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In the title coordination polymer, [Cu(1,4-BDOA)(2,2′-bipy)(H2O)]n (where 1,4-BDOA2− is benzene-1,4-dioxy­acetate, C10H8O6, and 2,2′-bipy is 2,2′-bipyridine, C10H8N2), each CuII atom is six-coordinate and displays a distorted square-pyramidal geometry, with the basal plane capped by one very long semicoordinate Cu—O bond of 2.920 (3) Å. Adjacent CuII ions are bridged by carboxyl­ate groups, resulting in a one-dimensional chain structure with a shortest Cu...Cu distance of 13.484 (3) Å. Furthermore, these chains are linked through hydrogen bonds and π–π stacking inter­actions to form a supramolecular network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011372/sj6070sup1.cif
Contains datablocks 1, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011372/sj6070Isup2.hkl
Contains datablock I

CCDC reference: 219234

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.058
  • wR factor = 0.086
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 4319 Count of symmetry unique reflns 2509 Completeness (_total/calc) 172.14% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1810 Fraction of Friedel pairs measured 0.721 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku Corporation, 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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

'Catena-poly[aqua(2,2'-bipyridine)copper(II)-µ-benzene-1,4-dioxyacetato] ' top
Crystal data top
[Cu(C10H8O6)(C10H8N2)(H2O)]F(000) = 948
Mr = 461.91Dx = 1.609 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 15032 reflections
a = 6.9836 (14) Åθ = 3.2–27.5°
b = 15.597 (3) ŵ = 1.19 mm1
c = 17.506 (4) ÅT = 296 K
V = 1906.8 (7) Å3Prism, blue
Z = 40.38 × 0.26 × 0.18 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4319 independent reflections
Radiation source: fine-focus sealed tube3071 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.069
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 99
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1920
Tmin = 0.660, Tmax = 0.814l = 2222
16530 measured reflections
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)] = 0.058H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.086 w = 1/[σ2(Fo2) + (0.0296P)2 + 0.4933P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
4319 reflectionsΔρmax = 0.59 e Å3
277 parametersΔρmin = 0.33 e Å3
3 restraintsAbsolute structure: Flack (1983). 1832 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.02 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.92487 (7)0.37035 (3)0.65767 (3)0.02974 (13)
N10.9691 (5)0.3592 (2)0.54454 (17)0.0306 (9)
N20.9647 (5)0.24231 (19)0.6495 (2)0.0313 (8)
O10.8420 (4)0.49070 (16)0.65260 (18)0.0346 (7)
O20.5548 (5)0.45832 (19)0.60405 (18)0.0468 (8)
O30.4064 (4)0.61112 (18)0.64953 (17)0.0446 (8)
O40.8511 (4)0.3641 (2)0.76580 (16)0.0388 (7)
O50.5648 (5)0.3177 (2)0.72836 (17)0.0515 (8)
O60.4240 (5)0.3305 (2)0.86762 (16)0.0465 (8)
O1W1.2237 (4)0.4076 (2)0.6905 (2)0.0578 (10)
C10.6703 (7)0.5065 (3)0.6358 (2)0.0308 (10)
C20.6058 (6)0.5969 (2)0.6588 (3)0.0384 (11)
C30.3345 (6)0.6243 (3)0.5773 (2)0.0342 (10)
C40.1401 (6)0.6374 (3)0.5742 (2)0.0381 (11)
C50.4383 (7)0.6284 (3)0.5104 (2)0.0415 (10)
C60.6792 (7)0.3413 (3)0.7773 (2)0.0318 (11)
C70.6241 (5)0.3429 (3)0.8604 (2)0.0330 (11)
C80.3463 (7)0.3439 (3)0.9385 (3)0.0363 (11)
C90.4497 (7)0.3475 (3)1.0062 (2)0.0387 (11)
C100.1513 (6)0.3549 (3)0.9418 (3)0.0395 (12)
C110.9772 (7)0.4236 (3)0.4950 (3)0.0436 (14)
C120.9957 (7)0.4111 (3)0.4177 (3)0.0480 (14)
C131.0024 (6)0.3283 (3)0.3903 (3)0.0431 (12)
C140.9962 (6)0.2610 (3)0.4408 (3)0.0366 (11)
C150.9814 (5)0.2778 (3)0.5179 (2)0.0265 (9)
C160.9800 (6)0.2118 (3)0.5782 (2)0.0295 (10)
C170.9964 (6)0.1241 (3)0.5640 (3)0.0384 (11)
C180.9969 (8)0.0688 (3)0.6251 (3)0.0505 (14)
C190.9802 (8)0.1001 (3)0.6982 (3)0.0495 (15)
C200.9660 (8)0.1869 (3)0.7079 (3)0.0460 (13)
H1W21.292 (6)0.374 (3)0.716 (3)0.087*
H1W11.291 (6)0.433 (3)0.658 (3)0.087*
H2A0.63940.60650.71190.046*
H2B0.67530.63840.62830.046*
H40.06870.63610.61900.046*
H50.57000.61980.51160.050*
H7A0.69180.29790.88760.040*
H7B0.65980.39750.88270.040*
H9A0.58160.33951.00520.046*
H10A0.07900.35100.89730.047*
H110.97010.47950.51340.052*
H121.00340.45750.38450.058*
H131.01120.31810.33810.052*
H141.00180.20480.42330.044*
H171.00670.10360.51430.046*
H181.00850.01010.61690.061*
H190.97850.06320.74000.059*
H200.95700.20840.75730.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0332 (3)0.0308 (2)0.0253 (2)0.0045 (3)0.0014 (3)0.0056 (3)
N10.038 (2)0.0290 (19)0.0253 (18)0.0043 (18)0.0035 (15)0.0024 (16)
N20.035 (2)0.0332 (17)0.0251 (19)0.0068 (16)0.0058 (18)0.0028 (16)
O10.0284 (15)0.0320 (15)0.0435 (18)0.0071 (13)0.0020 (16)0.0065 (16)
O20.052 (2)0.0399 (16)0.048 (2)0.0040 (18)0.013 (2)0.0076 (15)
O30.0421 (17)0.0583 (19)0.0333 (16)0.0166 (17)0.0083 (17)0.0044 (16)
O40.0381 (17)0.0492 (18)0.0293 (16)0.0008 (17)0.0037 (13)0.0099 (16)
O50.0429 (19)0.076 (2)0.0359 (19)0.000 (2)0.0078 (18)0.0102 (17)
O60.0322 (16)0.074 (2)0.0330 (18)0.0035 (19)0.0054 (17)0.0114 (15)
O1W0.034 (2)0.068 (3)0.072 (3)0.0033 (19)0.0056 (19)0.0125 (19)
C10.042 (3)0.030 (2)0.021 (2)0.001 (2)0.0006 (19)0.0030 (18)
C20.037 (3)0.039 (2)0.039 (2)0.013 (2)0.018 (3)0.009 (2)
C30.036 (2)0.028 (2)0.038 (2)0.009 (2)0.006 (2)0.006 (2)
C40.033 (2)0.046 (3)0.035 (2)0.005 (3)0.0039 (18)0.010 (2)
C50.025 (2)0.053 (2)0.047 (3)0.003 (3)0.003 (2)0.009 (3)
C60.035 (3)0.033 (2)0.027 (3)0.009 (2)0.001 (2)0.0009 (19)
C70.025 (2)0.037 (2)0.036 (3)0.0009 (18)0.0008 (18)0.0029 (19)
C80.037 (3)0.036 (3)0.036 (3)0.001 (2)0.004 (2)0.005 (2)
C90.026 (2)0.050 (3)0.040 (3)0.000 (2)0.001 (2)0.003 (2)
C100.034 (2)0.046 (3)0.039 (3)0.002 (2)0.005 (2)0.005 (2)
C110.058 (4)0.034 (2)0.039 (3)0.006 (2)0.011 (2)0.000 (2)
C120.061 (4)0.046 (3)0.038 (3)0.011 (3)0.009 (2)0.014 (2)
C130.041 (3)0.063 (3)0.025 (2)0.010 (2)0.003 (2)0.000 (2)
C140.036 (3)0.040 (2)0.034 (3)0.008 (2)0.003 (2)0.010 (2)
C150.018 (2)0.036 (2)0.025 (2)0.0027 (19)0.0011 (17)0.0051 (18)
C160.023 (2)0.035 (2)0.030 (2)0.008 (2)0.0013 (18)0.0069 (18)
C170.044 (3)0.031 (2)0.040 (3)0.001 (2)0.002 (2)0.004 (2)
C180.059 (4)0.029 (2)0.064 (4)0.006 (2)0.005 (3)0.002 (2)
C190.065 (4)0.037 (3)0.047 (3)0.014 (3)0.003 (3)0.010 (2)
C200.059 (4)0.049 (3)0.030 (3)0.010 (3)0.005 (2)0.002 (2)
Geometric parameters (Å, º) top
Cu1—N12.012 (3)C5—H50.9300
Cu1—N22.021 (3)C6—C71.504 (6)
Cu1—O11.966 (3)C7—H7A0.9700
Cu1—O41.964 (3)C7—H7B0.9700
Cu1—O52.920 (3)C8—C91.389 (6)
O1—C11.259 (5)C8—C101.373 (6)
O2—C11.234 (5)C9—C4ii1.365 (6)
O4—C61.268 (5)C9—H9A0.9300
O5—C61.229 (5)C10—C5ii1.380 (6)
Cu1—O1W2.241 (3)C10—H10A0.9300
N1—C111.329 (5)C11—C121.373 (6)
N1—C151.356 (5)C11—H110.9300
N2—C161.340 (5)C12—C131.378 (6)
N2—C201.338 (5)C12—H120.9300
O3—C21.420 (5)C13—C141.373 (6)
O3—C31.375 (5)C13—H130.9300
O6—C71.417 (5)C14—C151.377 (6)
O6—C81.371 (5)C14—H140.9300
O1W—H1W10.84 (5)C15—C161.475 (6)
O1W—H1W20.84 (5)C16—C171.395 (6)
C1—C21.534 (5)C17—C181.374 (6)
C2—H2A0.9700C17—H170.9300
C2—H2B0.9700C18—C191.375 (7)
C3—C41.374 (5)C18—H180.9300
C3—C51.379 (6)C19—C201.369 (6)
C4—C9i1.365 (6)C19—H190.9300
C4—H40.9300C20—H200.9300
C5—C10i1.380 (6)
N1—Cu1—N279.86 (14)C4ii—C9—H9A119.6
N1—Cu1—O1W97.56 (14)C5ii—C10—H10A119.7
N2—Cu1—O1W98.42 (13)C6—O4—Cu1114.5 (3)
O1—Cu1—N194.78 (13)C6—C7—H7A109.7
O1—Cu1—N2168.65 (13)C6—C7—H7B109.7
O1—Cu1—O1W92.17 (12)C8—O6—C7116.8 (3)
O4—Cu1—N1169.96 (14)C8—C9—H9A119.6
O4—Cu1—N293.18 (14)C8—C10—C5ii120.6 (4)
O4—Cu1—O190.76 (14)C8—C10—H10A119.7
O4—Cu1—O1W90.58 (14)C9i—C4—C3120.9 (4)
Cu1—O1W—H1W1118 (4)C9i—C4—H4119.5
Cu1—O1W—H1W2120 (4)C10i—C5—H5119.7
N1—C11—C12122.6 (4)C10—C8—C9118.4 (4)
N1—C11—H11118.7C11—N1—Cu1125.7 (3)
N1—C15—C14121.3 (4)C11—N1—C15118.8 (4)
N1—C15—C16114.0 (4)C11—C12—C13118.7 (4)
N2—C16—C15114.8 (3)C11—C12—H12120.7
N2—C16—C17121.4 (4)C12—C11—H11118.7
N2—C20—C19123.0 (5)C12—C13—H13120.3
N2—C20—H20118.5C13—C12—H12120.7
O1—C1—C2113.4 (4)C13—C14—C15119.2 (4)
O2—C1—O1127.5 (4)C13—C14—H14120.4
O2—C1—C2119.1 (4)C14—C13—C12119.4 (4)
O3—C2—C1113.7 (3)C14—C13—H13120.3
O3—C2—H2A108.8C14—C15—C16124.7 (4)
O3—C2—H2B108.8C15—N1—Cu1115.4 (3)
O3—C3—C5126.6 (4)C15—C14—H14120.4
O4—C6—C7113.0 (4)C16—N2—Cu1115.3 (3)
O5—C6—O4126.1 (4)C16—C17—H17120.8
O5—C6—C7120.9 (4)C17—C16—C15123.7 (4)
O6—C7—C6109.6 (3)C17—C18—C19120.1 (4)
O6—C7—H7A109.7C17—C18—H18120.0
O6—C7—H7B109.7C18—C17—C16118.5 (4)
O6—C8—C9124.9 (4)C18—C17—H17120.8
O6—C8—C10116.7 (4)C18—C19—H19120.9
C1—O1—Cu1118.5 (3)C19—C18—H18120.0
C1—C2—H2A108.8C19—C20—H20118.5
C1—C2—H2B108.8C20—N2—C16118.8 (4)
C3—O3—C2119.1 (4)C20—N2—Cu1125.8 (3)
C3—C4—H4119.5C20—C19—C18118.2 (5)
C3—C5—C10i120.7 (4)C20—C19—H19120.9
C3—C5—H5119.7H1W2—O1W—H1W1110 (4)
C4—C3—O3114.8 (4)H2A—C2—H2B107.7
C4—C3—C5118.6 (4)H7A—C7—H7B108.2
C4ii—C9—C8120.8 (4)
Cu1—N1—C11—C12175.7 (4)O5—C6—C7—O611.1 (6)
Cu1—N1—C15—C14174.8 (3)O6—C8—C9—C4ii179.0 (4)
Cu1—N1—C15—C166.1 (4)O6—C8—C10—C5ii177.8 (4)
Cu1—N2—C16—C154.9 (4)O1W—Cu1—N1—C1179.6 (4)
Cu1—N2—C16—C17176.1 (3)O1W—Cu1—N1—C15104.0 (3)
Cu1—N2—C20—C19175.2 (4)O1W—Cu1—N2—C16102.5 (3)
Cu1—O1—C1—O219.1 (6)O1W—Cu1—N2—C2081.4 (4)
Cu1—O1—C1—C2161.0 (3)O1W—Cu1—O1—C1179.2 (3)
Cu1—O4—C6—O55.5 (6)O1W—Cu1—O4—C6178.3 (3)
Cu1—O4—C6—C7176.2 (3)C2—O3—C3—C4180.0 (4)
N1—Cu1—N2—C166.3 (3)C2—O3—C3—C52.6 (7)
N1—Cu1—N2—C20177.6 (4)C3—O3—C2—C176.0 (5)
N1—Cu1—O1—C183.0 (3)C4—C3—C5—C10i0.2 (8)
N1—Cu1—O4—C634.1 (10)C5—C3—C4—C9i1.4 (8)
N1—C11—C12—C131.3 (8)C7—O6—C8—C916.9 (6)
N1—C15—C16—N20.8 (5)C7—O6—C8—C10162.9 (4)
N2—Cu1—N1—C11176.9 (4)C8—O6—C7—C6169.8 (3)
N2—Cu1—N1—C156.7 (3)C9—C8—C10—C5ii2.0 (7)
N2—Cu1—O1—C121.8 (9)C10—C8—C9—C4ii0.8 (7)
N2—Cu1—O4—C679.9 (3)C11—N1—C15—C141.9 (6)
N2—C16—C17—C180.1 (6)C11—N1—C15—C16177.3 (4)
O1—Cu1—N1—C1113.2 (4)C11—C12—C13—C141.8 (8)
O1—Cu1—N1—C15163.2 (3)C12—C13—C14—C150.6 (7)
O1—Cu1—N2—C1656.3 (9)C13—C14—C15—N11.3 (6)
O1—Cu1—N2—C20119.8 (7)C13—C14—C15—C16177.8 (4)
O1—Cu1—O4—C689.5 (3)C14—C15—C16—N2179.9 (4)
O1—C1—C2—O3172.0 (4)C14—C15—C16—C170.9 (6)
O2—C1—C2—O38.1 (6)C15—N1—C11—C120.6 (7)
O3—C3—C4—C9i179.0 (4)C15—C16—C17—C18178.8 (4)
O3—C3—C5—C10i177.6 (4)C16—N2—C20—C190.8 (7)
O4—Cu1—N1—C11136.5 (7)C16—C17—C18—C190.5 (7)
O4—Cu1—N1—C1539.9 (9)C17—C18—C19—C200.9 (8)
O4—Cu1—N2—C16166.4 (3)C18—C19—C20—N21.1 (9)
O4—Cu1—N2—C209.7 (4)C20—N2—C16—C15178.7 (4)
O4—Cu1—O1—C188.6 (3)C20—N2—C16—C170.3 (6)
O4—C6—C7—O6170.5 (3)
Symmetry codes: (i) x+1/2, y+1, z1/2; (ii) x+1/2, y+1, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O2iii0.84 (5)2.10 (3)2.874 (5)152 (4)
O1W—H1W2···O5iii0.84 (5)2.11 (3)2.843 (5)145 (4)
Symmetry code: (iii) x+1, y, z.
 

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