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The structure of [Cd(C8H4O4)(C9H10N2O)2(H2O)2]n, consists of linear chains with terephthalate anions bridging the Cd atoms. The Cd atom exists in an octa­hedral coordination environment, coordinated by two water O atoms, two N atoms of the benzimidazole ligands and two terephthalate O atoms. The Cd atom and the terephthalate group both lie on inversion centers. Inter­chain hydrogen bonds form a three-dimensional supra­molecular framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054274/ng2179sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054274/ng2179Isup2.hkl
Contains datablock I

CCDC reference: 633974

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.028
  • wR factor = 0.064
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 500 Ang. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 500 Deg. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.79 Ratio PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.857(10) ...... 3.00 su-Ra O3W -H3A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.857(10) ...... 3.00 su-Ra O3W -H3A 1.555 1.555
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 6 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: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; 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.

(I) top
Crystal data top
C26H28CdN4O8Z = 1
Mr = 636.92F(000) = 324
Triclinic, P1Dx = 1.611 Mg m3
a = 7.622 (5) ÅMo Kα radiation, λ = 0.71069 Å
b = 8.714 (5) ÅCell parameters from 286 reflections
c = 11.082 (5) Åθ = 2.1–28.2°
α = 94.120 (5)°µ = 0.89 mm1
β = 103.502 (5)°T = 293 K
γ = 111.320 (5)°Block, colorless
V = 656.7 (6) Å30.22 × 0.19 × 0.17 mm
Data collection top
Bruker SMART APEX2 CCD
diffractometer
2957 independent reflections
Radiation source: fine-focus sealed tube2888 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
φ and ω scansθmax = 28.3°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
h = 1010
Tmin = 0.829, Tmax = 0.864k = 1111
4086 measured reflectionsl = 1410
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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0261P)2 + 0.3405P]
where P = (Fo2 + 2Fc2)/3
2957 reflections(Δ/σ)max < 0.001
186 parametersΔρmax = 0.34 e Å3
3 restraintsΔρmin = 0.37 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
Cd10.00000.00000.00000.02386 (8)
O10.2081 (2)0.0342 (2)0.19844 (14)0.0325 (4)
O3W0.2438 (3)0.0440 (2)0.07786 (17)0.0365 (4)
O20.4052 (2)0.0866 (2)0.15584 (15)0.0324 (4)
N10.1281 (3)0.2802 (2)0.00180 (18)0.0282 (4)
O40.2183 (4)0.5525 (2)0.28498 (19)0.0614 (6)
N20.2735 (3)0.5555 (2)0.05820 (19)0.0328 (4)
H20.31700.65180.10510.039*
C30.1793 (3)0.4071 (3)0.0889 (2)0.0294 (5)
C40.2880 (3)0.5250 (3)0.0625 (2)0.0301 (5)
C50.3743 (4)0.6294 (3)0.1395 (3)0.0384 (6)
H50.43830.74450.11290.046*
C110.4231 (3)0.0094 (3)0.3706 (2)0.0267 (5)
C20.1427 (4)0.3930 (3)0.2150 (2)0.0363 (5)
H2A0.20580.32540.25750.044*
H2B0.00300.33990.20530.044*
C100.3390 (3)0.0217 (3)0.2308 (2)0.0252 (4)
C90.1946 (3)0.3517 (3)0.1003 (2)0.0274 (5)
C80.1815 (4)0.2778 (3)0.2191 (2)0.0354 (5)
H80.11830.16270.24570.042*
C120.3376 (4)0.0370 (3)0.4562 (2)0.0359 (6)
H120.22830.06250.42750.043*
C60.3608 (4)0.5552 (3)0.2564 (3)0.0422 (6)
H60.41590.62160.31080.051*
C70.2657 (4)0.3816 (3)0.2961 (3)0.0423 (6)
H70.25940.33530.37610.051*
C10.2059 (6)0.5525 (4)0.4080 (3)0.0699 (10)
H1A0.25990.66570.45210.105*
H1B0.07090.49990.40740.105*
H1C0.27820.49210.44960.105*
C130.4132 (4)0.0459 (3)0.5844 (2)0.0364 (6)
H130.35360.07670.64070.044*
H3B0.308 (4)0.061 (4)0.0087 (18)0.068 (11)*
H3A0.328 (3)0.004 (4)0.117 (2)0.059 (10)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02560 (13)0.02390 (12)0.02063 (12)0.01003 (9)0.00297 (8)0.00485 (8)
O10.0363 (9)0.0393 (9)0.0221 (8)0.0195 (8)0.0005 (7)0.0054 (7)
O3W0.0340 (9)0.0488 (11)0.0319 (10)0.0200 (8)0.0117 (8)0.0107 (8)
O20.0404 (9)0.0381 (9)0.0217 (8)0.0186 (8)0.0085 (7)0.0063 (7)
N10.0312 (10)0.0262 (10)0.0258 (10)0.0110 (8)0.0058 (8)0.0048 (8)
O40.1039 (19)0.0377 (11)0.0346 (11)0.0143 (12)0.0286 (11)0.0001 (9)
N20.0394 (11)0.0239 (9)0.0329 (11)0.0107 (9)0.0103 (9)0.0008 (8)
C30.0309 (12)0.0277 (11)0.0286 (12)0.0125 (10)0.0054 (9)0.0041 (9)
C40.0335 (12)0.0263 (11)0.0319 (12)0.0148 (10)0.0070 (10)0.0031 (9)
C50.0451 (15)0.0274 (12)0.0472 (15)0.0150 (11)0.0181 (12)0.0119 (11)
C110.0310 (12)0.0281 (11)0.0201 (10)0.0134 (9)0.0025 (9)0.0037 (8)
C20.0426 (14)0.0358 (13)0.0286 (12)0.0130 (11)0.0109 (11)0.0034 (10)
C100.0275 (11)0.0234 (10)0.0199 (10)0.0070 (9)0.0022 (8)0.0045 (8)
C90.0278 (11)0.0283 (11)0.0264 (11)0.0121 (9)0.0056 (9)0.0075 (9)
C80.0464 (15)0.0286 (12)0.0305 (13)0.0140 (11)0.0113 (11)0.0040 (10)
C120.0387 (14)0.0540 (16)0.0250 (12)0.0317 (12)0.0050 (10)0.0082 (11)
C60.0526 (16)0.0399 (14)0.0414 (15)0.0186 (13)0.0220 (13)0.0198 (12)
C70.0582 (17)0.0431 (15)0.0312 (13)0.0224 (13)0.0176 (12)0.0094 (11)
C10.106 (3)0.059 (2)0.0381 (17)0.021 (2)0.0276 (18)0.0004 (15)
C130.0445 (14)0.0536 (16)0.0212 (11)0.0310 (13)0.0085 (10)0.0059 (10)
Geometric parameters (Å, º) top
Cd1—N12.280 (2)C5—C61.370 (4)
Cd1—N1i2.280 (2)C5—H50.9300
Cd1—O12.3183 (18)C11—C121.383 (3)
Cd1—O1i2.3183 (18)C11—C13ii1.389 (3)
Cd1—O3W2.359 (2)C11—C101.512 (3)
Cd1—O3Wi2.359 (2)C2—H2A0.9700
O1—C101.254 (3)C2—H2B0.9700
O3W—H3B0.862 (10)C9—C81.388 (3)
O3W—H3A0.857 (10)C8—C71.380 (3)
O2—C101.265 (3)C8—H80.9300
N1—C31.315 (3)C12—C131.388 (3)
N1—C91.402 (3)C12—H120.9300
O4—C21.386 (3)C6—C71.402 (4)
O4—C11.389 (3)C6—H60.9300
N2—C31.343 (3)C7—H70.9300
N2—C41.382 (3)C1—H1A0.9600
N2—H20.8600C1—H1B0.9600
C3—C21.493 (3)C1—H1C0.9600
C4—C51.388 (3)C13—C11ii1.389 (3)
C4—C91.397 (3)C13—H130.9300
N1—Cd1—N1i180.00 (15)C12—C11—C10120.7 (2)
N1—Cd1—O188.26 (6)C13ii—C11—C10120.6 (2)
N1i—Cd1—O191.74 (6)O4—C2—C3108.3 (2)
N1—Cd1—O1i91.74 (6)O4—C2—H2A110.0
N1i—Cd1—O1i88.26 (6)C3—C2—H2A110.0
O1—Cd1—O1i180.00 (5)O4—C2—H2B110.0
N1—Cd1—O3W92.80 (7)C3—C2—H2B110.0
N1i—Cd1—O3W87.20 (7)H2A—C2—H2B108.4
O1—Cd1—O3W94.20 (7)O1—C10—O2125.1 (2)
O1i—Cd1—O3W85.80 (7)O1—C10—C11116.81 (19)
N1—Cd1—O3Wi87.20 (7)O2—C10—C11118.10 (19)
N1i—Cd1—O3Wi92.80 (7)C8—C9—C4120.5 (2)
O1—Cd1—O3Wi85.80 (7)C8—C9—N1130.5 (2)
O1i—Cd1—O3Wi94.20 (7)C4—C9—N1108.9 (2)
O3W—Cd1—O3Wi180.00 (7)C7—C8—C9117.5 (2)
C10—O1—Cd1128.85 (14)C7—C8—H8121.3
Cd1—O3W—H3B97 (2)C9—C8—H8121.3
Cd1—O3W—H3A140 (2)C11—C12—C13120.6 (2)
H3B—O3W—H3A107 (2)C11—C12—H12119.7
C3—N1—C9105.10 (19)C13—C12—H12119.7
C3—N1—Cd1129.85 (16)C5—C6—C7121.5 (2)
C9—N1—Cd1124.52 (14)C5—C6—H6119.2
C2—O4—C1112.9 (2)C7—C6—H6119.2
C3—N2—C4107.52 (19)C8—C7—C6121.5 (2)
C3—N2—H2126.2C8—C7—H7119.3
C4—N2—H2126.2C6—C7—H7119.3
N1—C3—N2113.1 (2)O4—C1—H1A109.5
N1—C3—C2125.0 (2)O4—C1—H1B109.5
N2—C3—C2121.9 (2)H1A—C1—H1B109.5
N2—C4—C5132.6 (2)O4—C1—H1C109.5
N2—C4—C9105.3 (2)H1A—C1—H1C109.5
C5—C4—C9122.1 (2)H1B—C1—H1C109.5
C6—C5—C4117.0 (2)C12—C13—C11ii120.7 (2)
C6—C5—H5121.5C12—C13—H13119.7
C4—C5—H5121.5C11ii—C13—H13119.7
C12—C11—C13ii118.7 (2)
N1—Cd1—O1—C1062.65 (19)N2—C3—C2—O40.8 (3)
N1i—Cd1—O1—C10117.35 (19)Cd1—O1—C10—O212.5 (3)
O3W—Cd1—O1—C10155.33 (19)Cd1—O1—C10—C11167.71 (14)
O3Wi—Cd1—O1—C1024.67 (19)C12—C11—C10—O19.8 (3)
O1—Cd1—N1—C3139.2 (2)C13ii—C11—C10—O1170.8 (2)
O1i—Cd1—N1—C340.8 (2)C12—C11—C10—O2170.4 (2)
O3W—Cd1—N1—C3126.7 (2)C13ii—C11—C10—O29.1 (3)
O3Wi—Cd1—N1—C353.3 (2)N2—C4—C9—C8179.7 (2)
O1—Cd1—N1—C950.53 (18)C5—C4—C9—C81.3 (4)
O1i—Cd1—N1—C9129.47 (18)N2—C4—C9—N10.9 (3)
O3W—Cd1—N1—C943.59 (18)C5—C4—C9—N1178.1 (2)
O3Wi—Cd1—N1—C9136.41 (18)C3—N1—C9—C8179.9 (2)
C9—N1—C3—N20.0 (3)Cd1—N1—C9—C87.6 (3)
Cd1—N1—C3—N2171.76 (15)C3—N1—C9—C40.6 (3)
C9—N1—C3—C2178.9 (2)Cd1—N1—C9—C4171.75 (15)
Cd1—N1—C3—C27.2 (3)C4—C9—C8—C70.7 (4)
C4—N2—C3—N10.6 (3)N1—C9—C8—C7178.6 (2)
C4—N2—C3—C2178.4 (2)C13ii—C11—C12—C130.4 (4)
C3—N2—C4—C5177.9 (3)C10—C11—C12—C13179.1 (2)
C3—N2—C4—C90.9 (3)C4—C5—C6—C70.6 (4)
N2—C4—C5—C6179.9 (3)C9—C8—C7—C60.1 (4)
C9—C4—C5—C61.2 (4)C5—C6—C7—C80.1 (4)
C1—O4—C2—C3175.1 (3)C11—C12—C13—C11ii0.4 (4)
N1—C3—C2—O4179.6 (2)
Symmetry codes: (i) x, y, z; (ii) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O2iii0.862.122.939 (3)159
O3W—H3B···O2i0.86 (1)1.86 (1)2.709 (3)167 (3)
O3W—H3A···O2iv0.86 (1)2.06 (2)2.864 (3)157 (3)
Symmetry codes: (i) x, y, z; (iii) x, y1, z; (iv) x1, y, z.
 

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