Poly[diaqua­tris[(E)-4,4′-(ethene-1,2-diyl)dibenzoato]tricadmium(II)]

Wang, H.-Y.; Gao, S.; Zhao, J.-G.; Ng, S.W.

doi:10.1107/S1600536806044138

Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]tricadmium(II)]

H.-Y. Wang, S. Gao, J.-G. Zhao and S. W. Ng

One of the two independent Cd atoms of the polymeric title compound, [Cd₃(C₁₆H₁₀O₄)₃(H₂O)₂]_n, lies on a special position of 3 site symmetry and the other on a special position of $\overline{3}$ site symmetry. The compound adopts a carboxylate-bridged layer structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806044138/hg2120sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806044138/hg2120Isup2.hkl Contains datablock I

CCDC reference: 627789

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (O-C) = 0.012 Å
Disorder in main residue
R factor = 0.064
wR factor = 0.215
Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Cd1

Author Response: ... The U(Mn) is normal but that of the coordinated water is large. This water molecule is not hydrogen bonded to acceptor sites.

PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     205.00 A   3

Author Response: ... The structure is porous.


Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      39.00 Perc.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.601     0.807
            Tmin(prime) and Tmax expected:      0.682     0.799
            RR(prime) =      0.873
            Please check that your absorption correction is appropriate.
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 ............       3.00 Ratio
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.73 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2

Author Response: ... The U(Mn) is normal but that of the coordinated water is large. This water molecule is not hydrogen bonded to acceptor sites.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9

Author Response: ... The U(Mn) is normal but that of the coordinated water is large. This water molecule is not hydrogen bonded to acceptor sites.

PLAT731_ALERT_1_C Bond    Calc   2.205(11), Rep    2.204(5) ......       2.20 su-Ra
              CD1  -O1      1.555   3.555

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C48 H34 Cd3 O14
            Atom count from the _atom_site data:  C48 H33.96 Cd3 O14
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    3
           From the CIF: _chemical_formula_sum  C48 H34 Cd3 O14
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        144.00    144.00    0.00
           H        102.00    101.88    0.12
           Cd         9.00      9.00    0.00
           O         42.00     42.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K

   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; 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: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.

Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]tricadmium(II)] top

Crystal data top

[Cd₃(C₁₆H₁₀O₄)₃(H₂O)₂]	D_x = 1.464 Mg m⁻³
M_r = 1171.95	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3	Cell parameters from 7979 reflections
Hall symbol: -R 3	θ = 3.1–27.4°
a = 16.4773 (7) Å	µ = 1.25 mm⁻¹
c = 16.9571 (8) Å	T = 293 K
V = 3987.1 (3) Å³	Prism, colourless
Z = 3	0.30 × 0.24 × 0.18 mm
F(000) = 1734

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	2026 independent reflections
Radiation source: fine-focus sealed tube	1335 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.054
ω scans	θ_max = 27.4°, θ_min = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −21→21
T_min = 0.601, T_max = 0.807	k = −19→21
13023 measured reflections	l = −21→21

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)] = 0.064	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.215	H-atom parameters constrained
S = 1.16	w = 1/[σ²(F_o²) + (0.1146P)² + 13.9612P] where P = (F_o² + 2F_c²)/3
2026 reflections	(Δ/σ)_max = 0.001
96 parameters	Δρ_max = 0.72 e Å⁻³
94 restraints	Δρ_min = −1.32 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.0000	0.0000	0.20467 (6)	0.0560 (4)
Cd2	0.0000	0.0000	0.0000	0.0453 (4)
O1	−0.0182 (5)	0.1231 (4)	0.1915 (4)	0.0778 (17)
O2	0.0552 (4)	0.1247 (4)	0.0834 (4)	0.0697 (15)
O1W	0.0000	0.0000	0.3358 (9)	0.192 (9)
H1W	0.0264	0.0542	0.3519	0.230*	0.33
H2W	0.0277	−0.0264	0.3519	0.230*	0.33
C1	0.0154 (6)	0.1568 (5)	0.1255 (5)	0.0616 (18)
C2	0.0243 (9)	0.2478 (8)	0.1048 (9)	0.055 (3)	0.50
C3	−0.0399 (10)	0.2676 (10)	0.1401 (9)	0.079 (4)	0.50
H3	−0.0797	0.2285	0.1794	0.095*	0.50
C4	−0.0449 (9)	0.3459 (10)	0.1167 (9)	0.100 (4)	0.50
H4	−0.0879	0.3592	0.1403	0.120*	0.50
C5	0.0145 (9)	0.4043 (7)	0.0580 (8)	0.089 (4)	0.50
C6	0.0788 (9)	0.3845 (9)	0.0227 (8)	0.095 (5)	0.50
H6	0.1185	0.4236	−0.0166	0.114*	0.50
C7	0.0837 (9)	0.3062 (9)	0.0461 (9)	0.076 (4)	0.50
H7	0.1267	0.2929	0.0225	0.091*	0.50
C8	0.0059 (14)	0.4838 (10)	0.0364 (13)	0.111 (6)	0.50
H8	−0.0320	0.4945	0.0704	0.134*	0.50
C9	0.0027 (9)	0.7681 (8)	−0.0937 (9)	0.055 (3)	0.50
C10	0.0648 (11)	0.7484 (10)	−0.1333 (9)	0.079 (4)	0.50
H10	0.0985	0.7847	−0.1762	0.095*	0.50
C11	0.0764 (10)	0.6744 (10)	−0.1086 (9)	0.100 (4)	0.50
H11	0.1179	0.6612	−0.1350	0.120*	0.50
C12	0.0260 (8)	0.6201 (7)	−0.0444 (8)	0.089 (4)	0.50
C13	−0.0360 (9)	0.6399 (9)	−0.0048 (8)	0.095 (5)	0.50
H13	−0.0698	0.6036	0.0381	0.114*	0.50
C14	−0.0477 (9)	0.7139 (9)	−0.0295 (9)	0.076 (4)	0.50
H14	−0.0892	0.7271	−0.0031	0.091*	0.50
C15	0.0407 (13)	0.5446 (10)	−0.0216 (13)	0.111 (6)	0.50
H15	0.0825	0.5375	−0.0537	0.134*	0.50

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0552 (4)	0.0552 (4)	0.0575 (6)	0.0276 (2)	0.000	0.000
Cd2	0.0453 (4)	0.0453 (4)	0.0453 (6)	0.0226 (2)	0.000	0.000
O1	0.116 (5)	0.062 (3)	0.070 (4)	0.055 (3)	0.002 (3)	0.004 (3)
O2	0.072 (3)	0.052 (3)	0.095 (4)	0.038 (3)	−0.013 (3)	−0.025 (3)
O1W	0.251 (15)	0.251 (15)	0.073 (10)	0.126 (8)	0.000	0.000
C1	0.072 (5)	0.049 (4)	0.068 (5)	0.034 (4)	−0.012 (4)	−0.010 (4)
C2	0.054 (7)	0.053 (5)	0.053 (5)	0.022 (5)	−0.013 (5)	−0.011 (4)
C3	0.083 (7)	0.074 (6)	0.094 (6)	0.048 (5)	0.007 (5)	0.000 (4)
C4	0.100 (8)	0.096 (7)	0.117 (7)	0.059 (6)	0.008 (6)	0.002 (5)
C5	0.098 (8)	0.083 (6)	0.104 (7)	0.058 (6)	−0.008 (6)	0.000 (5)
C6	0.106 (8)	0.088 (7)	0.091 (7)	0.047 (6)	0.004 (6)	0.009 (5)
C7	0.084 (7)	0.074 (6)	0.079 (6)	0.047 (6)	0.007 (5)	−0.001 (5)
C8	0.124 (11)	0.099 (9)	0.123 (10)	0.064 (8)	−0.005 (8)	0.003 (7)
C9	0.054 (7)	0.053 (5)	0.053 (5)	0.022 (5)	−0.013 (5)	−0.011 (4)
C10	0.083 (7)	0.074 (6)	0.094 (6)	0.048 (5)	0.007 (5)	0.000 (4)
C11	0.100 (8)	0.096 (7)	0.117 (7)	0.059 (6)	0.008 (6)	0.002 (5)
C12	0.098 (8)	0.083 (6)	0.104 (7)	0.058 (6)	−0.008 (6)	0.000 (5)
C13	0.106 (8)	0.088 (7)	0.091 (7)	0.047 (6)	0.004 (6)	0.009 (5)
C14	0.084 (7)	0.074 (6)	0.079 (6)	0.047 (6)	0.007 (5)	−0.001 (5)
C15	0.124 (11)	0.099 (9)	0.123 (10)	0.064 (8)	−0.005 (8)	0.003 (7)

Geometric parameters (Å, º) top

Cd1—O1	2.204 (5)	C4—H4	0.9300
Cd1—O1ⁱ	2.204 (5)	C5—C6	1.3900
Cd1—O1ⁱⁱ	2.204 (5)	C5—C8	1.433 (6)
Cd1—O1w	2.22 (2)	C6—C7	1.3900
Cd2—O2	2.277 (5)	C6—H6	0.9300
Cd2—O2ⁱ	2.277 (5)	C7—H7	0.9300
Cd2—O2ⁱⁱ	2.277 (5)	C8—C15	1.314 (9)
Cd2—O2ⁱⁱⁱ	2.277 (5)	C8—H8	0.9300
Cd2—O2^iv	2.277 (5)	C9—C10	1.3900
Cd2—O2^v	2.277 (5)	C9—C14	1.3900
O1—C1	1.250 (9)	C9—C1^vi	1.509 (8)
O2—C1	1.251 (9)	C10—C11	1.3900
O1W—H1W	0.8200	C10—H10	0.9300
O1W—H2W	0.8200	C11—C12	1.3900
C1—C2	1.473 (13)	C11—H11	0.9300
C1—C9^vi	1.509 (8)	C12—C13	1.3900
C2—C3	1.3900	C12—C15	1.435 (6)
C2—C7	1.3900	C13—C14	1.3900
C3—C4	1.3900	C13—H13	0.9300
C3—H3	0.9300	C14—H14	0.9300
C4—C5	1.3900	C15—H15	0.9300

O1ⁱⁱ—Cd1—O1ⁱ	118.99 (6)	C3—C4—C5	120.0
O1ⁱⁱ—Cd1—O1	118.99 (6)	C3—C4—H4	120.0
O1ⁱ—Cd1—O1	118.99 (6)	C5—C4—H4	120.0
O1ⁱⁱ—Cd1—O1W	95.81 (16)	C6—C5—C4	120.0
O1ⁱ—Cd1—O1W	95.81 (16)	C6—C5—C8	122.7 (5)
O1—Cd1—O1W	95.81 (16)	C4—C5—C8	117.3 (5)
O2—Cd2—O2ⁱⁱ	85.5 (2)	C5—C6—C7	120.0
O2—Cd2—O2ⁱⁱⁱ	180.0 (3)	C5—C6—H6	120.0
O2ⁱⁱ—Cd2—O2ⁱⁱⁱ	94.5 (2)	C7—C6—H6	120.0
O2—Cd2—O2^iv	94.5 (2)	C6—C7—C2	120.0
O2ⁱⁱ—Cd2—O2^iv	94.5 (2)	C6—C7—H7	120.0
O2ⁱⁱⁱ—Cd2—O2^iv	85.5 (2)	C2—C7—H7	120.0
O2—Cd2—O2ⁱ	85.5 (2)	C15—C8—C5	133.1 (10)
O2ⁱⁱ—Cd2—O2ⁱ	85.5 (2)	C15—C8—H8	113.4
O2ⁱⁱⁱ—Cd2—O2ⁱ	94.5 (2)	C5—C8—H8	113.4
O2^iv—Cd2—O2ⁱ	180.0 (3)	C10—C9—C14	120.0
O2—Cd2—O2^v	94.5 (2)	C10—C9—C1^vi	119.3 (10)
O2ⁱⁱ—Cd2—O2^v	180.0 (3)	C14—C9—C1^vi	120.5 (10)
O2ⁱⁱⁱ—Cd2—O2^v	85.5 (2)	C9—C10—C11	120.0
O2^iv—Cd2—O2^v	85.5 (2)	C9—C10—H10	120.0
O2ⁱ—Cd2—O2^v	94.5 (2)	C11—C10—H10	120.0
C1—O1—Cd1	105.5 (5)	C12—C11—C10	120.0
C1—O2—Cd2	132.8 (5)	C12—C11—H11	120.0
Cd1—O1W—H1W	109.5	C10—C11—H11	120.0
Cd1—O1W—H2W	109.5	C13—C12—C11	120.0
H1W—O1W—H2W	109.5	C13—C12—C15	122.4 (5)
O1—C1—O2	122.1 (7)	C11—C12—C15	117.6 (5)
O1—C1—C2	117.6 (9)	C12—C13—C14	120.0
O2—C1—C2	119.2 (9)	C12—C13—H13	120.0
O1—C1—C9^vi	117.3 (9)	C14—C13—H13	120.0
O2—C1—C9^vi	120.2 (9)	C13—C14—C9	120.0
C3—C2—C7	120.0	C13—C14—H14	120.0
C3—C2—C1	115.9 (10)	C9—C14—H14	120.0
C7—C2—C1	123.5 (10)	C8—C15—C12	131.7 (10)
C2—C3—C4	120.0	C8—C15—H15	114.1
C2—C3—H3	120.0	C12—C15—H15	114.1
C4—C3—H3	120.0

O1ⁱⁱ—Cd1—O1—C1	55.0 (6)	C3—C4—C5—C6	0.0
O1ⁱ—Cd1—O1—C1	−105.1 (5)	C3—C4—C5—C8	179.9 (3)
O1W—Cd1—O1—C1	155.0 (5)	C4—C5—C6—C7	0.0
O2ⁱⁱ—Cd2—O2—C1	−117.9 (6)	C8—C5—C6—C7	−179.9 (3)
O2^iv—Cd2—O2—C1	147.8 (8)	C5—C6—C7—C2	0.0
O2ⁱ—Cd2—O2—C1	−32.2 (8)	C3—C2—C7—C6	0.0
O2^v—Cd2—O2—C1	62.1 (6)	C1—C2—C7—C6	171.1 (11)
Cd1—O1—C1—O2	−4.3 (9)	C6—C5—C8—C15	10.2 (19)
Cd1—O1—C1—C2	−172.1 (7)	C4—C5—C8—C15	−169.8 (19)
Cd1—O1—C1—C9^vi	169.2 (7)	C14—C9—C10—C11	0.0
Cd2—O2—C1—O1	81.3 (10)	C1^vi—C9—C10—C11	−174.7 (10)
Cd2—O2—C1—C2	−111.1 (9)	C9—C10—C11—C12	0.0
Cd2—O2—C1—C9^vi	−92.1 (10)	C10—C11—C12—C13	0.0
O1—C1—C2—C3	−28.2 (11)	C10—C11—C12—C15	180.0 (3)
O2—C1—C2—C3	163.7 (8)	C11—C12—C13—C14	0.0
C9^vi—C1—C2—C3	65 (4)	C15—C12—C13—C14	−180.0 (3)
O1—C1—C2—C7	160.3 (9)	C12—C13—C14—C9	0.0
O2—C1—C2—C7	−7.8 (14)	C10—C9—C14—C13	0.0
C9^vi—C1—C2—C7	−106 (4)	C1^vi—C9—C14—C13	174.6 (10)
C7—C2—C3—C4	0.0	C5—C8—C15—C12	175.4 (9)
C1—C2—C3—C4	−171.8 (10)	C13—C12—C15—C8	−1.9 (18)
C2—C3—C4—C5	0.0	C11—C12—C15—C8	178.2 (18)

Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) −x, −y, −z; (iv) y, −x+y, −z; (v) x−y, x, −z; (vi) −x, −y+1, −z.

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Poly[diaqua­tris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]tricadmium(II)]

Supporting information

Key indicators

checkCIF/PLATON results

Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]tricadmium(II)]