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One of the two independent Zn atoms of the polymeric title compound, [Zn3(C16H10O4)3(C10H8N2)]n, lies on a special position of site symmetry 3 and the other on a special position of site symmetry \overline{3}. The carboxylate ends of the 4,4′-(ethene-1,2-di­yl)dibenzoate dianion, which lies on a special position of site symmetry \overline{1}, each bridge these two independent Zn atoms. The bipyridine-coordinated Zn atom on the threefold axis has a tetra­hedral geometry, whereas the other Zn atom is coordin­ated by the O atoms of six different dianions in an octa­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047532/hg2126sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047532/hg2126Isup2.hkl
Contains datablock I

CCDC reference: 629900

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in main residue
  • R factor = 0.062
  • wR factor = 0.194
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.421 0.791 Tmin(prime) and Tmax expected: 0.657 0.781 RR(prime) = 0.633 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.62 PLAT301_ALERT_3_B Main Residue Disorder ......................... 27.00 Perc.
Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.25 Sigma 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 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Zn1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
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:C58 H38 N2 O12 Zn3 Atom count from the _atom_site data: C57.92 H37.92 N2 O12 Zn3 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 C58 H38 N2 O12 Zn3 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 174.00 173.76 0.24 H 114.00 113.76 0.24 N 6.00 6.00 0.00 O 36.00 36.00 0.00 Zn 9.00 9.00 0.00 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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: 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: publCIF (Westrip, 2006).

Poly[(µ2-4,4'-bipyridine)tris[µ4-(E)-4,4'-(ethene-1,2- diyl)dibenzoato]zinc(II)] top
Crystal data top
[Zn3(C16H10O4)(C10H8N2)]Dx = 1.401 Mg m3
Mr = 1151.01Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3Cell parameters from 7459 reflections
Hall symbol: -R 3θ = 3.1–27.4°
a = 16.134 (1) ŵ = 1.37 mm1
c = 18.162 (1) ÅT = 293 K
V = 4094.1 (3) Å3Prism, colorless
Z = 30.30 × 0.24 × 0.18 mm
F(000) = 1758
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
2086 independent reflections
Radiation source: fine-focus sealed tube1249 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.076
ω scansθmax = 27.4°, θmin = 3.1°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 2020
Tmin = 0.421, Tmax = 0.791k = 2020
13477 measured reflectionsl = 2123
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.062H-atom parameters constrained
wR(F2) = 0.194 w = 1/[σ2(Fo2) + (0.0927P)2 + 8.7373P]
where P = (Fo2 + 2Fc2)/3
S = 1.11(Δ/σ)max = 0.001
2086 reflectionsΔρmax = 0.62 e Å3
139 parametersΔρmin = 0.88 e Å3
138 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0013 (4)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn11.00000.00000.80699 (5)0.0509 (4)
Zn21.00000.00001.00000.0456 (4)
O11.0030 (3)0.1204 (3)0.82481 (19)0.0658 (10)
O20.9378 (3)0.0597 (2)0.93358 (18)0.0579 (9)
C10.9736 (4)0.1270 (3)0.8884 (3)0.0576 (13)
C20.9822 (3)0.2205 (3)0.9083 (2)0.0607 (14)
C51.0008 (4)0.3949 (3)0.9483 (3)0.086 (2)
C31.0506 (6)0.3040 (6)0.8738 (5)0.056 (2)0.50
H31.09000.30140.83760.067*0.50
C41.0595 (7)0.3910 (9)0.8940 (4)0.070 (3)0.50
H41.10500.44700.87110.084*0.50
C60.9321 (7)0.3107 (6)0.9821 (6)0.081 (3)0.50
H60.89230.31331.01800.097*0.50
C70.9225 (7)0.2232 (9)0.9626 (4)0.068 (3)0.50
H70.87690.16710.98540.082*0.50
C3'1.0228 (6)0.2971 (6)0.8597 (6)0.056 (2)0.50
H3'1.04370.28990.81360.067*0.50
C4'1.0324 (7)0.3845 (9)0.8796 (4)0.070 (3)0.50
H4'1.05980.43590.84710.084*0.50
C6'0.9606 (7)0.3186 (7)0.9973 (6)0.081 (3)0.50
H6'0.94010.32601.04350.097*0.50
C7'0.9510 (7)0.2313 (9)0.9772 (4)0.068 (3)0.50
H7'0.92380.17991.00970.082*0.50
C81.0152 (6)0.4905 (4)0.9684 (3)0.097 (2)
H81.04740.54040.93510.117*
N11.00000.00000.6929 (4)0.069 (2)
C90.9567 (12)0.0831 (7)0.6559 (7)0.079 (4)0.33
H90.92670.14040.68200.095*0.33
C100.9558 (13)0.0854 (6)0.5797 (7)0.083 (4)0.33
H100.92590.14360.55480.100*0.33
C111.00000.00000.54121 (14)0.080 (3)
C10'1.0455 (13)0.0858 (6)0.5798 (7)0.083 (4)0.33
H10'1.07650.14380.55470.100*0.33
C9'1.0444 (13)0.0841 (7)0.6563 (7)0.079 (4)0.33
H9'1.07430.14130.68240.095*0.33
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0574 (5)0.0574 (5)0.0380 (5)0.0287 (2)0.0000.000
Zn20.0500 (6)0.0500 (6)0.0368 (7)0.0250 (3)0.0000.000
O10.086 (3)0.072 (3)0.049 (2)0.047 (2)0.0004 (18)0.0021 (17)
O20.062 (2)0.057 (2)0.058 (2)0.0321 (19)0.0034 (17)0.0080 (16)
C10.065 (3)0.068 (3)0.048 (3)0.039 (3)0.011 (2)0.001 (2)
C20.080 (4)0.053 (3)0.055 (3)0.038 (3)0.006 (3)0.006 (2)
C50.125 (5)0.062 (4)0.079 (4)0.053 (4)0.020 (4)0.007 (3)
C30.064 (5)0.061 (3)0.049 (4)0.037 (4)0.011 (4)0.003 (3)
C40.084 (6)0.063 (4)0.059 (4)0.034 (4)0.000 (4)0.007 (3)
C60.106 (6)0.071 (4)0.070 (5)0.048 (4)0.013 (4)0.004 (3)
C70.089 (6)0.064 (4)0.060 (4)0.044 (4)0.004 (4)0.006 (3)
C3'0.064 (5)0.061 (3)0.049 (4)0.037 (4)0.011 (4)0.003 (3)
C4'0.084 (6)0.063 (4)0.059 (4)0.034 (4)0.000 (4)0.007 (3)
C6'0.106 (6)0.071 (4)0.070 (5)0.048 (4)0.013 (4)0.004 (3)
C7'0.089 (6)0.064 (4)0.060 (4)0.044 (4)0.004 (4)0.006 (3)
C80.141 (6)0.067 (4)0.089 (4)0.056 (4)0.028 (4)0.010 (3)
N10.085 (4)0.085 (4)0.037 (4)0.0427 (19)0.0000.000
C90.096 (7)0.064 (6)0.057 (5)0.025 (5)0.003 (4)0.000 (5)
C100.107 (7)0.068 (6)0.057 (5)0.029 (5)0.003 (5)0.007 (5)
C110.094 (4)0.094 (4)0.052 (5)0.047 (2)0.0000.000
C10'0.107 (7)0.068 (6)0.057 (5)0.029 (5)0.003 (5)0.007 (5)
C9'0.096 (7)0.064 (6)0.057 (5)0.025 (5)0.003 (4)0.000 (5)
Geometric parameters (Å, º) top
Zn1—O11.946 (4)C3'—C4'1.388 (5)
Zn1—O1i1.946 (4)C6'—C7'1.387 (5)
Zn1—O1ii1.946 (4)C8—C8vi1.342 (5)
Zn1—N12.071 (7)N1—C91.342 (5)
Zn2—O22.087 (3)N1—C9'1.352 (5)
Zn2—O2i2.087 (3)C9—C101.384 (5)
Zn2—O2ii2.087 (3)C10—C111.384 (5)
Zn2—O2iii2.087 (3)C11—C10'1.390 (5)
Zn2—O2iv2.087 (3)C11—C11vii1.497 (5)
Zn2—O2v2.087 (3)C10'—C9'1.388 (5)
O1—C11.273 (6)C3—H30.9300
O2—C11.249 (6)C4—H40.9300
C1—C21.489 (4)C6—H60.9300
C2—C3'1.388 (5)C7—H70.9300
C2—C7'1.391 (5)C3'—H3'0.9300
C2—C31.392 (5)C4'—H4'0.9300
C2—C71.393 (5)C6'—H6'0.9300
C5—C4'1.389 (5)C7'—H7'0.9300
C5—C6'1.390 (5)C8—H80.9300
C5—C41.390 (5)C9—H90.9300
C5—C61.394 (5)C10—H100.9300
C5—C81.486 (4)C10'—H10'0.9300
C3—C41.387 (5)C9'—H9'0.9300
C6—C71.388 (5)
O1i—Zn1—O1117.3 (1)C3—C4—H4119.8
O1i—Zn1—O1ii117.3 (1)C5—C4—H4119.8
O1—Zn1—O1ii117.3 (1)C7—C6—C5120.6 (11)
O1i—Zn1—N199.6 (1)C7—C6—H6119.7
O1—Zn1—N199.6 (1)C5—C6—H6119.7
O1ii—Zn1—N199.6 (1)C6—C7—C2119.0 (11)
O2iv—Zn2—O2i180C6—C7—H7120.5
O2iv—Zn2—O2v89.9 (1)C2—C7—H7120.5
O2i—Zn2—O2v90.1 (1)C4'—C3'—C2120.1 (11)
O2iv—Zn2—O2ii90.1 (1)C4'—C3'—H3'119.9
O2i—Zn2—O2ii89.9 (1)C2—C3'—H3'119.9
O2v—Zn2—O2ii180C3'—C4'—C5119.7 (11)
O2iv—Zn2—O290.1 (1)C3'—C4'—H4'120.1
O2i—Zn2—O289.9 (1)C5—C4'—H4'120.1
O2v—Zn2—O290.1 (1)C7'—C6'—C5119.7 (11)
O2ii—Zn2—O289.9 (1)C7'—C6'—H6'120.1
O2iv—Zn2—O2iii89.9 (1)C5—C6'—H6'120.1
O2i—Zn2—O2iii90.1 (1)C6'—C7'—C2120.0 (11)
O2v—Zn2—O2iii89.9 (1)C6'—C7'—H7'120.0
O2ii—Zn2—O2iii90.1 (1)C2—C7'—H7'120.0
O2—Zn2—O2iii180C8vi—C8—C5124.1 (6)
C1—O1—Zn1114.2 (3)C8vi—C8—H8117.9
C1—O2—Zn2131.4 (3)C5—C8—H8117.9
O2—C1—O1123.5 (4)C9—N1—C9'120.4 (10)
O2—C1—C2119.4 (4)C9—N1—Zn1120.1 (7)
O1—C1—C2117.1 (4)C9ii—N1—Zn1120.1 (7)
C3'—C2—C7'120.0 (11)C9i—N1—Zn1120.1 (7)
C7'—C2—C3116.4 (5)C9'i—N1—Zn1119.5 (7)
C3'—C2—C7116.7 (5)C9'—N1—Zn1119.5 (7)
C3—C2—C7121.0 (11)C9'ii—N1—Zn1119.5 (7)
C3'—C2—C1120.7 (6)N1—C9—C10121.4 (13)
C7'—C2—C1119.2 (6)N1—C9—H9119.3
C3—C2—C1119.8 (6)C10—C9—H9119.3
C7—C2—C1119.2 (6)C11—C10—C9119.0 (12)
C4'—C5—C6'120.4 (11)C11—C10—H10120.5
C6'—C5—C4116.2 (5)C9—C10—H10120.5
C4—C5—C6119.7 (11)C10—C11—C10'119.3 (8)
C4'—C5—C8118.0 (6)C10—C11—C11vii120.4 (6)
C6'—C5—C8121.6 (7)C10'—C11—C11vii120.3 (6)
C4—C5—C8117.7 (6)C9'—C10'—C11119.3 (12)
C6—C5—C8122.6 (7)C9'—C10'—H10'120.3
C4—C3—C2119.4 (11)C11—C10'—H10'120.3
C4—C3—H3120.3N1—C9'—C10'120.5 (12)
C2—C3—H3120.3N1—C9'—H9'119.7
C3—C4—C5120.4 (11)C10'—C9'—H9'119.7
O1i—Zn1—O1—C152.9 (4)C8—C5—C4'—C3'178.1 (6)
O1ii—Zn1—O1—C195.0 (3)C4'—C5—C6'—C7'0.6 (8)
N1—Zn1—O1—C1158.9 (3)C4—C5—C6'—C7'22.5 (9)
O2iv—Zn2—O2—C171.7 (3)C6—C5—C6'—C7'83 (3)
O2i—Zn2—O2—C1108.3 (3)C8—C5—C6'—C7'178.1 (7)
O2v—Zn2—O2—C1161.6 (4)C5—C6'—C7'—C20.3 (8)
O2ii—Zn2—O2—C118.4 (4)C3'—C2—C7'—C6'0.0 (6)
Zn2—O2—C1—O174.7 (7)C3—C2—C7'—C6'22.3 (8)
Zn2—O2—C1—C2106.0 (5)C7—C2—C7'—C6'86 (3)
Zn1—O1—C1—O26.1 (7)C1—C2—C7'—C6'178.4 (6)
Zn1—O1—C1—C2174.6 (3)C4'—C5—C8—C8vi177.2 (10)
O2—C1—C2—C3'179.1 (5)C6'—C5—C8—C8vi5.4 (15)
O1—C1—C2—C3'1.6 (7)C4—C5—C8—C8vi160.6 (10)
O2—C1—C2—C7'0.7 (8)C6—C5—C8—C8vi18.9 (15)
O1—C1—C2—C7'180.0 (6)O1i—Zn1—N1—C929.9 (10)
O2—C1—C2—C3156.1 (5)O1—Zn1—N1—C9149.9 (10)
O1—C1—C2—C324.6 (7)O1ii—Zn1—N1—C990.1 (10)
O2—C1—C2—C722.5 (7)O1i—Zn1—N1—C9ii90.1 (10)
O1—C1—C2—C7156.8 (6)O1—Zn1—N1—C9ii29.9 (10)
C3'—C2—C3—C483 (3)O1ii—Zn1—N1—C9ii149.9 (10)
C7'—C2—C3—C422.5 (6)O1i—Zn1—N1—C9i149.9 (10)
C7—C2—C3—C40.1 (3)O1—Zn1—N1—C9i90.1 (10)
C1—C2—C3—C4178.5 (4)O1ii—Zn1—N1—C9i29.9 (10)
C2—C3—C4—C50.2 (3)O1i—Zn1—N1—C9'i30.6 (10)
C4'—C5—C4—C385 (3)O1—Zn1—N1—C9'i89.4 (10)
C6'—C5—C4—C322.3 (7)O1ii—Zn1—N1—C9'i150.6 (10)
C6—C5—C4—C30.6 (6)O1i—Zn1—N1—C9'150.6 (10)
C8—C5—C4—C3178.8 (6)O1—Zn1—N1—C9'30.6 (10)
C4'—C5—C6—C722.6 (9)O1ii—Zn1—N1—C9'89.4 (10)
C6'—C5—C6—C785 (3)O1i—Zn1—N1—C9'ii89.4 (10)
C4—C5—C6—C70.8 (8)O1—Zn1—N1—C9'ii150.6 (10)
C8—C5—C6—C7178.7 (7)O1ii—Zn1—N1—C9'ii30.6 (10)
C5—C6—C7—C20.5 (8)C9'—N1—C9—C100.2 (3)
C3'—C2—C7—C622.2 (8)Zn1—N1—C9—C10179.78 (15)
C7'—C2—C7—C683 (3)N1—C9—C10—C110.4 (3)
C3—C2—C7—C60.0 (6)C9—C10—C11—C10i49.0 (5)
C1—C2—C7—C6178.6 (6)C9—C10—C11—C10ii48.6 (5)
C7'—C2—C3'—C4'0.1 (3)C9—C10—C11—C10'1.1 (6)
C3—C2—C3'—C4'85 (3)C9—C10—C11—C10'i73.3 (9)
C7—C2—C3'—C4'22.6 (6)C9—C10—C11—C10'ii74.3 (9)
C1—C2—C3'—C4'178.5 (5)C9—C10—C11—C11vii179.79 (14)
C2—C3'—C4'—C50.2 (3)C9—N1—C9'—C10'0.2 (7)
C6'—C5—C4'—C3'0.6 (6)Zn1—N1—C9'—C10'179.8 (5)
C4—C5—C4'—C3'84 (3)C11—C10'—C9'—N10.4 (9)
C6—C5—C4'—C3'22.2 (7)
Symmetry codes: (i) y+1, xy1, z; (ii) x+y+2, x+1, z; (iii) x+2, y, z+2; (iv) y+1, x+y+1, z+2; (v) xy, x1, z+2; (vi) x+2, y+1, z+2; (vii) xy, x1, z+1.
 

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