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metal-organic compounds
The title complex, {[Cd(C8H10O4)(C10H8N2)(H2O)]·2.5H2O}n, shows a one-dimensional zigzag chain structure, in which the Cd atom is coordinated by two N atoms from a 2,2′-bipyridine ligand, a water molecule and four carboxylate O atoms from two different cyclohexane-1,4-dicarboxylate ligands.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680702020X/hy2051sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680702020X/hy2051Isup2.hkl |
CCDC reference: 654735
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.023
- wR factor = 0.054
- Data-to-parameter ratio = 18.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.95 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 7
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.948 Tmax scaled 0.846 Tmin scaled 0.748 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 7 ALERT level C = Check and explain 3 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 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1994); software used to prepare material for publication: SHELXTL.
catena-Poly[[aqua(2,2'-bipyridine-N,N')cadmium(II)-µ-
cyclohexane-1,4-dicarboxylato-κ4O,O':O'',O''']
2.5-hydrate] top
Crystal data top
[Cd(C8H10O4)(C10H8N2)(H2O)]·2.5H2O | F(000) = 1020 |
Mr = 501.81 | Dx = 1.632 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 5652 reflections |
a = 15.657 (2) Å | θ = 2.1–27.5° |
b = 13.140 (2) Å | µ = 1.11 mm−1 |
c = 21.287 (3) Å | T = 293 K |
β = 111.129 (7)° | Prism, colorless |
V = 4085.2 (11) Å3 | 0.35 × 0.25 × 0.15 mm |
Z = 8 |
Data collection top
Rigaku Mercury70 CCD diffractometer | 4681 independent reflections |
Radiation source: sealed tube | 4397 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.013 |
Detector resolution: 14.6306 pixels mm-1 | θmax = 27.5°, θmin = 2.1° |
ω scans | h = −20→20 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −11→17 |
Tmin = 0.789, Tmax = 0.893 | l = −27→27 |
16648 measured reflections |
Refinement top
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) = 0.054 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0247P)2 + 3.851P] where P = (Fo2 + 2Fc2)/3 |
4681 reflections | (Δ/σ)max = 0.001 |
258 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.42 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.080646 (8) | 0.284616 (9) | 0.123018 (6) | 0.03042 (5) | |
O1 | 0.02519 (11) | 0.12460 (11) | 0.14821 (8) | 0.0539 (4) | |
O2 | 0.09220 (10) | 0.12329 (10) | 0.07448 (7) | 0.0422 (3) | |
O3 | 0.31579 (11) | −0.08861 (12) | 0.28706 (7) | 0.0551 (4) | |
O4 | 0.28497 (11) | −0.24890 (12) | 0.29135 (8) | 0.0567 (4) | |
N1 | −0.03620 (10) | 0.33899 (12) | 0.02391 (7) | 0.0328 (3) | |
N2 | 0.14472 (10) | 0.35410 (11) | 0.04817 (7) | 0.0325 (3) | |
C1 | 0.03560 (11) | −0.03692 (13) | 0.09607 (9) | 0.0331 (4) | |
H1 | −0.0215 | −0.0447 | 0.0554 | 0.040* | |
C2 | 0.11186 (13) | −0.09148 (14) | 0.08048 (8) | 0.0355 (4) | |
H2A | 0.0908 | −0.1605 | 0.0631 | 0.043* | |
H2B | 0.1253 | −0.0537 | 0.0449 | 0.043* | |
C3 | 0.19908 (12) | −0.10019 (15) | 0.14249 (8) | 0.0346 (4) | |
H3A | 0.2236 | −0.0313 | 0.1574 | 0.042* | |
H3B | 0.2457 | −0.1384 | 0.1307 | 0.042* | |
C4 | 0.18109 (12) | −0.15446 (13) | 0.20009 (8) | 0.0322 (3) | |
H4 | 0.1592 | −0.2248 | 0.1846 | 0.039* | |
C5 | 0.10546 (13) | −0.09983 (16) | 0.21658 (9) | 0.0402 (4) | |
H5A | 0.0920 | −0.1381 | 0.2520 | 0.048* | |
H5B | 0.1270 | −0.0311 | 0.2344 | 0.048* | |
C6 | 0.01800 (13) | −0.09027 (16) | 0.15444 (10) | 0.0436 (4) | |
H6A | −0.0281 | −0.0512 | 0.1663 | 0.052* | |
H6B | −0.0073 | −0.1590 | 0.1398 | 0.052* | |
C7 | 0.05292 (11) | 0.07719 (13) | 0.10726 (8) | 0.0306 (3) | |
C8 | 0.26644 (12) | −0.16340 (14) | 0.26295 (8) | 0.0340 (4) | |
C9 | −0.12522 (13) | 0.33531 (17) | 0.01507 (10) | 0.0438 (4) | |
H9 | −0.1422 | 0.3126 | 0.0513 | 0.053* | |
C10 | −0.19346 (14) | 0.36323 (17) | −0.04460 (11) | 0.0496 (5) | |
H10 | −0.2561 | 0.3586 | −0.0495 | 0.059* | |
C11 | −0.16894 (15) | 0.39772 (17) | −0.09652 (11) | 0.0507 (5) | |
H11 | −0.2144 | 0.4178 | −0.1380 | 0.061* | |
C12 | −0.07745 (14) | 0.40283 (16) | −0.08773 (10) | 0.0439 (4) | |
H12 | −0.0592 | 0.4274 | −0.1230 | 0.053* | |
C13 | −0.01204 (12) | 0.37183 (12) | −0.02710 (8) | 0.0306 (3) | |
C14 | 0.08787 (12) | 0.37469 (13) | −0.01483 (8) | 0.0310 (3) | |
C15 | 0.12179 (15) | 0.39695 (17) | −0.06533 (10) | 0.0469 (5) | |
H15 | 0.0810 | 0.4113 | −0.1098 | 0.056* | |
C16 | 0.21509 (16) | 0.39796 (18) | −0.05037 (12) | 0.0539 (5) | |
H16 | 0.2391 | 0.4121 | −0.0845 | 0.065* | |
C17 | 0.27259 (14) | 0.37856 (17) | 0.01389 (12) | 0.0505 (5) | |
H17 | 0.3371 | 0.3801 | 0.0254 | 0.061* | |
C18 | 0.23508 (13) | 0.35671 (16) | 0.06174 (10) | 0.0427 (4) | |
H18 | 0.2752 | 0.3428 | 0.1065 | 0.051* | |
O5W | −0.02233 (11) | 0.34639 (13) | 0.16952 (8) | 0.0575 (4) | |
H5WA | −0.0145 | 0.4034 | 0.1896 | 0.069* | |
H5WB | −0.0633 | 0.3109 | 0.1766 | 0.069* | |
O6W | 0.11546 (12) | 0.17682 (16) | 0.30796 (10) | 0.0714 (5) | |
H6WA | 0.1068 | 0.1607 | 0.2674 | 0.086* | |
H6WB | 0.0777 | 0.1396 | 0.3178 | 0.086* | |
O7W | −0.15770 (12) | 0.40072 (13) | −0.26097 (10) | 0.0666 (5) | |
H7WA | −0.1957 | 0.3517 | −0.2721 | 0.080* | |
H7WB | −0.1796 | 0.4531 | −0.2487 | 0.080* | |
O8W | 0.0000 | 0.51674 (19) | 0.2500 | 0.0800 (9) | |
H8WA | 0.0434 | 0.5594 | 0.2576 | 0.096* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.03318 (8) | 0.03217 (8) | 0.02469 (7) | 0.00166 (5) | 0.00895 (5) | 0.00259 (4) |
O1 | 0.0658 (10) | 0.0431 (8) | 0.0714 (10) | 0.0032 (7) | 0.0471 (9) | −0.0030 (7) |
O2 | 0.0570 (8) | 0.0328 (7) | 0.0439 (7) | −0.0065 (6) | 0.0267 (7) | −0.0014 (5) |
O3 | 0.0595 (9) | 0.0428 (8) | 0.0420 (8) | −0.0108 (7) | −0.0069 (7) | 0.0030 (6) |
O4 | 0.0589 (9) | 0.0379 (8) | 0.0477 (8) | −0.0020 (7) | −0.0118 (7) | 0.0128 (7) |
N1 | 0.0316 (7) | 0.0355 (8) | 0.0301 (7) | −0.0001 (6) | 0.0094 (6) | 0.0004 (6) |
N2 | 0.0313 (7) | 0.0345 (8) | 0.0312 (7) | −0.0021 (6) | 0.0105 (6) | 0.0006 (6) |
C1 | 0.0291 (8) | 0.0310 (9) | 0.0316 (8) | −0.0031 (6) | 0.0018 (7) | 0.0043 (7) |
C2 | 0.0465 (10) | 0.0303 (9) | 0.0237 (8) | 0.0037 (7) | 0.0055 (7) | −0.0014 (6) |
C3 | 0.0369 (9) | 0.0395 (10) | 0.0264 (8) | 0.0070 (7) | 0.0104 (7) | 0.0022 (7) |
C4 | 0.0380 (9) | 0.0272 (8) | 0.0249 (8) | 0.0005 (7) | 0.0034 (7) | 0.0018 (6) |
C5 | 0.0416 (10) | 0.0484 (11) | 0.0323 (9) | 0.0030 (8) | 0.0153 (8) | 0.0106 (8) |
C6 | 0.0339 (9) | 0.0454 (11) | 0.0506 (11) | −0.0034 (8) | 0.0142 (8) | 0.0157 (9) |
C7 | 0.0254 (7) | 0.0323 (9) | 0.0303 (8) | 0.0034 (6) | 0.0054 (6) | 0.0028 (7) |
C8 | 0.0393 (9) | 0.0339 (9) | 0.0262 (8) | 0.0036 (7) | 0.0087 (7) | 0.0012 (7) |
C9 | 0.0357 (10) | 0.0516 (12) | 0.0436 (10) | −0.0019 (8) | 0.0136 (8) | −0.0019 (9) |
C10 | 0.0300 (9) | 0.0515 (13) | 0.0571 (13) | 0.0011 (8) | 0.0034 (9) | −0.0076 (10) |
C11 | 0.0447 (11) | 0.0485 (12) | 0.0421 (11) | 0.0055 (9) | −0.0044 (9) | 0.0014 (9) |
C12 | 0.0479 (11) | 0.0450 (11) | 0.0308 (9) | 0.0013 (9) | 0.0044 (8) | 0.0049 (8) |
C13 | 0.0362 (9) | 0.0246 (8) | 0.0279 (8) | −0.0004 (6) | 0.0080 (7) | −0.0027 (6) |
C14 | 0.0382 (9) | 0.0264 (8) | 0.0285 (8) | −0.0017 (7) | 0.0122 (7) | −0.0001 (6) |
C15 | 0.0541 (12) | 0.0528 (12) | 0.0373 (10) | 0.0015 (10) | 0.0206 (9) | 0.0093 (9) |
C16 | 0.0596 (13) | 0.0569 (13) | 0.0602 (13) | −0.0041 (11) | 0.0396 (12) | 0.0085 (11) |
C17 | 0.0387 (10) | 0.0518 (12) | 0.0679 (14) | −0.0057 (9) | 0.0275 (10) | 0.0017 (10) |
C18 | 0.0334 (9) | 0.0480 (11) | 0.0448 (10) | −0.0044 (8) | 0.0117 (8) | −0.0016 (9) |
O5W | 0.0672 (10) | 0.0630 (10) | 0.0533 (9) | 0.0013 (8) | 0.0350 (8) | −0.0097 (8) |
O6W | 0.0524 (10) | 0.0966 (14) | 0.0750 (12) | 0.0114 (10) | 0.0349 (9) | 0.0241 (11) |
O7W | 0.0596 (10) | 0.0404 (9) | 0.0965 (13) | −0.0029 (7) | 0.0241 (10) | −0.0043 (9) |
O8W | 0.0840 (18) | 0.0427 (13) | 0.141 (3) | 0.000 | 0.0738 (19) | 0.000 |
Geometric parameters (Å, º) top
Cd1—O4i | 2.2756 (15) | C5—C6 | 1.528 (3) |
Cd1—O5W | 2.3214 (15) | C5—H5A | 0.9900 |
Cd1—N1 | 2.3507 (14) | C5—H5B | 0.9900 |
Cd1—N2 | 2.3518 (14) | C6—H6A | 0.9900 |
Cd1—O2 | 2.3935 (14) | C6—H6B | 0.9900 |
Cd1—O1 | 2.4080 (15) | C9—C10 | 1.382 (3) |
Cd1—O3i | 2.6136 (15) | C9—H9 | 0.9500 |
O1—C7 | 1.269 (2) | C10—C11 | 1.371 (3) |
O2—C7 | 1.242 (2) | C10—H10 | 0.9500 |
O3—C8 | 1.241 (2) | C11—C12 | 1.378 (3) |
O3—Cd1ii | 2.6136 (15) | C11—H11 | 0.9500 |
O4—C8 | 1.259 (2) | C12—C13 | 1.388 (2) |
O4—Cd1ii | 2.2757 (15) | C12—H12 | 0.9500 |
N1—C9 | 1.338 (2) | C13—C14 | 1.491 (2) |
N1—C13 | 1.343 (2) | C14—C15 | 1.391 (2) |
N2—C18 | 1.338 (2) | C15—C16 | 1.379 (3) |
N2—C14 | 1.343 (2) | C15—H15 | 0.9500 |
C1—C7 | 1.527 (2) | C16—C17 | 1.363 (3) |
C1—C2 | 1.528 (3) | C16—H16 | 0.9500 |
C1—C6 | 1.536 (2) | C17—C18 | 1.377 (3) |
C1—H1 | 1.0000 | C17—H17 | 0.9500 |
C2—C3 | 1.523 (2) | C18—H18 | 0.9500 |
C2—H2A | 0.9900 | O5W—H5WA | 0.8498 |
C2—H2B | 0.9900 | O5W—H5WB | 0.8500 |
C3—C4 | 1.530 (2) | O6W—H6WA | 0.8500 |
C3—H3A | 0.9900 | O6W—H6WB | 0.8499 |
C3—H3B | 0.9900 | O7W—H7WA | 0.8500 |
C4—C8 | 1.517 (2) | O7W—H7WB | 0.8498 |
C4—C5 | 1.530 (3) | O8W—H8WA | 0.8500 |
C4—H4 | 1.0000 | ||
O4i—Cd1—O5W | 108.05 (6) | C5—C4—H4 | 107.9 |
O4i—Cd1—N1 | 166.77 (6) | C6—C5—C4 | 111.48 (16) |
O5W—Cd1—N1 | 80.84 (5) | C6—C5—H5A | 109.3 |
O4i—Cd1—N2 | 96.94 (6) | C4—C5—H5A | 109.3 |
O5W—Cd1—N2 | 133.21 (6) | C6—C5—H5B | 109.3 |
N1—Cd1—N2 | 70.01 (5) | C4—C5—H5B | 109.3 |
O4i—Cd1—O2 | 89.00 (5) | H5A—C5—H5B | 108.0 |
O5W—Cd1—O2 | 131.75 (6) | C5—C6—C1 | 111.83 (15) |
N1—Cd1—O2 | 92.14 (5) | C5—C6—H6A | 109.3 |
N2—Cd1—O2 | 86.23 (5) | C1—C6—H6A | 109.3 |
O4i—Cd1—O1 | 87.49 (6) | C5—C6—H6B | 109.3 |
O5W—Cd1—O1 | 81.30 (6) | C1—C6—H6B | 109.3 |
N1—Cd1—O1 | 103.81 (6) | H6A—C6—H6B | 107.9 |
N2—Cd1—O1 | 139.99 (5) | O2—C7—O1 | 120.54 (17) |
O2—Cd1—O1 | 54.00 (5) | O2—C7—C1 | 119.17 (16) |
O4i—Cd1—O3i | 52.14 (5) | O1—C7—C1 | 120.26 (16) |
O5W—Cd1—O3i | 78.92 (6) | O3—C8—O4 | 120.44 (17) |
N1—Cd1—O3i | 122.70 (5) | O3—C8—C4 | 121.51 (16) |
N2—Cd1—O3i | 86.85 (5) | O4—C8—C4 | 118.03 (16) |
O2—Cd1—O3i | 139.22 (5) | N1—C9—C10 | 122.72 (19) |
O1—Cd1—O3i | 124.88 (5) | N1—C9—H9 | 118.6 |
C7—O1—Cd1 | 92.04 (11) | C10—C9—H9 | 118.6 |
C7—O2—Cd1 | 93.42 (11) | C11—C10—C9 | 118.69 (19) |
C8—O3—Cd1ii | 85.85 (11) | C11—C10—H10 | 120.7 |
C8—O4—Cd1ii | 101.45 (12) | C9—C10—H10 | 120.7 |
C9—N1—C13 | 118.70 (16) | C10—C11—C12 | 119.08 (18) |
C9—N1—Cd1 | 123.33 (12) | C10—C11—H11 | 120.5 |
C13—N1—Cd1 | 117.92 (11) | C12—C11—H11 | 120.5 |
C18—N2—C14 | 118.62 (16) | C11—C12—C13 | 119.63 (19) |
C18—N2—Cd1 | 122.65 (12) | C11—C12—H12 | 120.2 |
C14—N2—Cd1 | 117.62 (11) | C13—C12—H12 | 120.2 |
C7—C1—C2 | 112.70 (14) | N1—C13—C12 | 121.15 (17) |
C7—C1—C6 | 113.30 (16) | N1—C13—C14 | 116.74 (14) |
C2—C1—C6 | 110.10 (15) | C12—C13—C14 | 122.10 (16) |
C7—C1—H1 | 106.8 | N2—C14—C15 | 120.92 (17) |
C2—C1—H1 | 106.8 | N2—C14—C13 | 116.48 (14) |
C6—C1—H1 | 106.8 | C15—C14—C13 | 122.60 (16) |
C3—C2—C1 | 111.94 (14) | C16—C15—C14 | 119.44 (19) |
C3—C2—H2A | 109.2 | C16—C15—H15 | 120.3 |
C1—C2—H2A | 109.2 | C14—C15—H15 | 120.3 |
C3—C2—H2B | 109.2 | C17—C16—C15 | 119.44 (19) |
C1—C2—H2B | 109.2 | C17—C16—H16 | 120.3 |
H2A—C2—H2B | 107.9 | C15—C16—H16 | 120.3 |
C2—C3—C4 | 111.28 (15) | C16—C17—C18 | 118.54 (19) |
C2—C3—H3A | 109.4 | C16—C17—H17 | 120.7 |
C4—C3—H3A | 109.4 | C18—C17—H17 | 120.7 |
C2—C3—H3B | 109.4 | N2—C18—C17 | 123.04 (19) |
C4—C3—H3B | 109.4 | N2—C18—H18 | 118.5 |
H3A—C3—H3B | 108.0 | C17—C18—H18 | 118.5 |
C8—C4—C3 | 112.64 (15) | Cd1—O5W—H5WA | 121.8 |
C8—C4—C5 | 110.03 (14) | Cd1—O5W—H5WB | 124.7 |
C3—C4—C5 | 110.28 (14) | H5WA—O5W—H5WB | 112.0 |
C8—C4—H4 | 107.9 | H6WA—O6W—H6WB | 103.6 |
C3—C4—H4 | 107.9 | H7WA—O7W—H7WB | 112.4 |
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) −x+1/2, y−1/2, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5W—H5WA···O8W | 0.85 | 1.93 | 2.763 (3) | 168 |
O5W—H5WB···O6Wiii | 0.85 | 2.02 | 2.797 (3) | 152 |
O6W—H6WA···O1 | 0.85 | 2.44 | 3.251 (3) | 159 |
O6W—H6WB···O1iii | 0.85 | 2.00 | 2.770 (2) | 150 |
O7W—H7WA···O4iv | 0.85 | 1.88 | 2.728 (2) | 174 |
O7W—H7WB···O3v | 0.85 | 1.95 | 2.760 (2) | 159 |
O8W—H8WA···O7Wvi | 0.85 | 1.84 | 2.629 (2) | 153 |
Symmetry codes: (iii) −x, y, −z+1/2; (iv) −x, −y, −z; (v) x−1/2, −y+1/2, z−1/2; (vi) −x, −y+1, −z. |
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