6)
H30.33630.90860.38210.024*
C40.4202 (7)1.0398 (2)0.3372 (4)0.0231 (7)
H40.50381.04890.40400.028*
C50.3961 (7)1.10935 (19)0.2500 (3)0.0169 (6)
H50.46761.16500.25800.020*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.01288 (18)0.00776 (17)0.01318 (18)0.00049 (15)0.00701 (14)0.00050 (15)
P10.0115 (3)0.0074 (3)0.0127 (3)0.0008 (3)0.0058 (3)0.0012 (3)
O10.0173 (10)0.0110 (10)0.0170 (10)0.0006 (8)0.0031 (9)0.0028 (8)
O20.0141 (10)0.0099 (9)0.0189 (10)0.0008 (7)0.0054 (8)0.0027 (8)
O30.0220 (11)0.0129 (10)0.0217 (11)0.0033 (8)0.0149 (9)0.0022 (8)
N10.0162 (12)0.0100 (11)0.0174 (12)0.0018 (9)0.0096 (10)0.0014 (9)
C10.0188 (14)0.0119 (13)0.0169 (14)0.0019 (11)0.0123 (12)0.0005 (11)
C20.0105 (12)0.0097 (12)0.0137 (13)0.0015 (10)0.0041 (11)0.0014 (10)
C30.0314 (17)0.0126 (14)0.0206 (15)0.0006 (12)0.0166 (14)0.0024 (11)
C40.0337 (18)0.0230 (16)0.0243 (17)0.0048 (14)0.0234 (15)0.0000 (13)
C50.0235 (15)0.0108 (13)0.0183 (14)0.0021 (12)0.0110 (13)0.0029 (11)
Geometric parameters (Å, º) top
Co1—O11.930 (2)N1—C11.345 (3)
Co1—O3i1.936 (2)C1—C21.385 (4)
Co1—O2ii1.954 (2)C1—H10.9300
Co1—N1iii2.051 (2)C2—C31.400 (4)
P1—O11.517 (2)C3—C41.385 (4)
P1—O31.518 (2)C3—H30.9300
P1—O21.521 (2)C4—C51.378 (4)
P1—C21.812 (3)C4—H40.9300
N1—C51.336 (4)C5—H50.9300
O1—Co1—O3i125.50 (9)C1—N1—Co1vi121.13 (18)
O1—Co1—O2ii103.10 (8)N1—C1—C2124.0 (3)
O3i—Co1—O2ii112.08 (9)N1—C1—H1118.0
O1—Co1—N1iii106.32 (9)C2—C1—H1118.0
O3i—Co1—N1iii100.13 (9)C1—C2—C3117.0 (3)
O2ii—Co1—N1iii108.89 (9)C1—C2—P1121.8 (2)
O1—P1—O3113.55 (12)C3—C2—P1121.2 (2)
O1—P1—O2111.52 (11)C4—C3—C2119.1 (3)
O3—P1—O2113.24 (12)C4—C3—H3120.4
O1—P1—C2106.10 (12)C2—C3—H3120.4
O3—P1—C2105.27 (12)C5—C4—C3119.6 (3)
O2—P1—C2106.43 (12)C5—C4—H4120.2
P1—O1—Co1135.67 (13)C3—C4—H4120.2
P1—O2—Co1iv127.42 (12)N1—C5—C4122.2 (3)
P1—O3—Co1v143.23 (13)N1—C5—H5118.9
C5—N1—C1118.0 (2)C4—C5—H5118.9
C5—N1—Co1vi120.72 (19)
O3—P1—O1—Co1112.63 (18)N1—C1—C2—C31.1 (4)
O2—P1—O1—Co116.7 (2)N1—C1—C2—P1176.2 (2)
C2—P1—O1—Co1132.23 (18)O1—P1—C2—C1118.9 (2)
O3i—Co1—O1—P161.9 (2)O3—P1—C2—C11.7 (3)
O2ii—Co1—O1—P1168.27 (17)O2—P1—C2—C1122.2 (2)
N1iii—Co1—O1—P153.8 (2)O1—P1—C2—C363.9 (3)
O1—P1—O2—Co1iv161.75 (14)O3—P1—C2—C3175.4 (2)
O3—P1—O2—Co1iv68.70 (17)O2—P1—C2—C355.0 (3)
C2—P1—O2—Co1iv46.47 (18)C1—C2—C3—C40.2 (4)
O1—P1—O3—Co1v44.8 (3)P1—C2—C3—C4177.1 (2)
O2—P1—O3—Co1v83.7 (2)C2—C3—C4—C50.8 (5)
C2—P1—O3—Co1v160.4 (2)C1—N1—C5—C40.2 (4)
C5—N1—C1—C21.0 (4)Co1vi—N1—C5—C4175.7 (2)
Co1vi—N1—C1—C2174.6 (2)C3—C4—C5—N11.0 (5)
Symmetry codes: (i) x, y+3/2, z+1/2; (ii) x+1, y+3/2, z+1/2; (iii) x, y1/2, z+1/2; (iv) x1, y+3/2, z1/2; (v) x, y+3/2, z1/2; (vi) x, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C1—H1···O30.932.532.96108
C5—H5···O2vii0.932.343.22157
Symmetry code: (vii) x1, y+1/2, 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