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The title compound, {[Co(C2O4)(C3H10N2)]·H2O}n, contains polymeric chains of cis-CoN2O4 octa­hedra bridged by oxalate dianions. A network of O—H...O and N—H...O hydrogen bonds completes the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009816/ng2226sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009816/ng2226Isup2.hkl
Contains datablock I

CCDC reference: 643067

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • Disorder in main residue
  • R factor = 0.030
  • wR factor = 0.073
  • Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT301_ALERT_3_C Main Residue Disorder ......................... 14.00 Perc. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.55 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2B ... ? PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 26.30 Deg. C3 -N1 -C3A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 30.50 Deg. C4A -N2 -C4 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 29.50 Deg. C4 -C5 -C4A 1.555 1.555 1.555
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 9 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

catena-Poly[[[(propane-1,2-diamine-κ2N,N')cobalt(II)]-µ-oxalato- κ2O1,O2:κ2O1',O2'] monohydrate] top
Crystal data top
[Co(C2O4)(C3H10N2)]·H2OF(000) = 492
Mr = 239.10Dx = 1.762 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2622 reflections
a = 10.8719 (7) Åθ = 3.0–29.9°
b = 8.9560 (6) ŵ = 1.90 mm1
c = 9.2620 (6) ÅT = 293 K
β = 92.100 (1)°Rod, pink
V = 901.22 (10) Å30.42 × 0.10 × 0.08 mm
Z = 4
Data collection top
Bruker SMART1000 CCD
diffractometer
2612 independent reflections
Radiation source: fine-focus sealed tube1867 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
ω scansθmax = 30.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 1511
Tmin = 0.503, Tmax = 0.863k = 1212
7827 measured reflectionsl = 1213
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)] = 0.030Hydrogen site location: difmap (O-H) and geom (others)
wR(F2) = 0.073H atoms treated by a mixture of independent and constrained refinement
S = 0.97 w = 1/[σ2(Fo2) + (0.0362P)2]
where P = (Fo2 + 2Fc2)/3
2612 reflections(Δ/σ)max < 0.001
143 parametersΔρmax = 0.40 e Å3
7 restraintsΔρmin = 0.32 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*/UeqOcc. (<1)
Co10.25854 (2)0.41591 (3)0.39472 (3)0.02505 (9)
C10.20154 (18)0.2986 (2)0.1127 (2)0.0249 (4)
C20.31753 (17)0.2132 (2)0.1705 (2)0.0238 (4)
O10.16249 (13)0.40009 (15)0.19196 (14)0.0316 (3)
O20.36302 (12)0.25383 (16)0.28953 (14)0.0315 (3)
O30.15732 (13)0.26104 (16)0.00851 (15)0.0314 (3)
O40.35731 (12)0.11177 (15)0.09149 (14)0.0304 (3)
N10.14223 (16)0.58334 (19)0.48036 (19)0.0339 (4)
H1A0.06930.57490.44200.041*
H1B0.13760.57110.57210.041*
N20.36529 (16)0.60725 (18)0.34644 (19)0.0318 (4)
H2A0.44260.58770.35660.038*
H2B0.34980.63620.25910.038*
C30.1911 (4)0.7339 (5)0.4506 (8)0.0394 (14)0.524 (8)
H3A0.16500.80360.52350.047*0.524 (8)
H3B0.15990.76840.35700.047*0.524 (8)
C40.3288 (4)0.7260 (4)0.4522 (6)0.0333 (12)0.524 (8)
H40.35900.69720.54920.040*0.524 (8)
C3A0.2257 (6)0.7127 (6)0.5091 (6)0.0349 (14)0.476 (8)
H31A0.17790.79940.53530.042*0.476 (8)
H32A0.28260.68960.58920.042*0.476 (8)
C4A0.2955 (5)0.7460 (5)0.3777 (6)0.0329 (13)0.476 (8)
H4A0.23930.77170.29640.040*0.476 (8)
C50.3846 (2)0.8777 (3)0.4139 (3)0.0549 (7)
H5A0.47270.87000.41660.082*0.524 (8)
H5B0.36000.95120.48250.082*0.524 (8)
H5C0.35580.90660.31880.082*0.524 (8)
H5D0.46810.84350.41050.082*0.476 (8)
H5E0.36950.91460.50900.082*0.476 (8)
H5F0.37110.95620.34470.082*0.476 (8)
O50.06267 (17)0.5400 (3)0.22672 (19)0.0601 (6)
H510.005 (2)0.485 (3)0.201 (3)0.072*
H520.088 (2)0.595 (3)0.157 (2)0.072*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.02927 (15)0.02372 (13)0.02209 (13)0.00186 (11)0.00006 (9)0.00020 (12)
C10.0273 (10)0.0241 (10)0.0232 (9)0.0014 (7)0.0000 (8)0.0025 (7)
C20.0238 (10)0.0246 (9)0.0230 (9)0.0017 (7)0.0008 (7)0.0030 (7)
O10.0347 (8)0.0336 (8)0.0263 (7)0.0120 (6)0.0029 (6)0.0050 (6)
O20.0333 (8)0.0341 (8)0.0267 (7)0.0064 (6)0.0066 (6)0.0050 (6)
O30.0347 (8)0.0342 (8)0.0249 (7)0.0103 (6)0.0065 (6)0.0023 (6)
O40.0320 (8)0.0321 (8)0.0267 (7)0.0096 (6)0.0027 (6)0.0049 (6)
N10.0300 (9)0.0361 (10)0.0360 (9)0.0036 (8)0.0064 (7)0.0023 (8)
N20.0308 (9)0.0285 (10)0.0363 (9)0.0001 (7)0.0037 (7)0.0035 (7)
C30.044 (3)0.029 (2)0.046 (4)0.005 (2)0.006 (2)0.003 (2)
C40.043 (3)0.024 (2)0.033 (3)0.0038 (17)0.005 (2)0.0038 (18)
C3A0.045 (4)0.023 (3)0.037 (3)0.003 (2)0.003 (2)0.007 (2)
C4A0.042 (3)0.025 (2)0.032 (3)0.0010 (18)0.002 (2)0.004 (2)
C50.0583 (17)0.0273 (12)0.080 (2)0.0110 (11)0.0118 (15)0.0040 (12)
O50.0560 (13)0.0835 (15)0.0412 (10)0.0370 (10)0.0096 (9)0.0151 (10)
Geometric parameters (Å, º) top
Co1—O12.1199 (13)N2—H2B0.8600
Co1—O22.1042 (14)C3—C41.498 (6)
Co1—O3i2.1443 (14)C3—H3A0.9700
Co1—O4i2.0958 (13)C3—H3B0.9700
Co1—N12.1331 (17)C4—C51.534 (4)
Co1—N22.1264 (16)C4—H40.9800
C1—O31.251 (2)C3A—C4A1.488 (6)
C1—O11.252 (2)C3A—H31A0.9700
C1—C21.554 (3)C3A—H32A0.9700
C2—O21.246 (2)C4A—C51.554 (5)
C2—O41.253 (2)C4A—H4A0.9800
O3—Co1ii2.1443 (14)C5—H5A0.9600
O4—Co1ii2.0958 (13)C5—H5B0.9600
N1—C31.479 (5)C5—H5C0.9600
N1—C3A1.490 (5)C5—H5D0.9600
N1—H1A0.8600C5—H5E0.9600
N1—H1B0.8600C5—H5F0.9600
N2—C4A1.490 (5)O5—H510.84 (2)
N2—C41.509 (4)O5—H520.85 (2)
N2—H2A0.8600
O4i—Co1—O293.04 (5)N1—C3—H3A109.9
O4i—Co1—O1169.27 (5)C4—C3—H3A109.9
O2—Co1—O178.49 (5)N1—C3—H3B109.9
O4i—Co1—N290.69 (6)C4—C3—H3B109.9
O2—Co1—N298.66 (6)H3A—C3—H3B108.3
O1—Co1—N297.04 (6)C3—C4—N2108.2 (4)
O4i—Co1—N192.96 (6)C3—C4—C5111.0 (4)
O2—Co1—N1174.00 (6)N2—C4—C5111.0 (3)
O1—Co1—N195.56 (6)C3—C4—H4108.8
N2—Co1—N181.22 (7)N2—C4—H4108.8
O4i—Co1—O3i78.67 (5)C5—C4—H4108.8
O2—Co1—O3i88.72 (6)C4A—C3A—N1109.6 (4)
O1—Co1—O3i94.43 (5)C4A—C3A—H31A109.8
N2—Co1—O3i167.40 (6)N1—C3A—H31A109.8
N1—Co1—O3i92.51 (6)C4A—C3A—H32A109.8
O3—C1—O1126.45 (18)N1—C3A—H32A109.8
O3—C1—C2117.21 (16)H31A—C3A—H32A108.2
O1—C1—C2116.34 (16)C3A—C4A—N2105.7 (4)
O2—C2—O4126.46 (17)C3A—C4A—C5107.9 (4)
O2—C2—C1116.87 (16)N2—C4A—C5110.9 (3)
O4—C2—C1116.66 (15)C3A—C4A—H4A110.7
C1—O1—Co1113.67 (12)N2—C4A—H4A110.7
C2—O2—Co1114.07 (12)C5—C4A—H4A110.7
C1—O3—Co1ii112.82 (12)C4—C5—C4A29.5 (2)
C2—O4—Co1ii114.64 (11)C4—C5—H5A109.5
C3—N1—C3A26.3 (2)C4A—C5—H5A124.4
C3—N1—Co1110.5 (2)C4—C5—H5B109.5
C3A—N1—Co1104.3 (3)C4A—C5—H5B118.5
C3—N1—H1A109.6H5A—C5—H5B109.5
Co1—N1—H1A109.6C4—C5—H5C109.5
C3—N1—H1B109.6H5A—C5—H5C109.5
Co1—N1—H1B109.6H5B—C5—H5C109.5
H1A—N1—H1B108.1C4A—C5—H5D109.5
C4A—N2—C430.5 (2)H5C—C5—H5D109.4
C4A—N2—Co1110.2 (2)C4A—C5—H5E109.5
C4—N2—Co1105.85 (18)H5A—C5—H5E101.8
C4—N2—H2A110.6H5D—C5—H5E109.5
Co1—N2—H2A110.6C4A—C5—H5F109.5
C4—N2—H2B110.6H5A—C5—H5F101.4
Co1—N2—H2B110.6H5D—C5—H5F109.5
H2A—N2—H2B108.7H5E—C5—H5F109.5
N1—C3—C4108.7 (4)H51—O5—H52111 (2)
O3—C1—C2—O2178.14 (17)O2—Co1—N2—C4A166.2 (3)
O1—C1—C2—O21.0 (3)O1—Co1—N2—C4A86.8 (3)
O3—C1—C2—O40.6 (3)N1—Co1—N2—C4A7.8 (3)
O1—C1—C2—O4179.79 (17)O3i—Co1—N2—C4A68.5 (4)
O3—C1—O1—Co1176.14 (16)O4i—Co1—N2—C468.9 (2)
C2—C1—O1—Co14.8 (2)O2—Co1—N2—C4162.1 (2)
O4i—Co1—O1—C132.2 (4)O1—Co1—N2—C4118.5 (2)
O2—Co1—O1—C16.09 (14)N1—Co1—N2—C424.0 (2)
N2—Co1—O1—C1103.54 (14)O3i—Co1—N2—C436.8 (4)
N1—Co1—O1—C1174.66 (14)C3A—N1—C3—C448.3 (6)
O3i—Co1—O1—C181.70 (14)Co1—N1—C3—C432.6 (6)
O4—C2—O2—Co1175.08 (16)N1—C3—C4—N254.9 (6)
C1—C2—O2—Co16.3 (2)N1—C3—C4—C5177.0 (3)
O4i—Co1—O2—C2166.67 (13)C4A—N2—C4—C354.0 (5)
O1—Co1—O2—C26.69 (13)Co1—N2—C4—C349.1 (5)
N2—Co1—O2—C2102.17 (14)C4A—N2—C4—C568.2 (5)
O3i—Co1—O2—C288.09 (14)Co1—N2—C4—C5171.2 (3)
O1—C1—O3—Co1ii178.74 (16)C3—N1—C3A—C4A56.2 (7)
C2—C1—O3—Co1ii0.3 (2)Co1—N1—C3A—C4A51.1 (5)
O2—C2—O4—Co1ii177.38 (16)N1—C3A—C4A—N259.3 (6)
C1—C2—O4—Co1ii1.3 (2)N1—C3A—C4A—C5178.1 (3)
O4i—Co1—N1—C394.6 (3)C4—N2—C4A—C3A50.4 (5)
O1—Co1—N1—C391.9 (3)Co1—N2—C4A—C3A36.6 (5)
N2—Co1—N1—C34.4 (3)C4—N2—C4A—C566.3 (5)
O3i—Co1—N1—C3173.4 (3)Co1—N2—C4A—C5153.3 (3)
O4i—Co1—N1—C3A67.8 (3)C3—C4—C5—C4A54.4 (6)
O1—Co1—N1—C3A118.7 (3)N2—C4—C5—C4A66.1 (5)
N2—Co1—N1—C3A22.5 (3)C3A—C4A—C5—C447.6 (5)
O3i—Co1—N1—C3A146.6 (3)N2—C4A—C5—C467.7 (5)
O4i—Co1—N2—C4A100.7 (3)
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x, y+1/2, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···O50.862.433.201 (3)149
N1—H1B···O5iii0.862.293.082 (3)154
N2—H2A···O4iv0.862.223.050 (2)162
O5—H52···O3v0.85 (2)2.01 (2)2.858 (2)174 (2)
O5—H51···O10.84 (2)1.98 (2)2.779 (2)159 (3)
Symmetry codes: (iii) x, y+1, z+1; (iv) x+1, y+1/2, z+1/2; (v) x, y+1, z.
 

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