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A new three-dimensional (3D) coordination polymer, namely, poly[di­aqua­[μ5-2,2′-(1,3,5,7-tetra­oxo-1,2,3,5,6,7-hexa­hydro­pyrrolo­[3,4-f]iso­indole-2,6-di­yl)di­acetato]­barium(II)], [Ba(C14H6N2O8)(H2O)2]n, (I), has been synthesized by the microwave-irradiated reaction of Ba(NO3)2 with N,N′-bis­(glycin­yl)pyromellitic di­imide {BGPD, namely, 2,2′-(1,3,5,7-tetra­oxo-1,2,3,5,6,7-hexa­hydro­pyrrolo­[3,4-f]iso­indole-2,6-di­yl)diacetatic acid, H2L}. The title com­pound was structurally characterized by single-crystal X-ray diffraction analysis and powder X-ray diffraction analysis, as well as IR spectroscopy. In the crystal structure of (I), the BaII ion is nine-coordinated by six car­box­yl­ate O atoms from five symmetry-related L2− dianions and one imide O atom, as well as two water O atoms. The coordination geometry of the central BaII ion can be described as a spherical capped square anti­prism. One car­box­yl­ate group of the ligand serves as a μ3-bridge linking the BaII cations into a one-dimensional polynuclear secondary building unit (SBU). Another car­box­yl­ate group of the ligand acts as a μ2-bridge connecting the 1D SBUs, thereby forming a two-dimensional (2D) SBU. The resulting 2D SBUs are extended into a 3D framework via the pyromellitic di­imide moiety of the ligand as a spacer. The 3D Ba framework can be simplified as a 5-connected hexa­gonal boron nitride net (bnn) topology. The inter­molecular inter­actions in the 3D framework were further investigated by Hirshfeld surface analysis and the results show that the prominent inter­actions are H...O (45.1%), Ba...O (11.1%) and C...H (11.1%), as well as H...H (11.1%) contacts. The thermal stability, photoluminescence properties and UV–Vis absorption spectra of (I) were also investigated. The coordination polymer exhibits a fluorescence emission with a quantum yield of 0.071 and high thermal stability.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229624008544/yd3048sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229624008544/yd3048Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229624008544/yd3048sup3.pdf
Additional figures and tables

CCDC reference: 2380392

Computing details top

Poly[diaqua[µ5-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindole-2,6-diyl)diacetato]barium(II)] top
Crystal data top
[Ba(C14H6N2O8)(H2O)2]Z = 2
Mr = 503.58F(000) = 488
Triclinic, P1Dx = 2.081 Mg m3
a = 7.3856 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 8.4080 (2) ÅCell parameters from 9991 reflections
c = 14.5603 (4) Åθ = 2.7–27.5°
α = 75.415 (1)°µ = 2.53 mm1
β = 76.628 (1)°T = 298 K
γ = 68.377 (1)°Sheet, pale yellow
V = 803.76 (4) Å30.34 × 0.15 × 0.02 mm
Data collection top
Bruker D8 VENTURE
diffractometer
3422 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.032
φ and ω scansθmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
h = 99
Tmin = 0.613, Tmax = 0.746k = 1010
18743 measured reflectionsl = 1818
3670 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.018Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.041H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0198P)2 + 0.2261P]
where P = (Fo2 + 2Fc2)/3
3670 reflections(Δ/σ)max = 0.002
246 parametersΔρmax = 0.53 e Å3
0 restraintsΔρmin = 0.30 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba11.16967 (2)0.62042 (2)0.06332 (2)0.02133 (4)
C10.6559 (3)0.5648 (3)0.12360 (14)0.0225 (4)
C20.5658 (3)0.6593 (3)0.20905 (16)0.0309 (5)
H2A0.6630000.6979460.2234890.037*
H2B0.4545350.7614120.1920690.037*
C30.3202 (3)0.5174 (3)0.31326 (16)0.0305 (5)
C40.6182 (3)0.4477 (3)0.36378 (15)0.0272 (4)
C50.5004 (3)0.3491 (3)0.43634 (15)0.0263 (4)
C60.3195 (3)0.3932 (3)0.40646 (15)0.0284 (4)
C70.1754 (3)0.3229 (3)0.45794 (16)0.0324 (5)
H70.0543300.3519920.4381520.039*
C80.2258 (3)0.2063 (3)0.54099 (16)0.0301 (5)
C90.4077 (3)0.1596 (3)0.57037 (15)0.0268 (4)
C100.5526 (3)0.2295 (3)0.51855 (15)0.0287 (4)
H100.6748250.1985050.5375440.034*
C110.4135 (3)0.0252 (3)0.65951 (16)0.0307 (5)
C120.1100 (3)0.1049 (3)0.61280 (17)0.0360 (5)
C130.1751 (4)0.1206 (3)0.76186 (16)0.0352 (5)
H13A0.2917390.2166230.7788820.042*
H13B0.0890730.1682000.7444480.042*
C140.0693 (3)0.0366 (3)0.84953 (15)0.0278 (4)
N10.5006 (3)0.5473 (2)0.29384 (12)0.0283 (4)
N20.2332 (3)0.0023 (3)0.67918 (13)0.0324 (4)
O10.8174 (2)0.5752 (2)0.07772 (12)0.0355 (4)
O20.5613 (2)0.48417 (19)0.10408 (11)0.0276 (3)
O30.1937 (2)0.5801 (3)0.26236 (12)0.0428 (4)
O40.7821 (2)0.4458 (2)0.36300 (13)0.0425 (4)
O50.5468 (3)0.0497 (2)0.70540 (13)0.0481 (5)
O60.0552 (3)0.1081 (3)0.61536 (15)0.0609 (6)
O70.0764 (3)0.1072 (2)0.85059 (12)0.0415 (4)
O80.0124 (2)0.1297 (2)0.91585 (11)0.0333 (3)
O91.2734 (3)0.2561 (2)0.12879 (14)0.0529 (5)
H9A1.2765190.2284090.1919450.063*
H9B1.1799240.2171790.1230860.063*
O101.3593 (3)0.8688 (2)0.00968 (15)0.0508 (5)
H10A1.4429170.8507950.0417240.061*
H10B1.2758490.9775790.0047240.061*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.01944 (6)0.02440 (7)0.02112 (7)0.00875 (4)0.00458 (4)0.00221 (4)
C10.0220 (9)0.0232 (9)0.0207 (10)0.0069 (8)0.0057 (7)0.0000 (8)
C20.0363 (12)0.0336 (12)0.0250 (11)0.0154 (10)0.0008 (9)0.0069 (9)
C30.0260 (11)0.0390 (12)0.0232 (11)0.0080 (9)0.0041 (8)0.0039 (9)
C40.0260 (10)0.0333 (11)0.0227 (10)0.0082 (9)0.0050 (8)0.0075 (9)
C50.0253 (10)0.0324 (11)0.0215 (10)0.0083 (9)0.0046 (8)0.0063 (8)
C60.0274 (10)0.0358 (12)0.0201 (10)0.0075 (9)0.0057 (8)0.0042 (9)
C70.0260 (10)0.0445 (13)0.0246 (11)0.0107 (10)0.0084 (8)0.0003 (9)
C80.0265 (10)0.0383 (12)0.0253 (11)0.0103 (9)0.0047 (8)0.0052 (9)
C90.0285 (10)0.0295 (11)0.0205 (10)0.0049 (9)0.0084 (8)0.0041 (8)
C100.0259 (10)0.0345 (11)0.0257 (11)0.0074 (9)0.0080 (8)0.0057 (9)
C110.0364 (12)0.0290 (11)0.0237 (11)0.0067 (9)0.0062 (9)0.0044 (9)
C120.0337 (12)0.0448 (14)0.0280 (12)0.0139 (11)0.0052 (9)0.0022 (10)
C130.0473 (14)0.0281 (11)0.0281 (12)0.0135 (10)0.0003 (10)0.0046 (9)
C140.0302 (11)0.0265 (10)0.0234 (11)0.0062 (9)0.0071 (8)0.0008 (8)
N10.0269 (9)0.0365 (10)0.0204 (9)0.0108 (8)0.0042 (7)0.0025 (7)
N20.0360 (10)0.0354 (10)0.0225 (9)0.0115 (8)0.0029 (7)0.0013 (8)
O10.0259 (8)0.0522 (10)0.0360 (9)0.0220 (7)0.0033 (6)0.0151 (8)
O20.0230 (7)0.0331 (8)0.0307 (8)0.0126 (6)0.0038 (6)0.0082 (6)
O30.0296 (8)0.0643 (12)0.0273 (9)0.0136 (8)0.0108 (7)0.0068 (8)
O40.0313 (9)0.0577 (11)0.0419 (10)0.0199 (8)0.0105 (7)0.0029 (8)
O50.0447 (10)0.0509 (11)0.0400 (10)0.0103 (9)0.0204 (8)0.0108 (8)
O60.0433 (11)0.0890 (16)0.0530 (13)0.0378 (11)0.0160 (9)0.0147 (11)
O70.0604 (11)0.0276 (8)0.0352 (10)0.0164 (8)0.0014 (8)0.0087 (7)
O80.0392 (9)0.0341 (8)0.0249 (8)0.0145 (7)0.0051 (6)0.0012 (6)
O90.0702 (13)0.0491 (11)0.0519 (12)0.0349 (10)0.0343 (10)0.0146 (9)
O100.0391 (10)0.0380 (10)0.0708 (14)0.0143 (8)0.0094 (9)0.0008 (9)
Geometric parameters (Å, º) top
Ba1—O12.7191 (14)C5—C101.384 (3)
Ba1—O7i2.7283 (16)C5—C61.390 (3)
Ba1—O102.7858 (18)C6—C71.384 (3)
Ba1—O8ii2.7952 (16)C7—C81.380 (3)
Ba1—O92.8316 (19)C7—H70.9300
Ba1—O2iii2.8354 (14)C8—C91.391 (3)
Ba1—O2iv2.8661 (14)C8—C121.492 (3)
Ba1—O3iii2.8712 (17)C9—C101.388 (3)
Ba1—O1iv2.9026 (16)C9—C111.488 (3)
Ba1—C1iv3.244 (2)C10—H100.9300
Ba1—Ba1iv4.6412 (2)C11—O51.203 (3)
Ba1—Ba1v4.6633 (2)C11—N21.388 (3)
C1—O11.248 (2)C12—O61.202 (3)
C1—O21.251 (2)C12—N21.392 (3)
C1—C21.532 (3)C13—N21.448 (3)
C2—N11.455 (3)C13—C141.525 (3)
C2—H2A0.9700C13—H13A0.9700
C2—H2B0.9700C13—H13B0.9700
C3—O31.209 (3)C14—O71.233 (3)
C3—N11.398 (3)C14—O81.268 (3)
C3—C61.490 (3)O9—H9A0.8934
C4—O41.202 (3)O9—H9B0.8928
C4—N11.392 (3)O10—H10A0.8593
C4—C51.492 (3)O10—H10B0.8993
O1—Ba1—O7i79.61 (5)O1—C1—Ba1iv63.14 (11)
O1—Ba1—O10143.36 (5)O2—C1—Ba1iv61.47 (10)
O7i—Ba1—O1074.88 (5)C2—C1—Ba1iv177.15 (14)
O1—Ba1—O8ii75.01 (5)N1—C2—C1111.62 (17)
O7i—Ba1—O8ii75.11 (5)N1—C2—H2A109.3
O10—Ba1—O8ii73.32 (5)C1—C2—H2A109.3
O1—Ba1—O979.43 (5)N1—C2—H2B109.3
O7i—Ba1—O9131.42 (6)C1—C2—H2B109.3
O10—Ba1—O9137.18 (6)H2A—C2—H2B108.0
O8ii—Ba1—O9138.39 (5)O3—C3—N1125.5 (2)
O1—Ba1—O2iii148.96 (5)O3—C3—C6128.1 (2)
O7i—Ba1—O2iii115.74 (5)N1—C3—C6106.38 (18)
O10—Ba1—O2iii67.38 (5)O4—C4—N1124.9 (2)
O8ii—Ba1—O2iii133.45 (4)O4—C4—C5128.7 (2)
O9—Ba1—O2iii70.25 (5)N1—C4—C5106.48 (17)
O1—Ba1—O2iv112.89 (4)C10—C5—C6123.0 (2)
O7i—Ba1—O2iv146.20 (5)C10—C5—C4129.14 (19)
O10—Ba1—O2iv77.94 (5)C6—C5—C4107.84 (18)
O8ii—Ba1—O2iv78.14 (4)C7—C6—C5122.5 (2)
O9—Ba1—O2iv82.37 (5)C7—C6—C3129.7 (2)
O2iii—Ba1—O2iv70.25 (5)C5—C6—C3107.85 (18)
O1—Ba1—O3iii100.74 (5)C8—C7—C6114.6 (2)
O7i—Ba1—O3iii65.03 (5)C8—C7—H7122.7
O10—Ba1—O3iii91.90 (6)C6—C7—H7122.7
O8ii—Ba1—O3iii139.93 (5)C7—C8—C9123.2 (2)
O9—Ba1—O3iii76.65 (6)C7—C8—C12129.4 (2)
O2iii—Ba1—O3iii66.39 (4)C9—C8—C12107.4 (2)
O2iv—Ba1—O3iii136.02 (4)C10—C9—C8122.2 (2)
O1—Ba1—O1iv68.75 (5)C10—C9—C11129.5 (2)
O7i—Ba1—O1iv140.87 (5)C8—C9—C11108.27 (19)
O10—Ba1—O1iv118.92 (5)C5—C10—C9114.52 (19)
O8ii—Ba1—O1iv74.93 (5)C5—C10—H10122.7
O9—Ba1—O1iv65.35 (5)C9—C10—H10122.7
O2iii—Ba1—O1iv103.11 (4)O5—C11—N2125.6 (2)
O2iv—Ba1—O1iv45.10 (4)O5—C11—C9128.3 (2)
O3iii—Ba1—O1iv141.71 (5)N2—C11—C9106.08 (18)
O1—Ba1—C1iv90.90 (5)O6—C12—N2124.6 (2)
O7i—Ba1—C1iv150.87 (5)O6—C12—C8129.1 (2)
O10—Ba1—C1iv98.73 (6)N2—C12—C8106.30 (19)
O8ii—Ba1—C1iv75.84 (5)N2—C13—C14113.89 (18)
O9—Ba1—C1iv72.28 (6)N2—C13—H13A108.8
O2iii—Ba1—C1iv86.26 (4)C14—C13—H13A108.8
O2iv—Ba1—C1iv22.55 (4)N2—C13—H13B108.8
O3iii—Ba1—C1iv144.10 (5)C14—C13—H13B108.8
O1iv—Ba1—C1iv22.55 (4)H13A—C13—H13B107.7
O1—Ba1—Ba1iv35.65 (3)O7—C14—O8127.3 (2)
O7i—Ba1—Ba1iv112.30 (4)O7—C14—C13118.69 (19)
O10—Ba1—Ba1iv140.58 (4)O8—C14—C13113.99 (19)
O8ii—Ba1—Ba1iv71.69 (3)C4—N1—C3111.37 (18)
O9—Ba1—Ba1iv68.39 (4)C4—N1—C2123.15 (18)
O2iii—Ba1—Ba1iv130.07 (3)C3—N1—C2125.39 (18)
O2iv—Ba1—Ba1iv77.66 (3)C11—N2—C12111.89 (19)
O3iii—Ba1—Ba1iv126.87 (4)C11—N2—C13124.2 (2)
O1iv—Ba1—Ba1iv33.09 (3)C12—N2—C13123.8 (2)
C1iv—Ba1—Ba1iv55.37 (3)C1—O1—Ba1152.17 (14)
O1—Ba1—Ba1v139.46 (3)C1—O1—Ba1iv94.31 (12)
O7i—Ba1—Ba1v140.78 (4)Ba1—O1—Ba1iv111.25 (5)
O10—Ba1—Ba1v68.76 (4)C1—O2—Ba1vi127.21 (13)
O8ii—Ba1—Ba1v106.97 (3)C1—O2—Ba1iv95.98 (11)
O9—Ba1—Ba1v73.32 (4)Ba1vi—O2—Ba1iv109.75 (5)
O2iii—Ba1—Ba1v35.34 (3)C3—O3—Ba1vi137.29 (15)
O2iv—Ba1—Ba1v34.91 (3)C14—O7—Ba1i133.74 (15)
O3iii—Ba1—Ba1v101.46 (3)C14—O8—Ba1vii125.39 (14)
O1iv—Ba1—Ba1v72.78 (3)Ba1—O9—H9A111.3
C1iv—Ba1—Ba1v52.61 (3)Ba1—O9—H9B110.8
Ba1iv—Ba1—Ba1v105.078 (5)H9A—O9—H9B102.9
O1—C1—O2124.58 (19)Ba1—O10—H10A109.9
O1—C1—C2117.66 (18)Ba1—O10—H10B112.6
O2—C1—C2117.76 (17)H10A—O10—H10B105.5
O1—C1—C2—N1132.0 (2)O4—C4—N1—C3178.1 (2)
O2—C1—C2—N148.7 (3)C5—C4—N1—C31.9 (2)
O4—C4—C5—C101.6 (4)O4—C4—N1—C21.6 (3)
N1—C4—C5—C10178.5 (2)C5—C4—N1—C2178.51 (18)
O4—C4—C5—C6179.8 (2)O3—C3—N1—C4176.4 (2)
N1—C4—C5—C60.3 (2)C6—C3—N1—C42.7 (2)
C10—C5—C6—C71.3 (3)O3—C3—N1—C20.1 (4)
C4—C5—C6—C7179.6 (2)C6—C3—N1—C2179.19 (19)
C10—C5—C6—C3177.0 (2)C1—C2—N1—C493.1 (2)
C4—C5—C6—C31.3 (2)C1—C2—N1—C383.0 (3)
O3—C3—C6—C71.5 (4)O5—C11—N2—C12180.0 (2)
N1—C3—C6—C7179.4 (2)C9—C11—N2—C121.7 (2)
O3—C3—C6—C5176.6 (2)O5—C11—N2—C133.4 (4)
N1—C3—C6—C52.4 (2)C9—C11—N2—C13178.24 (19)
C5—C6—C7—C80.1 (3)O6—C12—N2—C11178.5 (3)
C3—C6—C7—C8178.0 (2)C8—C12—N2—C112.5 (3)
C6—C7—C8—C91.1 (3)O6—C12—N2—C131.9 (4)
C6—C7—C8—C12179.2 (2)C8—C12—N2—C13179.10 (19)
C7—C8—C9—C101.0 (4)C14—C13—N2—C1190.4 (3)
C12—C8—C9—C10179.4 (2)C14—C13—N2—C1285.8 (3)
C7—C8—C9—C11177.0 (2)O2—C1—O1—Ba1154.9 (2)
C12—C8—C9—C111.4 (2)C2—C1—O1—Ba125.9 (4)
C6—C5—C10—C91.5 (3)Ba1iv—C1—O1—Ba1157.1 (3)
C4—C5—C10—C9179.4 (2)O2—C1—O1—Ba1iv2.3 (2)
C8—C9—C10—C50.4 (3)C2—C1—O1—Ba1iv176.93 (16)
C11—C9—C10—C5177.9 (2)O1—C1—O2—Ba1vi122.69 (19)
C10—C9—C11—O50.6 (4)C2—C1—O2—Ba1vi56.5 (2)
C8—C9—C11—O5178.4 (2)Ba1iv—C1—O2—Ba1vi120.40 (14)
C10—C9—C11—N2177.7 (2)O1—C1—O2—Ba1iv2.3 (2)
C8—C9—C11—N20.1 (2)C2—C1—O2—Ba1iv176.89 (16)
C7—C8—C12—O63.0 (5)N1—C3—O3—Ba1vi49.3 (4)
C9—C8—C12—O6178.7 (3)C6—C3—O3—Ba1vi129.6 (2)
C7—C8—C12—N2175.9 (2)O8—C14—O7—Ba1i30.9 (4)
C9—C8—C12—N22.4 (3)C13—C14—O7—Ba1i151.66 (17)
N2—C13—C14—O714.2 (3)O7—C14—O8—Ba1vii89.8 (3)
N2—C13—C14—O8168.1 (2)C13—C14—O8—Ba1vii87.7 (2)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z1; (iii) x+1, y, z; (iv) x+2, y+1, z; (v) x+3, y+1, z; (vi) x1, y, z; (vii) x1, y1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O9—H9A···O5viii0.892.132.877 (2)141
O9—H9B···O8ix0.891.902.776 (2)168
O10—H10A···O9v0.862.182.994 (3)157
O10—H10B···O8i0.902.222.886 (3)130
C7—H7···O4vi0.932.303.216 (3)170
C10—H10···O6iii0.932.313.226 (3)168
C13—H13A···O2ix0.972.503.363 (3)148
Symmetry codes: (i) x+1, y+1, z+1; (iii) x+1, y, z; (v) x+3, y+1, z; (vi) x1, y, z; (viii) x+2, y, z+1; (ix) x+1, y, z+1.
SHAPE analysis of the BaII in coordination polymer (I) top
LabelShapeSymmetryDistortion (τ)
EP-9enneagonD9h31.995
OPY-9octagonal pyramidC8v23.391
HBPY-9heptagonal bipyramidD7h17.372
JTC-9Johnson triangular cupola J3C3v13.994
JCCU-9capped cube J8C4v9.821
CCU-9spherical-relaxed capped cubeC4v8.982
JCSAPR-9capped square antiprism J10C4v3.285
CSAPR-9spherical capped square antiprismC4v2.421
JTCTPR-9tricapped trigonal prism J51D3h3.780
 

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