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In the title compound, [Cd(C12H6O4)(C4H9NO)]n, each CdII atom is coordinated by six O atoms from four naphthalene-1,4-dicarboxyl­ate (L) ligands (three monodentate and one bidentate) and one O-bonded N,N-dimethyl­acetamide mol­ecule in a very distorted octa­hedral coordination. Each L ligand bridges five CdII atoms, generating a distinctive three-dimensional coordination polymer.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806046642/hb2191sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806046642/hb2191Isup2.hkl
Contains datablock I

CCDC reference: 629837

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.028
  • wR factor = 0.067
  • Data-to-parameter ratio = 15.7

checkCIF/PLATON results

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Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.05 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.27 Ratio PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C14 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C15 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C16
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.44 From the CIF: _reflns_number_total 3266 Count of symmetry unique reflns 1895 Completeness (_total/calc) 172.35% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1371 Fraction of Friedel pairs measured 0.723 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10 = . R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.

Poly[(N,N-dimethylacetamide)(µ5-naphthalene-1,4-dicarboxylato)cadmium(II)] top
Crystal data top
[Cd(C12H6O4)(C4H9NO)]F(000) = 824
Mr = 413.69Dx = 1.914 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 12037 reflections
a = 6.8711 (14) Åθ = 3.0–27.4°
b = 14.010 (3) ŵ = 1.55 mm1
c = 14.915 (3) ÅT = 292 K
V = 1435.7 (5) Å3Block, colorless
Z = 40.33 × 0.31 × 0.25 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3266 independent reflections
Radiation source: rotating anode3029 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
Detector resolution: 10.0 pixels mm-1θmax = 27.4°, θmin = 3.1°
ω scansh = 88
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1718
Tmin = 0.635, Tmax = 0.687l = 1919
14000 measured reflections
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)] = 0.028H-atom parameters constrained
wR(F2) = 0.067 w = 1/[σ2(Fo2) + (0.0303P)2 + 1.3739P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
3266 reflectionsΔρmax = 0.60 e Å3
208 parametersΔρmin = 0.72 e Å3
0 restraintsAbsolute structure: Flack (1983), 1371 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.02 (3)
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
C10.1232 (6)0.1346 (2)0.1350 (2)0.0220 (7)
C20.1289 (5)0.0677 (2)0.2147 (2)0.0187 (7)
C30.1382 (5)0.0997 (2)0.3061 (2)0.0189 (7)
C40.1443 (6)0.1984 (3)0.3302 (2)0.0282 (8)
H40.14810.24460.28550.034*
C50.1448 (7)0.2259 (3)0.4187 (3)0.0327 (9)
H50.14890.29050.43310.039*
C60.1390 (7)0.1579 (3)0.4875 (2)0.0319 (9)
H60.13790.17770.54700.038*
C70.1350 (6)0.0633 (2)0.4678 (2)0.0272 (7)
H70.13340.01890.51410.033*
C80.1331 (5)0.0308 (2)0.3769 (2)0.0194 (7)
C90.1350 (6)0.0683 (2)0.3554 (2)0.0212 (7)
C100.1271 (6)0.1454 (2)0.4255 (2)0.0227 (7)
C110.1370 (6)0.0965 (2)0.2671 (2)0.0228 (7)
H110.14510.16110.25330.027*
C120.1267 (6)0.0289 (2)0.1974 (2)0.0214 (7)
H120.11840.04990.13840.026*
C130.3690 (7)0.4939 (3)0.1593 (3)0.0347 (9)
C140.3652 (8)0.5614 (4)0.0788 (3)0.0498 (12)
H14A0.35840.62620.09950.075*
H14B0.48130.55270.04390.075*
H14C0.25340.54760.04240.075*
C150.3585 (8)0.6341 (3)0.2587 (4)0.0561 (15)
H15A0.35350.64230.32260.084*
H15B0.47380.66410.23560.084*
H15C0.24570.66290.23200.084*
C160.3687 (8)0.4680 (4)0.3172 (3)0.0568 (14)
H16A0.36280.50450.37170.085*
H16B0.25980.42520.31470.085*
H16C0.48750.43200.31580.085*
N10.3622 (6)0.5346 (3)0.2379 (3)0.0432 (10)
O10.3777 (5)0.4076 (2)0.14796 (19)0.0399 (7)
O20.2231 (4)0.2091 (2)0.13878 (16)0.0326 (6)
O30.0165 (4)0.10789 (19)0.07050 (16)0.0303 (6)
O40.0056 (4)0.14516 (19)0.48339 (17)0.0304 (6)
O50.2538 (4)0.21140 (18)0.42118 (16)0.0275 (6)
Cd10.39104 (4)0.299776 (18)0.039401 (15)0.02554 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0256 (18)0.0207 (15)0.0198 (15)0.0056 (15)0.0016 (16)0.0041 (12)
C20.0203 (17)0.0184 (15)0.0174 (15)0.0006 (14)0.0002 (14)0.0056 (12)
C30.0203 (18)0.0211 (16)0.0154 (14)0.0002 (14)0.0001 (13)0.0017 (13)
C40.041 (2)0.0180 (15)0.0256 (16)0.0002 (19)0.0005 (15)0.0025 (15)
C50.047 (3)0.0213 (18)0.0295 (18)0.0015 (16)0.0001 (19)0.0036 (14)
C60.047 (3)0.0305 (19)0.0180 (16)0.0011 (19)0.0012 (17)0.0057 (14)
C70.035 (2)0.0281 (17)0.0182 (16)0.0012 (15)0.0001 (18)0.0013 (14)
C80.0241 (19)0.0193 (15)0.0150 (14)0.0045 (14)0.0008 (14)0.0021 (12)
C90.0212 (19)0.0221 (17)0.0203 (16)0.0008 (14)0.0005 (15)0.0057 (12)
C100.034 (2)0.0188 (16)0.0150 (13)0.0011 (16)0.0076 (16)0.0048 (12)
C110.029 (2)0.0163 (15)0.0228 (16)0.0033 (15)0.0009 (15)0.0005 (13)
C120.0281 (19)0.0212 (16)0.0149 (14)0.0007 (15)0.0016 (15)0.0005 (12)
C130.026 (2)0.038 (2)0.041 (2)0.0012 (19)0.0011 (19)0.0138 (19)
C140.046 (3)0.054 (3)0.049 (3)0.001 (3)0.005 (2)0.013 (2)
C150.043 (3)0.045 (3)0.080 (4)0.004 (2)0.007 (3)0.035 (3)
C160.043 (3)0.097 (4)0.031 (2)0.003 (3)0.002 (2)0.005 (3)
N10.034 (2)0.046 (2)0.049 (2)0.0000 (18)0.0025 (19)0.0216 (18)
O10.0452 (18)0.0362 (15)0.0382 (15)0.0025 (16)0.0011 (16)0.0188 (13)
O20.0517 (18)0.0246 (14)0.0213 (11)0.0128 (14)0.0041 (12)0.0059 (11)
O30.0492 (17)0.0254 (14)0.0163 (11)0.0009 (13)0.0091 (12)0.0074 (10)
O40.0425 (16)0.0278 (14)0.0210 (13)0.0040 (12)0.0032 (12)0.0069 (10)
O50.0376 (14)0.0198 (14)0.0249 (11)0.0046 (12)0.0029 (11)0.0041 (11)
Cd10.04430 (15)0.01730 (11)0.01502 (10)0.00668 (12)0.00640 (12)0.00170 (10)
Geometric parameters (Å, º) top
C1—O21.250 (4)C11—H110.9300
C1—O31.266 (4)C12—H120.9300
C1—C21.514 (4)C13—O11.221 (5)
C2—C121.377 (5)C13—N11.305 (5)
C2—C31.437 (4)C13—C141.528 (6)
C3—C81.430 (4)C14—H14A0.9600
C3—C41.430 (5)C14—H14B0.9600
C4—C51.375 (5)C14—H14C0.9600
C4—H40.9300C15—N11.429 (5)
C5—C61.401 (6)C15—H15A0.9600
C5—H50.9300C15—H15B0.9600
C6—C71.359 (5)C15—H15C0.9600
C6—H60.9300C16—N11.507 (7)
C7—C81.430 (5)C16—H16A0.9600
C7—H70.9300C16—H16B0.9600
C8—C91.425 (5)C16—H16C0.9600
C9—C111.374 (5)Cd1—O12.217 (3)
C9—C101.504 (4)Cd1—O22.268 (3)
C10—O41.255 (5)Cd1—O3ii2.259 (2)
C10—O51.272 (5)Cd1—O5iii2.373 (3)
C10—Cd1i2.753 (3)Cd1—O4iii2.451 (3)
C11—C121.409 (5)Cd1—O5iv2.515 (3)
O2—C1—O3126.8 (3)C13—C14—H14B109.5
O2—C1—C2117.8 (3)H14A—C14—H14B109.5
O3—C1—C2115.4 (3)C13—C14—H14C109.5
C12—C2—C3118.9 (3)H14A—C14—H14C109.5
C12—C2—C1117.5 (3)H14B—C14—H14C109.5
C3—C2—C1123.6 (3)N1—C15—H15A109.5
C8—C3—C4117.9 (3)N1—C15—H15B109.5
C8—C3—C2119.3 (3)H15A—C15—H15B109.5
C4—C3—C2122.7 (3)N1—C15—H15C109.5
C5—C4—C3120.8 (3)H15A—C15—H15C109.5
C5—C4—H4119.6H15B—C15—H15C109.5
C3—C4—H4119.6N1—C16—H16A109.5
C4—C5—C6120.8 (3)N1—C16—H16B109.5
C4—C5—H5119.6H16A—C16—H16B109.5
C6—C5—H5119.6N1—C16—H16C109.5
C7—C6—C5120.4 (3)H16A—C16—H16C109.5
C7—C6—H6119.8H16B—C16—H16C109.5
C5—C6—H6119.8C13—N1—C15128.5 (5)
C6—C7—C8121.1 (3)C13—N1—C16115.7 (4)
C6—C7—H7119.5C15—N1—C16115.7 (4)
C8—C7—H7119.5C13—O1—Cd1141.0 (3)
C9—C8—C3119.4 (3)C1—O2—Cd1135.8 (2)
C9—C8—C7121.5 (3)C1—O3—Cd1v127.1 (2)
C3—C8—C7119.0 (3)C10—O4—Cd1i89.9 (2)
C11—C9—C8119.7 (3)C10—O5—Cd1i93.1 (2)
C11—C9—C10117.4 (3)C10—O5—Cd1vi127.4 (2)
C8—C9—C10122.9 (3)Cd1i—O5—Cd1vi105.41 (9)
O4—C10—O5122.3 (3)O1—Cd1—O3ii98.94 (11)
O4—C10—C9120.1 (3)O1—Cd1—O283.31 (11)
O5—C10—C9117.5 (3)O3ii—Cd1—O2171.59 (11)
O4—C10—Cd1i62.93 (18)O1—Cd1—O5iii151.76 (11)
O5—C10—Cd1i59.41 (17)O3ii—Cd1—O5iii85.40 (10)
C9—C10—Cd1i174.0 (2)O2—Cd1—O5iii88.85 (9)
C9—C11—C12120.9 (3)O1—Cd1—O4iii149.84 (11)
C9—C11—H11119.6O3ii—Cd1—O4iii97.83 (9)
C12—C11—H11119.6O2—Cd1—O4iii83.74 (10)
C2—C12—C11121.5 (3)O5iii—Cd1—O4iii54.58 (9)
C2—C12—H12119.3O1—Cd1—O5iv84.94 (11)
C11—C12—H12119.3O3ii—Cd1—O5iv80.50 (10)
O1—C13—N1123.9 (4)O2—Cd1—O5iv107.82 (10)
O1—C13—C14120.3 (4)O5iii—Cd1—O5iv123.24 (8)
N1—C13—C14115.8 (4)O4iii—Cd1—O5iv73.34 (9)
C13—C14—H14A109.5
Symmetry codes: (i) x+1/2, y, z+1/2; (ii) x+1/2, y1/2, z; (iii) x+1/2, y, z1/2; (iv) x+1, y1/2, z+1/2; (v) x1/2, y1/2, z; (vi) x+1, y+1/2, z+1/2.
 

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