Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807057340/ng2365sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807057340/ng2365Isup2.hkl |
CCDC reference: 672646
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.023
- wR factor = 0.058
- Data-to-parameter ratio = 15.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.40 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C13 - C14 ... 1.47 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C15 - C16 ... 1.47 Ang.
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 PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1 (2) 2.04
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 1 ALERT type 5 Informative message, check
The manganese(II) and cobalt(II) complexes of acetylenedicarboxylate acid have been characterized by X-ray crystallography (Wang et al., 2006a,b).
The title complex was prepared by the addition of cadmium nitrate tetrahydrate(1 mmol) and 1,10-phenanthroline (1 mmol) to a DMF solution of acetylenedicarboxylate acid (1 mmol). The pH value of the solution was adjusted to 7 with 1.0 mol/L NaOH solution. After the mixture was stirred for 30 min, the residue was filtered. The filtrate was allowed to evaporate at room temperature and crystals were obtained after two weeks. Analysis calculated for C16H8CdN2O4: C 47.30, H 1.99, N 6.90%; found: C 47.32, H 1.96, N 6.91%.
The H atoms were placed in calculated positions with C—H = 0.93 or 0.97Å and Uiso(H) = 1.2Ueq (C) and were included in the refinement in the riding model approximation.
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
[Cd(C4O4)(C10H8N2)] | F(000) = 792 |
Mr = 404.64 | Dx = 1.934 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 11965 reflections |
a = 9.6365 (19) Å | θ = 3.2–27.4° |
b = 17.140 (3) Å | µ = 1.59 mm−1 |
c = 8.4144 (17) Å | T = 293 K |
β = 90.68 (3)° | Block, colorless |
V = 1389.7 (5) Å3 | 0.34 × 0.24 × 0.20 mm |
Z = 4 |
Rigaku RAXIS-RAPID diffractometer | 3168 independent reflections |
Radiation source: fine-focus sealed tube | 2913 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.018 |
Detector resolution: 10.000 pixels mm-1 | θmax = 27.4°, θmin = 3.2° |
ω scans | h = −12→12 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −22→21 |
Tmin = 0.613, Tmax = 0.741 | l = −10→10 |
13389 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.058 | H-atom parameters constrained |
S = 1.12 | w = 1/[σ2(Fo2) + (0.0262P)2 + 0.9731P] where P = (Fo2 + 2Fc2)/3 |
3168 reflections | (Δ/σ)max = 0.002 |
208 parameters | Δρmax = 0.68 e Å−3 |
0 restraints | Δρmin = −0.28 e Å−3 |
[Cd(C4O4)(C10H8N2)] | V = 1389.7 (5) Å3 |
Mr = 404.64 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6365 (19) Å | µ = 1.59 mm−1 |
b = 17.140 (3) Å | T = 293 K |
c = 8.4144 (17) Å | 0.34 × 0.24 × 0.20 mm |
β = 90.68 (3)° |
Rigaku RAXIS-RAPID diffractometer | 3168 independent reflections |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | 2913 reflections with I > 2σ(I) |
Tmin = 0.613, Tmax = 0.741 | Rint = 0.018 |
13389 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 0 restraints |
wR(F2) = 0.058 | H-atom parameters constrained |
S = 1.12 | Δρmax = 0.68 e Å−3 |
3168 reflections | Δρmin = −0.28 e Å−3 |
208 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.216980 (16) | 0.149141 (9) | 0.29728 (2) | 0.03198 (7) | |
O1 | 0.04393 (18) | 0.05514 (11) | 0.2587 (2) | 0.0491 (4) | |
O2 | 0.22377 (18) | 0.01572 (10) | 0.4022 (2) | 0.0426 (4) | |
O3 | −0.20190 (18) | −0.20600 (10) | 0.4529 (2) | 0.0419 (4) | |
O4 | −0.06832 (19) | −0.25630 (11) | 0.2651 (2) | 0.0498 (5) | |
N1 | 0.3193 (2) | 0.11138 (11) | 0.0587 (2) | 0.0357 (4) | |
N2 | 0.45379 (19) | 0.16375 (11) | 0.3256 (2) | 0.0327 (4) | |
C1 | 0.2543 (3) | 0.08390 (16) | −0.0704 (3) | 0.0477 (6) | |
H1 | 0.1581 | 0.0797 | −0.0696 | 0.057* | |
C2 | 0.3253 (4) | 0.06101 (18) | −0.2075 (3) | 0.0550 (7) | |
H2 | 0.2767 | 0.0420 | −0.2954 | 0.066* | |
C3 | 0.4649 (3) | 0.06691 (16) | −0.2103 (3) | 0.0521 (7) | |
H3 | 0.5130 | 0.0520 | −0.3006 | 0.062* | |
C4 | 0.5380 (3) | 0.09571 (14) | −0.0763 (3) | 0.0431 (6) | |
C5 | 0.6862 (3) | 0.10271 (18) | −0.0697 (4) | 0.0568 (8) | |
H5 | 0.7373 | 0.0912 | −0.1599 | 0.068* | |
C6 | 0.7533 (3) | 0.12547 (19) | 0.0633 (4) | 0.0565 (7) | |
H6 | 0.8497 | 0.1287 | 0.0648 | 0.068* | |
C7 | 0.6766 (3) | 0.14488 (14) | 0.2034 (3) | 0.0433 (6) | |
C8 | 0.7421 (3) | 0.16644 (18) | 0.3470 (4) | 0.0529 (7) | |
H8 | 0.8384 | 0.1681 | 0.3543 | 0.063* | |
C9 | 0.6646 (3) | 0.18468 (17) | 0.4740 (4) | 0.0511 (7) | |
H9 | 0.7070 | 0.1975 | 0.5703 | 0.061* | |
C10 | 0.5198 (3) | 0.18415 (14) | 0.4597 (3) | 0.0409 (5) | |
H10 | 0.4675 | 0.1986 | 0.5470 | 0.049* | |
C11 | 0.5307 (2) | 0.14312 (12) | 0.1989 (3) | 0.0332 (5) | |
C12 | 0.4596 (2) | 0.11687 (13) | 0.0562 (3) | 0.0336 (5) | |
C13 | 0.1090 (2) | 0.00483 (13) | 0.3364 (3) | 0.0352 (5) | |
C14 | 0.0436 (2) | −0.07199 (14) | 0.3495 (3) | 0.0352 (5) | |
C15 | −0.0146 (2) | −0.13369 (14) | 0.3593 (3) | 0.0355 (5) | |
C16 | −0.1001 (2) | −0.20456 (13) | 0.3621 (3) | 0.0328 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.02869 (9) | 0.02783 (9) | 0.03960 (10) | 0.00070 (6) | 0.00744 (6) | −0.00041 (6) |
O1 | 0.0420 (9) | 0.0378 (9) | 0.0677 (12) | −0.0010 (8) | 0.0037 (9) | 0.0061 (9) |
O2 | 0.0401 (9) | 0.0395 (9) | 0.0482 (10) | −0.0113 (7) | 0.0029 (8) | −0.0053 (8) |
O3 | 0.0419 (9) | 0.0367 (9) | 0.0474 (10) | −0.0073 (7) | 0.0138 (7) | −0.0062 (7) |
O4 | 0.0443 (10) | 0.0418 (10) | 0.0636 (12) | −0.0123 (8) | 0.0195 (9) | −0.0213 (9) |
N1 | 0.0396 (10) | 0.0336 (10) | 0.0340 (10) | 0.0042 (8) | 0.0032 (8) | 0.0024 (8) |
N2 | 0.0316 (9) | 0.0272 (9) | 0.0392 (10) | −0.0005 (7) | 0.0060 (8) | −0.0004 (8) |
C1 | 0.0539 (15) | 0.0504 (15) | 0.0385 (13) | 0.0049 (12) | −0.0078 (11) | −0.0003 (11) |
C2 | 0.081 (2) | 0.0500 (16) | 0.0342 (13) | 0.0111 (15) | −0.0083 (13) | −0.0006 (11) |
C3 | 0.077 (2) | 0.0434 (14) | 0.0361 (13) | 0.0170 (13) | 0.0138 (13) | 0.0027 (11) |
C4 | 0.0551 (15) | 0.0342 (12) | 0.0403 (13) | 0.0119 (11) | 0.0146 (11) | 0.0045 (10) |
C5 | 0.0513 (16) | 0.0576 (17) | 0.0621 (18) | 0.0172 (13) | 0.0323 (14) | 0.0043 (14) |
C6 | 0.0362 (13) | 0.0643 (18) | 0.069 (2) | 0.0104 (13) | 0.0206 (13) | 0.0025 (16) |
C7 | 0.0326 (12) | 0.0388 (13) | 0.0588 (16) | 0.0046 (10) | 0.0095 (11) | 0.0059 (11) |
C8 | 0.0318 (12) | 0.0570 (17) | 0.0698 (19) | 0.0000 (12) | −0.0037 (12) | 0.0018 (15) |
C9 | 0.0452 (14) | 0.0486 (15) | 0.0593 (17) | −0.0022 (12) | −0.0114 (13) | −0.0034 (13) |
C10 | 0.0425 (13) | 0.0368 (12) | 0.0433 (13) | −0.0017 (10) | 0.0019 (10) | −0.0034 (10) |
C11 | 0.0334 (11) | 0.0250 (10) | 0.0413 (12) | 0.0028 (8) | 0.0077 (9) | 0.0042 (9) |
C12 | 0.0385 (11) | 0.0265 (10) | 0.0360 (11) | 0.0079 (9) | 0.0076 (9) | 0.0038 (9) |
C13 | 0.0356 (11) | 0.0319 (11) | 0.0384 (12) | −0.0065 (9) | 0.0155 (9) | −0.0089 (9) |
C14 | 0.0310 (10) | 0.0350 (12) | 0.0398 (12) | −0.0010 (9) | 0.0032 (9) | −0.0069 (9) |
C15 | 0.0325 (11) | 0.0360 (12) | 0.0381 (12) | −0.0028 (9) | 0.0060 (9) | −0.0057 (9) |
C16 | 0.0284 (10) | 0.0311 (11) | 0.0387 (12) | −0.0023 (8) | 0.0005 (9) | −0.0037 (9) |
Cd1—O4i | 2.2219 (17) | C2—H2 | 0.9300 |
Cd1—N2 | 2.3052 (19) | C3—C4 | 1.412 (4) |
Cd1—O3ii | 2.3227 (18) | C3—H3 | 0.9300 |
Cd1—N1 | 2.339 (2) | C4—C12 | 1.402 (3) |
Cd1—O1 | 2.3386 (18) | C4—C5 | 1.433 (4) |
Cd1—O2 | 2.4520 (18) | C5—C6 | 1.344 (5) |
Cd1—C13 | 2.705 (2) | C5—H5 | 0.9300 |
O1—C13 | 1.246 (3) | C6—C7 | 1.438 (4) |
O2—C13 | 1.246 (3) | C6—H6 | 0.9300 |
O3—C16 | 1.251 (3) | C7—C11 | 1.406 (3) |
O3—Cd1ii | 2.3227 (18) | C7—C8 | 1.405 (4) |
O4—C16 | 1.246 (3) | C8—C9 | 1.348 (4) |
O4—Cd1iii | 2.2219 (17) | C8—H8 | 0.9300 |
N1—C1 | 1.334 (3) | C9—C10 | 1.399 (4) |
N1—C12 | 1.355 (3) | C9—H9 | 0.9300 |
N2—C10 | 1.335 (3) | C10—H10 | 0.9300 |
N2—C11 | 1.352 (3) | C11—C12 | 1.448 (3) |
C1—C2 | 1.404 (4) | C13—C14 | 1.464 (3) |
C1—H1 | 0.9300 | C14—C15 | 1.200 (3) |
C2—C3 | 1.350 (4) | C15—C16 | 1.468 (3) |
O4i—Cd1—N2 | 125.44 (7) | C4—C3—H3 | 120.0 |
O4i—Cd1—O3ii | 81.99 (7) | C12—C4—C3 | 117.2 (3) |
N2—Cd1—O3ii | 86.18 (7) | C12—C4—C5 | 119.6 (3) |
O4i—Cd1—N1 | 106.04 (7) | C3—C4—C5 | 123.2 (3) |
N2—Cd1—N1 | 72.05 (7) | C6—C5—C4 | 121.7 (3) |
O3ii—Cd1—N1 | 157.58 (7) | C6—C5—H5 | 119.2 |
O4i—Cd1—O1 | 90.75 (7) | C4—C5—H5 | 119.2 |
N2—Cd1—O1 | 142.43 (6) | C5—C6—C7 | 120.2 (3) |
O3ii—Cd1—O1 | 111.25 (7) | C5—C6—H6 | 119.9 |
N1—Cd1—O1 | 89.86 (7) | C7—C6—H6 | 119.9 |
O4i—Cd1—O2 | 141.24 (6) | C11—C7—C8 | 117.9 (3) |
N2—Cd1—O2 | 92.40 (6) | C11—C7—C6 | 119.8 (3) |
O3ii—Cd1—O2 | 93.85 (6) | C8—C7—C6 | 122.4 (3) |
N1—Cd1—O2 | 92.37 (6) | C9—C8—C7 | 119.7 (3) |
O1—Cd1—O2 | 54.79 (6) | C9—C8—H8 | 120.2 |
O4i—Cd1—C13 | 116.60 (7) | C7—C8—H8 | 120.2 |
N2—Cd1—C13 | 117.95 (7) | C8—C9—C10 | 119.5 (3) |
O3ii—Cd1—C13 | 104.21 (6) | C8—C9—H9 | 120.3 |
N1—Cd1—C13 | 91.03 (7) | C10—C9—H9 | 120.3 |
O1—Cd1—C13 | 27.40 (7) | N2—C10—C9 | 122.6 (2) |
O2—Cd1—C13 | 27.39 (7) | N2—C10—H10 | 118.7 |
C13—O1—Cd1 | 92.90 (14) | C9—C10—H10 | 118.7 |
C13—O2—Cd1 | 87.69 (14) | N2—C11—C7 | 122.0 (2) |
C16—O3—Cd1ii | 127.05 (15) | N2—C11—C12 | 118.5 (2) |
C16—O4—Cd1iii | 120.75 (15) | C7—C11—C12 | 119.5 (2) |
C1—N1—C12 | 118.1 (2) | N1—C12—C4 | 122.8 (2) |
C1—N1—Cd1 | 126.75 (18) | N1—C12—C11 | 118.1 (2) |
C12—N1—Cd1 | 115.14 (15) | C4—C12—C11 | 119.0 (2) |
C10—N2—C11 | 118.3 (2) | O2—C13—O1 | 124.6 (2) |
C10—N2—Cd1 | 125.24 (16) | O2—C13—C14 | 118.8 (2) |
C11—N2—Cd1 | 116.20 (15) | O1—C13—C14 | 116.6 (2) |
N1—C1—C2 | 122.6 (3) | O2—C13—Cd1 | 64.92 (12) |
N1—C1—H1 | 118.7 | O1—C13—Cd1 | 59.70 (12) |
C2—C1—H1 | 118.7 | C14—C13—Cd1 | 176.22 (18) |
C3—C2—C1 | 119.3 (3) | C15—C14—C13 | 177.6 (3) |
C3—C2—H2 | 120.4 | C14—C15—C16 | 173.2 (3) |
C1—C2—H2 | 120.4 | O4—C16—O3 | 125.9 (2) |
C2—C3—C4 | 120.0 (2) | O4—C16—C15 | 115.9 (2) |
C2—C3—H3 | 120.0 | O3—C16—C15 | 118.0 (2) |
O4i—Cd1—O1—C13 | −161.44 (15) | C11—C7—C8—C9 | −0.1 (4) |
N2—Cd1—O1—C13 | 33.1 (2) | C6—C7—C8—C9 | 179.4 (3) |
O3ii—Cd1—O1—C13 | −79.74 (15) | C7—C8—C9—C10 | −1.9 (4) |
N1—Cd1—O1—C13 | 92.52 (15) | C11—N2—C10—C9 | −0.2 (4) |
O2—Cd1—O1—C13 | −0.48 (13) | Cd1—N2—C10—C9 | 173.54 (19) |
O4i—Cd1—O2—C13 | 31.88 (18) | C8—C9—C10—N2 | 2.2 (4) |
N2—Cd1—O2—C13 | −159.79 (14) | C10—N2—C11—C7 | −1.9 (3) |
O3ii—Cd1—O2—C13 | 113.87 (14) | Cd1—N2—C11—C7 | −176.29 (17) |
N1—Cd1—O2—C13 | −87.67 (14) | C10—N2—C11—C12 | 176.7 (2) |
O1—Cd1—O2—C13 | 0.48 (13) | Cd1—N2—C11—C12 | 2.3 (2) |
O4i—Cd1—N1—C1 | −59.1 (2) | C8—C7—C11—N2 | 2.2 (4) |
N2—Cd1—N1—C1 | 178.1 (2) | C6—C7—C11—N2 | −177.4 (2) |
O3ii—Cd1—N1—C1 | −167.56 (19) | C8—C7—C11—C12 | −176.4 (2) |
O1—Cd1—N1—C1 | 31.6 (2) | C6—C7—C11—C12 | 4.0 (4) |
O2—Cd1—N1—C1 | 86.4 (2) | C1—N1—C12—C4 | 0.7 (3) |
C13—Cd1—N1—C1 | 59.0 (2) | Cd1—N1—C12—C4 | 179.14 (17) |
O4i—Cd1—N1—C12 | 122.60 (16) | C1—N1—C12—C11 | −177.1 (2) |
N2—Cd1—N1—C12 | −0.16 (15) | Cd1—N1—C12—C11 | 1.4 (2) |
O3ii—Cd1—N1—C12 | 14.1 (3) | C3—C4—C12—N1 | −0.7 (3) |
O1—Cd1—N1—C12 | −146.67 (16) | C5—C4—C12—N1 | −179.6 (2) |
O2—Cd1—N1—C12 | −91.92 (16) | C3—C4—C12—C11 | 177.0 (2) |
C13—Cd1—N1—C12 | −119.29 (16) | C5—C4—C12—C11 | −1.9 (3) |
O4i—Cd1—N2—C10 | 87.7 (2) | N2—C11—C12—N1 | −2.5 (3) |
O3ii—Cd1—N2—C10 | 10.37 (19) | C7—C11—C12—N1 | 176.1 (2) |
N1—Cd1—N2—C10 | −175.0 (2) | N2—C11—C12—C4 | 179.7 (2) |
O1—Cd1—N2—C10 | −110.2 (2) | C7—C11—C12—C4 | −1.7 (3) |
O2—Cd1—N2—C10 | −83.33 (19) | Cd1—O2—C13—O1 | −0.9 (2) |
C13—Cd1—N2—C10 | −93.70 (19) | Cd1—O2—C13—C14 | 179.21 (18) |
O4i—Cd1—N2—C11 | −98.38 (16) | Cd1—O1—C13—O2 | 0.9 (3) |
O3ii—Cd1—N2—C11 | −175.73 (16) | Cd1—O1—C13—C14 | −179.17 (17) |
N1—Cd1—N2—C11 | −1.15 (15) | O4i—Cd1—C13—O2 | −158.30 (13) |
O1—Cd1—N2—C11 | 63.7 (2) | N2—Cd1—C13—O2 | 23.00 (15) |
O2—Cd1—N2—C11 | 90.56 (15) | O3ii—Cd1—C13—O2 | −70.25 (14) |
C13—Cd1—N2—C11 | 80.20 (16) | N1—Cd1—C13—O2 | 93.15 (14) |
C12—N1—C1—C2 | −0.3 (4) | O1—Cd1—C13—O2 | −179.2 (2) |
Cd1—N1—C1—C2 | −178.5 (2) | O4i—Cd1—C13—O1 | 20.85 (17) |
N1—C1—C2—C3 | −0.1 (4) | N2—Cd1—C13—O1 | −157.85 (14) |
C1—C2—C3—C4 | 0.1 (4) | O3ii—Cd1—C13—O1 | 108.90 (15) |
C2—C3—C4—C12 | 0.3 (4) | N1—Cd1—C13—O1 | −87.69 (15) |
C2—C3—C4—C5 | 179.2 (3) | O2—Cd1—C13—O1 | 179.2 (2) |
C12—C4—C5—C6 | 3.4 (4) | Cd1iii—O4—C16—O3 | 13.0 (4) |
C3—C4—C5—C6 | −175.5 (3) | Cd1iii—O4—C16—C15 | −162.39 (16) |
C4—C5—C6—C7 | −1.1 (5) | Cd1ii—O3—C16—O4 | 149.4 (2) |
C5—C6—C7—C11 | −2.6 (4) | Cd1ii—O3—C16—C15 | −35.3 (3) |
C5—C6—C7—C8 | 177.8 (3) |
Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) −x, −y, −z+1; (iii) −x, y−1/2, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [Cd(C4O4)(C10H8N2)] |
Mr | 404.64 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 293 |
a, b, c (Å) | 9.6365 (19), 17.140 (3), 8.4144 (17) |
β (°) | 90.68 (3) |
V (Å3) | 1389.7 (5) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.59 |
Crystal size (mm) | 0.34 × 0.24 × 0.20 |
Data collection | |
Diffractometer | Rigaku RAXIS-RAPID diffractometer |
Absorption correction | Multi-scan (ABSCOR; Higashi, 1995) |
Tmin, Tmax | 0.613, 0.741 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 13389, 3168, 2913 |
Rint | 0.018 |
(sin θ/λ)max (Å−1) | 0.648 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.058, 1.12 |
No. of reflections | 3168 |
No. of parameters | 208 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.68, −0.28 |
Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEPII (Johnson, 1976).
Cd1—O4i | 2.2219 (17) | Cd1—N1 | 2.339 (2) |
Cd1—N2 | 2.3052 (19) | Cd1—O1 | 2.3386 (18) |
Cd1—O3ii | 2.3227 (18) | Cd1—O2 | 2.4520 (18) |
O4i—Cd1—N2 | 125.44 (7) | O3ii—Cd1—O1 | 111.25 (7) |
O4i—Cd1—O3ii | 81.99 (7) | N1—Cd1—O1 | 89.86 (7) |
N2—Cd1—O3ii | 86.18 (7) | O4i—Cd1—O2 | 141.24 (6) |
O4i—Cd1—N1 | 106.04 (7) | N2—Cd1—O2 | 92.40 (6) |
N2—Cd1—N1 | 72.05 (7) | O3ii—Cd1—O2 | 93.85 (6) |
O3ii—Cd1—N1 | 157.58 (7) | N1—Cd1—O2 | 92.37 (6) |
O4i—Cd1—O1 | 90.75 (7) | O1—Cd1—O2 | 54.79 (6) |
N2—Cd1—O1 | 142.43 (6) |
Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) −x, −y, −z+1. |
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We are interested in the solid-state coordination chemistry of acetylenedicarboxylate acid, combining with specific transition metals to fabricate versatile coordination polymers. Some one-dimensional metal-organic frameworks have been reported (Wang et al., 2006a; Wang et al., 2006b). In order to further explore the behaviour of the acetylenedicarboxylate acid ligand, a new two-dimensional cadmium(II) complex had been obtained.
The molecular strucrure of the title compound is illustated in Fig. 1. Each CdII ion is a distorted trigonal prismatic geometry, defined by two N atoms of a 1,10-phenanthroline ligand and four carboxyl O atoms of two different acetylenedicarboxylate dianions. Adjacent CdII ions are bridged by tetradentate acetylenedicarboxylate dianions, giving rise to a two-dimensional structure parallel to (100) (Table 2 and Fig. 2).