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The title complex, [Mn(C2O4)(C3H7NO)2]n, forms extended one-dimensional chains with oxalate dianions bridging MnII atoms in a bis-bidentate mode. The unique MnII atom lies on a crystallographic twofold axis and is in a distorted octa­hedral coordination environment. There is a single weak intra­molecular C—H...O hydrogen-bond inter­action [H...O = 2.38 Å].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051609/lh2261sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051609/lh2261Isup2.hkl
Contains datablock I

CCDC reference: 633917

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.026
  • wR factor = 0.076
  • Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C1_b ... 1.56 Ang.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEXII (Bruker, 2003); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL (Bruker, 2001) and DIAMOND (Brandenburg & Berndt, 1999).

catena-Poly[[bis(N,N'-dimethylformamide)manganese(II)]-di-µ2-oxalato] top
Crystal data top
[Mn(C2O4)(C3H7NO)2]F(000) = 596
Mr = 289.16Dx = 1.567 Mg m3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 2764 reflections
a = 15.324 (7) Åθ = 2.7–26.5°
b = 7.936 (4) ŵ = 1.10 mm1
c = 10.079 (5) ÅT = 293 K
V = 1225.7 (10) Å3Block, pink
Z = 40.24 × 0.23 × 0.22 mm
Data collection top
Bruker APEX-II
diffractometer
1455 independent reflections
Radiation source: fine-focus sealed tube1137 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
φ and ω scansθmax = 27.8°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2015
Tmin = 0.777, Tmax = 0.786k = 1010
7513 measured reflectionsl = 1312
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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.077H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0375P)2 + 0.3835P]
where P = (Fo2 + 2Fc2)/3
1455 reflections(Δ/σ)max = 0.009
80 parametersΔρmax = 0.28 e Å3
0 restraintsΔρmin = 0.19 e Å3
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.50000.16395 (4)0.75000.03401 (13)
O10.42794 (8)0.14968 (16)0.93648 (13)0.0465 (3)
O20.42793 (8)0.01951 (17)1.13276 (12)0.0448 (3)
O30.40853 (8)0.36723 (16)0.69978 (14)0.0462 (3)
N10.33651 (10)0.60038 (19)0.76783 (14)0.0404 (4)
C10.45821 (10)0.0493 (2)1.02048 (16)0.0343 (4)
C20.39242 (12)0.4783 (2)0.78386 (18)0.0437 (4)
H20.42250.47370.86390.052*
C30.32177 (16)0.7285 (3)0.8678 (2)0.0636 (6)
H3A0.36000.70930.94170.095*
H3B0.26220.72340.89720.095*
H3C0.33330.83760.83060.095*
C40.28808 (13)0.6184 (3)0.6446 (2)0.0534 (5)
H4A0.31120.71140.59480.080*
H4B0.22770.63900.66410.080*
H4C0.29330.51690.59340.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0342 (2)0.0384 (2)0.0294 (2)0.0000.00156 (14)0.000
O10.0458 (7)0.0551 (8)0.0387 (7)0.0178 (6)0.0096 (5)0.0106 (6)
O20.0420 (7)0.0560 (8)0.0362 (7)0.0132 (6)0.0113 (5)0.0085 (6)
O30.0468 (7)0.0479 (7)0.0441 (7)0.0108 (6)0.0066 (6)0.0042 (6)
N10.0410 (8)0.0413 (8)0.0389 (9)0.0038 (6)0.0015 (6)0.0029 (6)
C10.0322 (8)0.0375 (8)0.0331 (8)0.0013 (7)0.0028 (7)0.0007 (7)
C20.0424 (9)0.0507 (11)0.0379 (9)0.0033 (8)0.0039 (7)0.0036 (8)
C30.0828 (16)0.0577 (13)0.0504 (13)0.0151 (12)0.0074 (11)0.0065 (10)
C40.0495 (11)0.0565 (12)0.0542 (12)0.0093 (9)0.0106 (9)0.0056 (10)
Geometric parameters (Å, º) top
Mn1—O2i2.1762 (14)N1—C31.449 (3)
Mn1—O2ii2.1762 (13)N1—C41.454 (2)
Mn1—O1iii2.1828 (15)C1—C1ii1.556 (3)
Mn1—O12.1828 (15)C2—H20.9300
Mn1—O3iii2.1962 (14)C3—H3A0.9600
Mn1—O32.1962 (14)C3—H3B0.9600
O1—C11.252 (2)C3—H3C0.9600
O2—C11.2457 (19)C4—H4A0.9600
O2—Mn1ii2.1762 (14)C4—H4B0.9600
O3—C21.248 (2)C4—H4C0.9600
N1—C21.303 (2)
O2i—Mn1—O2ii96.02 (8)C3—N1—C4116.43 (17)
O2i—Mn1—O1iii75.79 (5)O2—C1—O1126.65 (16)
O2ii—Mn1—O1iii100.14 (5)O2—C1—C1ii116.90 (17)
O2i—Mn1—O1100.14 (6)O1—C1—C1ii116.45 (17)
O2ii—Mn1—O175.79 (5)O3—C2—N1124.82 (18)
O1iii—Mn1—O1174.05 (7)O3—C2—H2117.6
O2i—Mn1—O3iii160.13 (5)N1—C2—H2117.6
O2ii—Mn1—O3iii92.43 (6)N1—C3—H3A109.5
O1iii—Mn1—O3iii85.05 (5)N1—C3—H3B109.5
O1—Mn1—O3iii99.35 (6)H3A—C3—H3B109.5
O2i—Mn1—O392.43 (6)N1—C3—H3C109.5
O2ii—Mn1—O3160.13 (5)H3A—C3—H3C109.5
O1iii—Mn1—O399.35 (6)H3B—C3—H3C109.5
O1—Mn1—O385.05 (5)N1—C4—H4A109.5
O3iii—Mn1—O385.46 (8)N1—C4—H4B109.5
C1—O1—Mn1115.33 (11)H4A—C4—H4B109.5
C1—O2—Mn1ii115.53 (11)N1—C4—H4C109.5
C2—O3—Mn1119.26 (12)H4A—C4—H4C109.5
C2—N1—C3122.54 (17)H4B—C4—H4C109.5
C2—N1—C4120.98 (16)
O2i—Mn1—O1—C193.48 (14)O3iii—Mn1—O3—C254.03 (13)
O2ii—Mn1—O1—C10.22 (12)Mn1ii—O2—C1—O1179.87 (15)
O3iii—Mn1—O1—C190.37 (14)Mn1ii—O2—C1—C1ii0.7 (2)
O3—Mn1—O1—C1174.93 (13)Mn1—O1—C1—O2179.49 (14)
O2i—Mn1—O3—C2145.76 (14)Mn1—O1—C1—C1ii0.0 (2)
O2ii—Mn1—O3—C230.5 (2)Mn1—O3—C2—N1176.71 (14)
O1iii—Mn1—O3—C2138.24 (14)C3—N1—C2—O3178.55 (19)
O1—Mn1—O3—C245.79 (15)C4—N1—C2—O31.3 (3)
Symmetry codes: (i) x, y, z1/2; (ii) x+1, y, z+2; (iii) x+1, y, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C4—H4C···O30.962.382.773 (2)104
 

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