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In the title coordination polymer, [Mn(HIDC)(H2O)]n (HIDC2− is the 1H-imidazole-4,5-dicarboxyl­ate dianion, C5H2N2O4), each MnII atom is in an octahedral coordination by one N atom and four carboxyl­ate O atoms from three HIDC2− anions, and one water molecule. The MnII atoms are linked by HIDC2− anions into a layer structure. A three-dimensional coordination network is formed by O—H...N and O—H...O hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804033306/nc6009sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804033306/nc6009Isup2.hkl
Contains datablock I

CCDC reference: 262274

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.022
  • wR factor = 0.049
  • Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.18 Ratio
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 27.48 From the CIF: _reflns_number_total 1534 Count of symmetry unique reflns 885 Completeness (_total/calc) 173.33% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 649 Fraction of Friedel pairs measured 0.733 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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, 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: Please provide missing information.

Poly[aquamanganese(II)-µ3-1H-imidazole-4,5-dicarboxylato] top
Crystal data top
[Mn(C5H2N2O4)(H2O)]F(000) = 226
Mr = 227.04Dx = 2.089 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 3428 reflections
a = 7.0561 (14) Åθ = 3.0–27.5°
b = 7.5531 (15) ŵ = 1.82 mm1
c = 7.6261 (15) ÅT = 293 K
β = 117.36 (3)°Prism, colourless
V = 360.97 (16) Å30.32 × 0.24 × 0.11 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1534 independent reflections
Radiation source: fine-focus sealed tube1456 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 99
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 99
Tmin = 0.594, Tmax = 0.825l = 99
3525 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)] = 0.022H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.049 w = 1/[σ2(Fo2) + (0.0256P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max < 0.001
1534 reflectionsΔρmax = 0.26 e Å3
124 parametersΔρmin = 0.22 e Å3
4 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.013 (17)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.28813 (4)0.74557 (3)0.16233 (4)0.01539 (9)
N10.1831 (3)0.6125 (3)0.3638 (3)0.0191 (4)
N20.0594 (3)0.5519 (3)0.5732 (3)0.0215 (4)
O10.5815 (3)0.6474 (2)0.4159 (3)0.0231 (4)
O20.7245 (2)0.5010 (2)0.6994 (2)0.0193 (3)
O30.5465 (3)0.3925 (2)0.9622 (2)0.0297 (4)
O40.2724 (3)0.5204 (2)0.9794 (2)0.0204 (3)
O1W0.0375 (3)0.7794 (2)0.0537 (3)0.0305 (5)
C10.0107 (4)0.5991 (3)0.3880 (4)0.0226 (5)
C20.5667 (3)0.5713 (3)0.5535 (3)0.0160 (4)
C30.3512 (3)0.5645 (3)0.5426 (3)0.0154 (4)
C40.2763 (3)0.5269 (3)0.6752 (3)0.0176 (5)
C50.3747 (4)0.4762 (3)0.8882 (3)0.0179 (5)
H10.12720.61960.28920.027*
H20.02970.53940.62020.026*
H30.133 (4)0.839 (4)0.042 (5)0.046*
H40.098 (4)0.688 (3)0.122 (4)0.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.01473 (13)0.01772 (14)0.01484 (13)0.00036 (16)0.00778 (10)0.00005 (17)
N10.0140 (9)0.0256 (10)0.0175 (9)0.0000 (8)0.0071 (8)0.0016 (8)
N20.0143 (9)0.0292 (10)0.0245 (10)0.0027 (8)0.0119 (8)0.0040 (9)
O10.0155 (8)0.0320 (9)0.0245 (8)0.0004 (7)0.0115 (7)0.0065 (7)
O20.0125 (7)0.0224 (8)0.0206 (8)0.0022 (6)0.0057 (6)0.0063 (7)
O30.0310 (9)0.0408 (10)0.0200 (9)0.0167 (8)0.0142 (8)0.0043 (8)
O40.0240 (8)0.0212 (8)0.0242 (8)0.0009 (7)0.0181 (7)0.0026 (7)
O1W0.0209 (8)0.0260 (12)0.0340 (9)0.0064 (8)0.0037 (7)0.0092 (8)
C10.0141 (10)0.0291 (13)0.0239 (12)0.0027 (10)0.0081 (9)0.0052 (10)
C20.0156 (10)0.0159 (10)0.0176 (10)0.0007 (9)0.0085 (9)0.0021 (9)
C30.0133 (10)0.0164 (10)0.0158 (10)0.0013 (9)0.0060 (8)0.0002 (9)
C40.0149 (10)0.0189 (11)0.0211 (11)0.0017 (9)0.0101 (9)0.0003 (9)
C50.0201 (10)0.0165 (11)0.0191 (10)0.0015 (9)0.0108 (9)0.0022 (9)
Geometric parameters (Å, º) top
Mn1—N12.228 (2)N2—C11.340 (3)
Mn1—O12.2125 (18)N2—C41.374 (3)
Mn1—O2i2.2197 (16)N2—H20.8600
Mn1—O3i2.1246 (18)O2—Mn1iii2.2197 (16)
Mn1—O4ii2.1700 (16)O3—Mn1iii2.1246 (18)
Mn1—O1W2.1399 (18)O4—Mn1iv2.1700 (16)
O1—C21.242 (3)O1W—H30.85 (3)
O2—C21.273 (3)O1W—H40.85 (3)
O3—C51.248 (3)C1—H10.9300
O4—C51.256 (3)C2—C31.485 (3)
N1—C11.315 (3)C3—C41.370 (3)
N1—C31.382 (3)C4—C51.493 (3)
O1—Mn1—N173.76 (7)O1—C2—O2123.5 (2)
O1—Mn1—O2i95.83 (7)O1—C2—C3116.72 (19)
O2i—Mn1—N188.03 (7)O2—C2—C3119.75 (19)
O3i—Mn1—N1165.64 (7)O3—C5—O4124.7 (2)
O3i—Mn1—O194.61 (7)O3—C5—C4119.4 (2)
O3i—Mn1—O2i84.76 (7)O4—C5—C4115.8 (2)
O3i—Mn1—O4ii89.90 (7)C1—N1—Mn1138.91 (16)
O3i—Mn1—O1W102.08 (8)C1—N1—C3105.7 (2)
O4ii—Mn1—N198.91 (7)C1—N2—C4108.3 (2)
O4ii—Mn1—O192.88 (7)C1—N2—H2125.9
O4ii—Mn1—O2i170.11 (6)C2—O1—Mn1119.05 (14)
O1W—Mn1—N190.29 (8)C2—O2—Mn1iii124.61 (14)
O1W—Mn1—O1162.79 (7)C3—N1—Mn1113.05 (15)
O1W—Mn1—O2i89.92 (6)C3—C4—N2105.10 (19)
O1W—Mn1—O4ii83.05 (7)C3—C4—C5135.41 (19)
Mn1—O1W—H3127 (2)C4—N2—H2125.9
Mn1—O1W—H4116 (2)C4—C3—N1109.61 (19)
N1—C1—N2111.3 (2)C4—C3—C2134.31 (19)
N1—C1—H1124.4C5—O3—Mn1iii132.91 (16)
N1—C3—C2116.03 (19)C5—O4—Mn1iv133.77 (14)
N2—C1—H1124.4H3—O1W—H4107 (2)
N2—C4—C5119.4 (2)
Mn1—N1—C1—N2158.03 (19)O2i—Mn1—O1—C284.34 (18)
Mn1—N1—C3—C213.2 (2)O2—C2—C3—N1167.9 (2)
Mn1—N1—C3—C4164.48 (15)O2—C2—C3—C415.2 (4)
Mn1—O1—C2—O2175.53 (16)O3i—Mn1—N1—C1130.7 (3)
Mn1—O1—C2—C34.5 (3)O3i—Mn1—N1—C328.7 (4)
Mn1iii—O2—C2—O1140.18 (18)O3i—Mn1—O1—C2169.52 (17)
Mn1iii—O2—C2—C339.8 (3)O4ii—Mn1—N1—C1102.0 (3)
Mn1iii—O3—C5—O4161.83 (17)O4ii—Mn1—N1—C398.55 (16)
Mn1iii—O3—C5—C416.9 (3)O4ii—Mn1—O1—C2100.34 (18)
Mn1iv—O4—C5—O386.1 (3)O1W—Mn1—N1—C119.0 (3)
Mn1iv—O4—C5—C495.1 (2)O1W—Mn1—N1—C3178.44 (16)
N1—Mn1—O1—C21.90 (16)O1W—Mn1—O1—C224.6 (4)
N1—C3—C4—N20.4 (3)C1—N1—C3—C2179.26 (19)
N1—C3—C4—C5177.0 (2)C1—N1—C3—C41.6 (3)
N2—C4—C5—O3153.9 (2)C1—N2—C4—C31.1 (3)
N2—C4—C5—O424.9 (3)C1—N2—C4—C5178.9 (2)
O1—Mn1—N1—C1167.5 (3)C2—C3—C4—N2177.4 (2)
O1—Mn1—N1—C38.13 (15)C2—C3—C4—C50.0 (5)
O1—C2—C3—N112.1 (3)C3—N1—C1—N22.3 (3)
O1—C2—C3—C4164.8 (3)C3—C4—C5—O329.0 (4)
O2i—Mn1—N1—C170.9 (2)C3—C4—C5—O4152.2 (3)
O2i—Mn1—N1—C388.53 (16)C4—N2—C1—N12.2 (3)
Symmetry codes: (i) x+1, y+1/2, z+1; (ii) x, y, z1; (iii) x+1, y1/2, z+1; (iv) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O1v0.862.593.101 (3)119
N2—H2···O2v0.862.102.958 (3)173
O1W—H4···O2vi0.85 (3)1.96 (3)2.808 (2)171 (3)
O1W—H3···O4vii0.85 (3)1.87 (3)2.692 (2)162 (3)
Symmetry codes: (v) x1, y, z; (vi) x1, y, z1; (vii) x, y+1/2, z+1.
 

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