catena-Poly[[aqua­(2,2′-bipyridine-N,N′)cadmium(II)-μ-cyclo­hexane-1,4-dicarboxyl­ato-κ⁴O,O′:O′′,O′′′] 2.5-hydrate]

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.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](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

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]

Crystal data

[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) Å^3	0.35 × 0.25 × 0.15 mm
Z = 8

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.054	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0247P)^2 + 3.851P] where P = (Fo^2 + 2Fc^2)/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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Cd1—O4^i	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—O3^i	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—Cd1^ii	2.6136 (15)	C11—H11	0.9500
O4—C8	1.259 (2)	C12—C13	1.388 (2)
O4—Cd1^ii	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
O4^i—Cd1—O5W	108.05 (6)	C5—C4—H4	107.9
O4^i—Cd1—N1	166.77 (6)	C6—C5—C4	111.48 (16)
O5W—Cd1—N1	80.84 (5)	C6—C5—H5A	109.3
O4^i—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
O4^i—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
O4^i—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)
O4^i—Cd1—O3^i	52.14 (5)	O1—C7—C1	120.26 (16)
O5W—Cd1—O3^i	78.92 (6)	O3—C8—O4	120.44 (17)
N1—Cd1—O3^i	122.70 (5)	O3—C8—C4	121.51 (16)
N2—Cd1—O3^i	86.85 (5)	O4—C8—C4	118.03 (16)
O2—Cd1—O3^i	139.22 (5)	N1—C9—C10	122.72 (19)
O1—Cd1—O3^i	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—Cd1^ii	85.85 (11)	C11—C10—H10	120.7
C8—O4—Cd1^ii	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)

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···O6W^iii	0.85	2.02	2.797 (3)	152
O6W—H6WA···O1	0.85	2.44	3.251 (3)	159
O6W—H6WB···O1^iii	0.85	2.00	2.770 (2)	150
O7W—H7WA···O4^iv	0.85	1.88	2.728 (2)	174
O7W—H7WB···O3^v	0.85	1.95	2.760 (2)	159
O8W—H8WA···O7W^vi	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.