Download citation
Download citation
link to html
The title compound, [Cd(NO3)2(C9H9N3)2]n, is a two-dimensional coordination polymer based on N-(4-pyridylmethyl)imidazole ligands bridging CdII ions. The CdII ion lies on an inversion centre and displays a distorted octa­hedral geometry, including four N atoms from four symmetry-related ligands and two O atoms from nitrate ions. The coordination arrangement results in an infinite two-dimensional rhombohedral grid in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807007593/bh2071sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807007593/bh2071Isup2.hkl
Contains datablock I

CCDC reference: 642909

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.008 Å
  • Disorder in main residue
  • R factor = 0.038
  • wR factor = 0.107
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1' PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cd1 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N4 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N4'
Alert level C 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 C3 PLAT301_ALERT_3_C Main Residue Disorder ......................... 19.00 Perc.
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 3 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 7 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

poly[bis(nitrato-κO)bis[µ-1-(4-pyridylmethyl)-1H-imidazole- κ2N:N']cadmium(II)] top
Crystal data top
[Cd(NO3)2(C9H9N3)2]F(000) = 556
Mr = 554.80Dx = 1.638 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 2258 reflections
a = 8.3567 (17) Åθ = 2.8–27.9°
b = 16.327 (3) ŵ = 1.02 mm1
c = 9.0472 (18) ÅT = 291 K
β = 114.330 (3)°Block, colourless
V = 1124.8 (4) Å30.30 × 0.24 × 0.16 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
1960 independent reflections
Radiation source: fine-focus sealed tube1630 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
φ and ω scansθmax = 25.1°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.749, Tmax = 0.853k = 1916
3912 measured reflectionsl = 1010
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.107H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0606P)2 + 1.6575P]
where P = (Fo2 + 2Fc2)/3
1960 reflections(Δ/σ)max < 0.001
164 parametersΔρmax = 1.03 e Å3
162 restraintsΔρmin = 0.66 e Å3
Special details top

Refinement. Highest peak 1.03 at 0.9222 0.0436 0.7103 [1.20 A from O1'] Deepest hole -0.66 at 0.0532 0.0007 0.3640 [0.34 A from O2]

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O10.2664 (7)0.4367 (5)0.8171 (8)0.0968 (19)0.675 (6)
O20.4231 (16)0.5007 (6)0.9044 (14)0.169 (4)0.675 (6)
O30.5469 (10)0.4200 (6)0.7129 (16)0.101 (2)0.675 (6)
N40.4134 (10)0.4557 (5)0.7998 (13)0.0749 (16)0.675 (6)
O1'0.3066 (17)0.4942 (9)0.842 (2)0.0968 (19)0.325 (6)
O2'0.371 (3)0.3750 (9)0.888 (2)0.169 (4)0.325 (6)
O3'0.559 (2)0.4459 (13)0.702 (3)0.101 (2)0.325 (6)
N4'0.408 (2)0.4365 (10)0.802 (3)0.0749 (16)0.325 (6)
Cd10.00000.50001.00000.04614 (19)
N10.0899 (5)0.3647 (2)0.9652 (5)0.0568 (9)
N20.3827 (7)0.0977 (2)0.9013 (6)0.0668 (12)
N30.4766 (5)0.0508 (2)0.7258 (4)0.0484 (8)
C10.0094 (7)0.3010 (4)0.9990 (7)0.0766 (18)
H10.08780.31131.02140.092*
C20.0628 (9)0.2222 (3)1.0021 (8)0.0770 (16)
H20.00410.18031.02920.092*
C30.2034 (7)0.2039 (3)0.9654 (6)0.0640 (13)
C40.2835 (7)0.2678 (3)0.9265 (7)0.0700 (14)
H40.37640.25850.89720.084*
C50.2247 (7)0.3473 (3)0.9309 (6)0.0628 (12)
H50.28390.39040.90830.075*
C60.2601 (10)0.1151 (3)0.9762 (9)0.092 (2)
H6A0.31510.09941.08960.110*
H6B0.15630.08130.92420.110*
C70.3364 (7)0.0639 (3)0.7535 (6)0.0566 (11)
H70.22200.05170.68170.068*
C80.6154 (7)0.0778 (3)0.8609 (6)0.0643 (12)
H80.73210.07580.87500.077*
C90.5611 (9)0.1073 (3)0.9694 (6)0.0729 (15)
H90.62990.12971.07020.087*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.054 (3)0.127 (4)0.113 (4)0.017 (3)0.038 (3)0.020 (4)
O20.156 (6)0.162 (6)0.165 (6)0.024 (4)0.043 (5)0.049 (5)
O30.063 (3)0.101 (6)0.117 (4)0.008 (3)0.016 (2)0.038 (5)
N40.053 (2)0.094 (4)0.075 (3)0.001 (3)0.023 (2)0.020 (3)
O1'0.054 (3)0.127 (4)0.113 (4)0.017 (3)0.038 (3)0.020 (4)
O2'0.156 (6)0.162 (6)0.165 (6)0.024 (4)0.043 (5)0.049 (5)
O3'0.063 (3)0.101 (6)0.117 (4)0.008 (3)0.016 (2)0.038 (5)
N4'0.053 (2)0.094 (4)0.075 (3)0.001 (3)0.023 (2)0.020 (3)
Cd10.0630 (3)0.0340 (3)0.0525 (3)0.00870 (17)0.0350 (2)0.00675 (16)
N10.075 (2)0.0355 (18)0.075 (3)0.0065 (17)0.046 (2)0.0036 (17)
N20.112 (4)0.038 (2)0.074 (3)0.011 (2)0.063 (3)0.0013 (18)
N30.061 (2)0.0408 (19)0.0486 (19)0.0003 (15)0.0274 (16)0.0056 (15)
C10.091 (4)0.044 (3)0.128 (5)0.002 (2)0.079 (4)0.002 (3)
C20.108 (4)0.040 (3)0.118 (5)0.006 (3)0.081 (4)0.003 (3)
C30.105 (4)0.038 (2)0.075 (3)0.007 (2)0.063 (3)0.003 (2)
C40.099 (4)0.047 (3)0.095 (4)0.016 (2)0.072 (3)0.008 (2)
C50.084 (3)0.041 (2)0.082 (3)0.005 (2)0.054 (3)0.006 (2)
C60.167 (6)0.042 (3)0.124 (5)0.021 (3)0.117 (5)0.010 (3)
C70.072 (3)0.040 (2)0.071 (3)0.000 (2)0.044 (2)0.002 (2)
C80.067 (3)0.054 (3)0.063 (3)0.009 (2)0.017 (2)0.011 (2)
C90.094 (4)0.064 (3)0.052 (3)0.016 (3)0.020 (3)0.010 (2)
Geometric parameters (Å, º) top
O1—N41.213 (8)N3—C71.313 (5)
O1—Cd12.393 (6)N3—C81.365 (6)
O2—N41.227 (9)N3—Cd1iv2.287 (3)
O3—N41.217 (7)C1—C21.359 (7)
O1'—N4'1.221 (9)C1—H10.9300
O1'—Cd12.366 (13)C2—C31.380 (7)
O2'—N4'1.227 (10)C2—H20.9300
O3'—N4'1.220 (9)C3—C41.362 (6)
Cd1—N3i2.287 (3)C3—C61.516 (6)
Cd1—N3ii2.287 (3)C4—C51.394 (6)
Cd1—O1'iii2.366 (13)C4—H40.9300
Cd1—O1iii2.393 (6)C5—H50.9300
Cd1—N1iii2.396 (3)C6—H6A0.9700
Cd1—N12.396 (3)C6—H6B0.9700
N1—C51.317 (6)C7—H70.9300
N1—C11.340 (6)C8—C91.330 (7)
N2—C71.347 (6)C8—H80.9300
N2—C91.368 (8)C9—H90.9300
N2—C61.470 (6)
N4—O1—Cd1125.6 (6)C1—N1—Cd1118.1 (3)
O1—N4—O3124.8 (9)C7—N2—C9107.9 (4)
O1—N4—O2116.0 (8)C7—N2—C6124.5 (5)
O3—N4—O2116.8 (9)C9—N2—C6127.4 (5)
N4'—O1'—Cd1131.2 (11)C7—N3—C8105.8 (4)
O3'—N4'—O1'120.2 (11)C7—N3—Cd1iv129.9 (3)
O3'—N4'—O2'119.3 (11)C8—N3—Cd1iv124.2 (3)
O1'—N4'—O2'118.7 (11)N1—C1—C2123.3 (4)
N3i—Cd1—N3ii180.000 (1)N1—C1—H1118.4
N3i—Cd1—O1'93.2 (4)C2—C1—H1118.4
N3ii—Cd1—O1'86.8 (4)C1—C2—C3120.3 (5)
N3i—Cd1—O1'iii86.8 (4)C1—C2—H2119.8
N3ii—Cd1—O1'iii93.2 (4)C3—C2—H2119.8
O1'—Cd1—O1'iii180.000 (2)C4—C3—C2117.0 (4)
N3i—Cd1—O193.64 (19)C4—C3—C6125.2 (4)
N3ii—Cd1—O186.36 (19)C2—C3—C6117.8 (4)
O1'—Cd1—O125.5 (3)C3—C4—C5119.3 (4)
O1'iii—Cd1—O1154.5 (3)C3—C4—H4120.3
N3i—Cd1—O1iii86.36 (19)C5—C4—H4120.3
N3ii—Cd1—O1iii93.64 (19)N1—C5—C4123.5 (4)
O1'—Cd1—O1iii154.5 (3)N1—C5—H5118.2
O1'iii—Cd1—O1iii25.5 (3)C4—C5—H5118.2
O1—Cd1—O1iii180.000 (1)N2—C6—C3114.4 (4)
N3i—Cd1—N1iii94.05 (12)N2—C6—H6A108.6
N3ii—Cd1—N1iii85.95 (12)C3—C6—H6A108.6
O1'—Cd1—N1iii78.2 (4)N2—C6—H6B108.6
O1'iii—Cd1—N1iii101.8 (4)C3—C6—H6B108.6
O1—Cd1—N1iii103.7 (2)H6A—C6—H6B107.6
O1iii—Cd1—N1iii76.3 (2)N3—C7—N2110.0 (4)
N3i—Cd1—N185.95 (12)N3—C7—H7125.0
N3ii—Cd1—N194.05 (12)N2—C7—H7125.0
O1'—Cd1—N1101.8 (4)C9—C8—N3110.8 (5)
O1'iii—Cd1—N178.2 (4)C9—C8—H8124.6
O1—Cd1—N176.3 (2)N3—C8—H8124.6
O1iii—Cd1—N1103.7 (2)C8—C9—N2105.5 (4)
N1iii—Cd1—N1180.000 (1)C8—C9—H9127.3
C5—N1—C1116.5 (4)N2—C9—H9127.3
C5—N1—Cd1125.1 (3)
Cd1—O1—N4—O3175.7 (10)C5—N1—C1—C21.4 (8)
Cd1—O1—N4—O213.6 (15)Cd1—N1—C1—C2172.1 (5)
Cd1—O1'—N4'—O3'171 (2)N1—C1—C2—C31.7 (9)
Cd1—O1'—N4'—O2'25 (4)C1—C2—C3—C40.1 (9)
N4'—O1'—Cd1—N3i61 (2)C1—C2—C3—C6178.1 (6)
N4'—O1'—Cd1—N3ii119 (2)C2—C3—C4—C52.2 (8)
N4'—O1'—Cd1—N1iii155 (2)C6—C3—C4—C5176.0 (6)
N4'—O1'—Cd1—N125 (2)C1—N1—C5—C40.8 (8)
N4—O1—Cd1—N3i69.5 (9)Cd1—N1—C5—C4173.7 (4)
N4—O1—Cd1—N3ii110.5 (9)C3—C4—C5—N12.6 (9)
N4—O1—Cd1—N1iii25.5 (9)C7—N2—C6—C3100.6 (6)
N4—O1—Cd1—N1154.5 (9)C9—N2—C6—C383.7 (7)
N3i—Cd1—N1—C5134.2 (4)C4—C3—C6—N214.9 (10)
N3ii—Cd1—N1—C545.8 (4)C2—C3—C6—N2167.0 (6)
O1'—Cd1—N1—C5133.3 (6)C8—N3—C7—N20.3 (5)
O1'iii—Cd1—N1—C546.7 (6)Cd1iv—N3—C7—N2177.6 (3)
O1—Cd1—N1—C5131.0 (4)C9—N2—C7—N30.8 (5)
O1iii—Cd1—N1—C549.0 (4)C6—N2—C7—N3175.6 (4)
N3i—Cd1—N1—C138.6 (4)C7—N3—C8—C90.3 (6)
N3ii—Cd1—N1—C1141.4 (4)Cd1iv—N3—C8—C9177.2 (3)
O1'—Cd1—N1—C153.9 (6)N3—C8—C9—N20.7 (6)
O1'iii—Cd1—N1—C1126.1 (6)C7—N2—C9—C80.9 (5)
O1—Cd1—N1—C156.2 (4)C6—N2—C9—C8175.3 (4)
O1iii—Cd1—N1—C1123.8 (4)
Symmetry codes: (i) x1/2, y+1/2, z+1/2; (ii) x+1/2, y+1/2, z+3/2; (iii) x, y+1, z+2; (iv) x+1/2, y1/2, z+3/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds