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Hydro­thermal reaction of Mn2+ with the ditopic ligand 2,5-bis­(1H-1,2,4-triazol-1-yl)benzoic acid (Hdtba) resulted in the com­plex poly[aqua­[μ3-2,5-bis­(1H-1,2,4-triazol-1-yl)benzoato-κ3N4:N4′:O]chlorido­manganese(II)] monohydrate], {[Mn(C11H7N6O2)Cl(H2O)]·H2O}n, (I). Coordination polymer I has been char­­acter­ized by X-ray diffraction, IR spectroscopy, elemental analysis, ther­mo­gravimetry and susceptibility measurements. The topology of I cor­responds to a three-dimensional (3,6)-conn net linked by {Mn2Cl2(COO)2} building blocks and dtba anions. Significant anti­ferromag­netic exchange is observed within the dinuclear {Mn2Cl2(COO)2} subunits. A fit of the susceptibility data resulted in the mag­netic parameters g = 1.93 and J = −1.52. Studies of the photoluminescence properties revealed that I represents a promising luminescence sensor for sensitively detecting dichromate ions in aqueous solution. The associated photochemical detection mechanism was studied in detail.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229621011797/ef3023sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229621011797/ef3023Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229621011797/ef3023sup3.pdf
Additional table and figures

CCDC reference: 2120639

Computing details top

Data collection: APEX2 (Bruker, 2012); cell refinement: SAINT (Bruker, 2012); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b).

Poly[aqua[µ3-2,5-bis(1H-1,2,4-triazol-1-yl)benzoato-κ3N4:N4':O]chloridomanganese(II)] monohydrate] top
Crystal data top
[Mn(C11H7N6O2)Cl(H2O)]·H2OF(000) = 772
Mr = 381.65Dx = 1.777 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 11.0241 (14) ÅCell parameters from 6145 reflections
b = 18.827 (3) Åθ = 2.9–26.5°
c = 6.8810 (11) ŵ = 1.14 mm1
β = 92.816 (4)°T = 296 K
V = 1426.4 (4) Å3Block, colorless
Z = 40.35 × 0.33 × 0.32 mm
Data collection top
Bruker APEXII CCD
diffractometer
2057 reflections with I > 2σ(I)
ω scansRint = 0.067
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
θmax = 26.7°, θmin = 2.9°
Tmin = 0.685, Tmax = 0.745h = 1313
17646 measured reflectionsk = 2323
3004 independent reflectionsl = 88
Refinement top
Refinement on F26 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.048H-atom parameters constrained
wR(F2) = 0.094 w = 1/[σ2(Fo2) + (0.0296P)2 + 1.953P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
3004 reflectionsΔρmax = 0.44 e Å3
208 parametersΔρmin = 0.43 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.

Refinement. Diffraction data of I were collected on Bruker Smart Apex diffractometer at room temperature using Mo-Kα radiation (λ = 0.71073 Å). Data reduction and absorption correction were completed with SAINT and SADABS (Bruker, 2012; Bruker, 2001). The structure was solved by intrinsic phasing with SHELXT-2014. The full matrix least squares refinement was conducted with the program SHELXL-2018 (Sheldrick, 2015a; Sheldrick, 2015b). All non-H atoms were refined anisotropically.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.14253 (4)0.53134 (3)0.36674 (8)0.02219 (16)
Cl10.03902 (7)0.44803 (5)0.30283 (13)0.0304 (2)
N10.7188 (2)0.38669 (14)0.5341 (4)0.0287 (7)
N20.6506 (3)0.29152 (16)0.3659 (5)0.0377 (8)
N30.5590 (2)0.32306 (14)0.4608 (4)0.0222 (6)
N40.1030 (2)0.19350 (14)0.3761 (4)0.0221 (6)
N50.0400 (2)0.12100 (14)0.2770 (4)0.0241 (7)
N60.0010 (2)0.22245 (15)0.4403 (5)0.0337 (8)
O10.2515 (2)0.44655 (12)0.4801 (3)0.0278 (6)
O20.4120 (2)0.44183 (13)0.2949 (4)0.0425 (7)
O30.2076 (2)0.51490 (16)0.0768 (4)0.0569 (9)
H3A0.2756650.5079140.0376640.085*
H3B0.1644030.5279450.0168200.085*
O40.6080 (3)0.51358 (18)0.1664 (4)0.0669 (10)
H4A0.5565760.4824390.1759470.100*
H4B0.6488870.5142430.2693320.100*
C10.7433 (3)0.33200 (19)0.4147 (6)0.0397 (10)
H10.8204680.3238350.3706850.048*
C20.6019 (3)0.37902 (17)0.5602 (5)0.0250 (8)
H20.5561690.4084160.6368350.030*
C30.4399 (3)0.29276 (17)0.4447 (5)0.0202 (7)
C40.3365 (3)0.33452 (16)0.4213 (5)0.0191 (7)
C50.2242 (3)0.30049 (17)0.4023 (5)0.0201 (7)
H50.1533260.3272030.3880400.024*
C60.2179 (3)0.22760 (17)0.4045 (5)0.0200 (7)
C70.3211 (3)0.18645 (17)0.4314 (5)0.0238 (8)
H70.3153990.1371820.4349790.029*
C80.4325 (3)0.21940 (17)0.4530 (5)0.0236 (8)
H80.5026880.1924200.4731860.028*
C90.3357 (3)0.41449 (18)0.3958 (5)0.0235 (8)
C100.0777 (3)0.13384 (17)0.2793 (5)0.0232 (8)
H100.1346010.1052790.2216510.028*
C110.0833 (3)0.17696 (19)0.3772 (6)0.0327 (9)
H110.1652870.1824700.3992970.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0171 (3)0.0176 (3)0.0314 (3)0.0013 (2)0.0033 (2)0.0028 (2)
Cl10.0279 (5)0.0308 (5)0.0323 (5)0.0078 (4)0.0009 (4)0.0019 (4)
N10.0176 (15)0.0216 (16)0.046 (2)0.0010 (12)0.0022 (13)0.0047 (15)
N20.0224 (15)0.0307 (17)0.061 (2)0.0034 (14)0.0133 (15)0.0156 (17)
N30.0148 (14)0.0210 (15)0.0306 (17)0.0006 (12)0.0000 (12)0.0039 (13)
N40.0187 (14)0.0192 (15)0.0283 (17)0.0030 (12)0.0020 (12)0.0058 (13)
N50.0175 (14)0.0206 (16)0.0341 (18)0.0027 (12)0.0008 (12)0.0059 (13)
N60.0217 (15)0.0296 (17)0.051 (2)0.0037 (13)0.0095 (14)0.0146 (15)
O10.0268 (13)0.0210 (13)0.0357 (15)0.0069 (10)0.0015 (11)0.0002 (11)
O20.0278 (13)0.0366 (16)0.064 (2)0.0022 (12)0.0118 (13)0.0192 (14)
O30.0419 (16)0.097 (3)0.0317 (17)0.0306 (16)0.0004 (13)0.0035 (16)
O40.0548 (19)0.088 (3)0.058 (2)0.0243 (18)0.0078 (16)0.0058 (19)
C10.0186 (19)0.030 (2)0.071 (3)0.0011 (16)0.0105 (18)0.011 (2)
C20.0203 (17)0.0213 (19)0.033 (2)0.0029 (15)0.0039 (15)0.0049 (16)
C30.0170 (16)0.0236 (19)0.0195 (19)0.0027 (14)0.0023 (14)0.0011 (15)
C40.0222 (17)0.0191 (17)0.0159 (18)0.0011 (14)0.0009 (14)0.0009 (14)
C50.0182 (16)0.0195 (18)0.0227 (19)0.0004 (13)0.0015 (14)0.0026 (15)
C60.0185 (16)0.0224 (19)0.0191 (18)0.0044 (14)0.0003 (14)0.0030 (15)
C70.0265 (18)0.0156 (17)0.029 (2)0.0019 (15)0.0037 (15)0.0031 (15)
C80.0217 (17)0.0215 (19)0.027 (2)0.0037 (14)0.0038 (15)0.0028 (16)
C90.0186 (17)0.0239 (19)0.027 (2)0.0015 (15)0.0071 (15)0.0042 (16)
C100.0221 (18)0.0205 (19)0.027 (2)0.0000 (14)0.0025 (15)0.0055 (16)
C110.0201 (18)0.030 (2)0.049 (3)0.0021 (16)0.0081 (17)0.0112 (19)
Geometric parameters (Å, º) top
Mn1—O12.123 (2)O2—C91.230 (4)
Mn1—O32.175 (3)O3—H3A0.8198
Mn1—N5i2.235 (3)O3—H3B0.8197
Mn1—N1ii2.254 (3)O4—H4A0.8205
Mn1—Cl12.5637 (10)O4—H4B0.8205
Mn1—Cl1iii2.6225 (11)C1—H10.9300
N1—C21.318 (4)C2—H20.9300
N1—C11.353 (4)C3—C81.385 (5)
N2—C11.306 (4)C3—C41.387 (4)
N2—N31.365 (4)C4—C51.395 (4)
N3—C21.330 (4)C4—C91.516 (4)
N3—C31.431 (4)C5—C61.374 (4)
N4—C101.329 (4)C5—H50.9300
N4—N61.363 (4)C6—C71.381 (4)
N4—C61.425 (4)C7—C81.378 (4)
N5—C101.319 (4)C7—H70.9300
N5—C111.358 (4)C8—H80.9300
N6—C111.306 (4)C10—H100.9300
O1—C91.271 (4)C11—H110.9300
O1—Mn1—O391.36 (10)H4A—O4—H4B107.1
O1—Mn1—N5i174.33 (10)N2—C1—N1115.1 (3)
O3—Mn1—N5i83.33 (10)N2—C1—H1122.5
O1—Mn1—N1ii92.31 (9)N1—C1—H1122.5
O3—Mn1—N1ii97.21 (11)N1—C2—N3110.0 (3)
N5i—Mn1—N1ii86.41 (10)N1—C2—H2125.0
O1—Mn1—Cl191.50 (7)N3—C2—H2125.0
O3—Mn1—Cl192.61 (8)C8—C3—C4121.4 (3)
N5i—Mn1—Cl190.73 (7)C8—C3—N3116.7 (3)
N1ii—Mn1—Cl1169.37 (8)C4—C3—N3121.9 (3)
O1—Mn1—Cl1iii93.18 (7)C3—C4—C5118.1 (3)
O3—Mn1—Cl1iii173.44 (7)C3—C4—C9125.2 (3)
N5i—Mn1—Cl1iii92.28 (8)C5—C4—C9116.4 (3)
N1ii—Mn1—Cl1iii87.35 (8)C6—C5—C4120.2 (3)
Cl1—Mn1—Cl1iii82.53 (3)C6—C5—H5119.9
Mn1—Cl1—Mn1iii97.46 (3)C4—C5—H5119.9
C2—N1—C1103.0 (3)C5—C6—C7121.3 (3)
C2—N1—Mn1ii133.4 (2)C5—C6—N4119.6 (3)
C1—N1—Mn1ii123.5 (2)C7—C6—N4119.1 (3)
C1—N2—N3102.2 (3)C8—C7—C6119.1 (3)
C2—N3—N2109.7 (3)C8—C7—H7120.5
C2—N3—C3131.1 (3)C6—C7—H7120.5
N2—N3—C3119.1 (3)C7—C8—C3119.9 (3)
C10—N4—N6109.9 (2)C7—C8—H8120.1
C10—N4—C6127.8 (3)C3—C8—H8120.1
N6—N4—C6122.1 (3)O2—C9—O1126.4 (3)
C10—N5—C11102.8 (3)O2—C9—C4118.7 (3)
C10—N5—Mn1iv128.3 (2)O1—C9—C4114.8 (3)
C11—N5—Mn1iv128.9 (2)N5—C10—N4110.1 (3)
C11—N6—N4102.2 (3)N5—C10—H10125.0
C9—O1—Mn1127.0 (2)N4—C10—H10125.0
Mn1—O3—H3A132.2N6—C11—N5115.0 (3)
Mn1—O3—H3B118.2N6—C11—H11122.5
H3A—O3—H3B107.2N5—C11—H11122.5
C1—N2—N3—C20.6 (4)C10—N4—C6—C5142.6 (3)
C1—N2—N3—C3179.2 (3)N6—N4—C6—C533.5 (5)
C10—N4—N6—C110.3 (4)C10—N4—C6—C736.7 (5)
C6—N4—N6—C11177.0 (3)N6—N4—C6—C7147.3 (3)
N3—N2—C1—N10.4 (4)C5—C6—C7—C81.2 (5)
C2—N1—C1—N20.0 (5)N4—C6—C7—C8178.1 (3)
Mn1ii—N1—C1—N2177.1 (3)C6—C7—C8—C30.9 (5)
C1—N1—C2—N30.3 (4)C4—C3—C8—C72.2 (5)
Mn1ii—N1—C2—N3176.4 (2)N3—C3—C8—C7177.7 (3)
N2—N3—C2—N10.6 (4)Mn1—O1—C9—O240.4 (5)
C3—N3—C2—N1179.0 (3)Mn1—O1—C9—C4137.8 (2)
C2—N3—C3—C8137.1 (4)C3—C4—C9—O239.2 (5)
N2—N3—C3—C841.2 (4)C5—C4—C9—O2134.9 (3)
C2—N3—C3—C443.1 (5)C3—C4—C9—O1142.5 (3)
N2—N3—C3—C4138.6 (3)C5—C4—C9—O143.4 (4)
C8—C3—C4—C51.3 (5)C11—N5—C10—N40.4 (4)
N3—C3—C4—C5178.6 (3)Mn1iv—N5—C10—N4178.3 (2)
C8—C3—C4—C9175.3 (3)N6—N4—C10—N50.5 (4)
N3—C3—C4—C94.6 (5)C6—N4—C10—N5176.9 (3)
C3—C4—C5—C60.8 (5)N4—N6—C11—N50.1 (4)
C9—C4—C5—C6173.7 (3)C10—N5—C11—N60.2 (4)
C4—C5—C6—C72.1 (5)Mn1iv—N5—C11—N6178.1 (2)
C4—C5—C6—N4177.2 (3)
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x+1, y+1, z+1; (iii) x, y+1, z+1; (iv) x, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3A···O20.822.582.982 (4)111
O3—H3B···Cl1v0.822.393.208 (3)173
O3—H3B···N5i0.822.812.932 (4)90
O4—H4A···O20.821.982.732 (4)152
O4—H4B···O1ii0.822.132.917 (4)161
C1—H1···Cl1vi0.932.863.362 (4)116
C7—H7···O4vii0.932.583.422 (5)150
C10—H10···O1viii0.932.363.255 (4)160
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x+1, y+1, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x+1, y1/2, z+1/2; (viii) x, y+1/2, z1/2.
 

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