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In the complex cation, the CoII atom, located on an inverse centre, is coordinated by two isonicotinamide and four water mol­ecules in a distorted O4N2 octa­hedral geometry. The fumarate anion is located on another inverse centre and is linked to neighbouring complex cations via O—H...O and O—H...N hydrogen bonds and weak C—H...O hydrogen bonds. In the crystal, the complex cations are further linked by O—H...O, N—H...O an weak C—H...O hydrogen bonds, forming a three-dimensional supra­molecular architectecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205698901800107X/xu5915sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205698901800107X/xu5915Isup2.hkl
Contains datablock I

CCDC reference: 1561543

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.032
  • wR factor = 0.077
  • Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 Note PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 23 Report PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 11 Note
Alert level G PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 6 Report PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co1 --O3 . 5.3 s.u. PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 2 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 6 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: WinGX (Farrugia, 2012) and PLATON (Spek, 2009).

Tetraaquabis(isonicotinamide-κN1)cobalt(II) fumarate top
Crystal data top
[Co(C6H6N2O)2(H2O)4](C4H2O4)F(000) = 506
Mr = 489.30Dx = 1.604 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.6914 (10) ÅCell parameters from 9553 reflections
b = 10.0106 (11) Åθ = 3.1–28.3°
c = 11.3811 (12) ŵ = 0.91 mm1
β = 113.416 (3)°T = 296 K
V = 1013.22 (19) Å3Block, orange
Z = 20.25 × 0.19 × 0.16 mm
Data collection top
Bruker APEXII CCD
diffractometer
1830 reflections with I > 2σ(I)
φ and ω scansRint = 0.032
Absorption correction: analytical
(X-RED32; Stoe & Cie, 2002)
θmax = 26.0°, θmin = 3.1°
Tmin = 0.394, Tmax = 0.746h = 1111
19963 measured reflectionsk = 1212
1962 independent reflectionsl = 1413
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.032H-atom parameters constrained
wR(F2) = 0.077 w = 1/[σ2(Fo2) + (0.0211P)2 + 1.1735P]
where P = (Fo2 + 2Fc2)/3
S = 1.14(Δ/σ)max < 0.001
1962 reflectionsΔρmax = 0.35 e Å3
144 parametersΔρmin = 0.35 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
Co10.5000000.5000000.5000000.01658 (12)
O30.60307 (15)0.65750 (13)0.62150 (13)0.0237 (3)
H3A0.6964040.6602640.6350170.035*
H3B0.5945750.6468600.6929160.035*
O20.39661 (15)0.64187 (13)0.35319 (13)0.0240 (3)
H2A0.3689230.6041650.2798360.036*
H2B0.4589530.7044450.3582000.036*
O40.55105 (17)0.63859 (14)0.83392 (14)0.0283 (3)
O10.09235 (17)0.70328 (16)0.68073 (17)0.0365 (4)
O50.72605 (18)0.48025 (16)0.88934 (16)0.0356 (4)
N10.31337 (18)0.52596 (16)0.55744 (16)0.0208 (3)
C70.6189 (2)0.54056 (19)0.90123 (18)0.0221 (4)
C30.1007 (2)0.5713 (2)0.66124 (18)0.0216 (4)
C80.5656 (2)0.48648 (19)0.99864 (19)0.0239 (4)
H80.6298710.4299511.0614280.029*
N20.0347 (3)0.5112 (2)0.7922 (2)0.0491 (6)
H2C0.1021550.5235210.8224130.059*
H2D0.0208260.4409360.8128610.059*
C40.1453 (2)0.6727 (2)0.6015 (2)0.0268 (4)
H40.1039780.7576650.5945490.032*
C20.1627 (2)0.4464 (2)0.6655 (2)0.0297 (5)
H20.1344410.3752480.7035640.036*
C60.0163 (2)0.6003 (2)0.7141 (2)0.0279 (4)
C50.2516 (2)0.64642 (19)0.5523 (2)0.0263 (4)
H50.2817570.7158920.5136270.032*
C10.2671 (2)0.4283 (2)0.6126 (2)0.0275 (4)
H10.3073960.3433820.6156910.033*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.01724 (19)0.01624 (19)0.0214 (2)0.00028 (12)0.01310 (14)0.00056 (13)
O30.0239 (7)0.0251 (7)0.0276 (7)0.0036 (6)0.0162 (6)0.0033 (6)
O20.0259 (7)0.0220 (7)0.0258 (7)0.0015 (5)0.0121 (6)0.0031 (5)
O40.0421 (8)0.0219 (7)0.0319 (7)0.0059 (6)0.0264 (7)0.0046 (6)
O10.0332 (8)0.0303 (8)0.0602 (11)0.0001 (7)0.0334 (8)0.0075 (7)
O50.0354 (8)0.0430 (9)0.0409 (9)0.0129 (7)0.0284 (7)0.0091 (7)
N10.0207 (8)0.0199 (8)0.0274 (8)0.0003 (6)0.0154 (7)0.0003 (6)
C70.0262 (9)0.0217 (9)0.0234 (9)0.0018 (8)0.0151 (8)0.0023 (8)
C30.0178 (9)0.0268 (10)0.0247 (9)0.0017 (7)0.0134 (7)0.0023 (8)
C80.0282 (10)0.0240 (10)0.0243 (10)0.0033 (8)0.0155 (8)0.0037 (7)
N20.0411 (12)0.0675 (15)0.0591 (14)0.0163 (11)0.0416 (11)0.0225 (11)
C40.0285 (10)0.0182 (9)0.0425 (12)0.0012 (8)0.0234 (9)0.0016 (8)
C20.0303 (10)0.0270 (10)0.0428 (12)0.0024 (9)0.0261 (10)0.0110 (9)
C60.0208 (9)0.0359 (12)0.0330 (11)0.0056 (9)0.0170 (8)0.0089 (9)
C50.0300 (10)0.0191 (9)0.0397 (11)0.0005 (8)0.0245 (9)0.0032 (8)
C10.0274 (10)0.0204 (10)0.0432 (12)0.0039 (8)0.0229 (9)0.0058 (8)
Geometric parameters (Å, º) top
Co1—O3i2.0731 (13)C7—C81.498 (3)
Co1—O32.0731 (13)C3—C21.380 (3)
Co1—O2i2.1171 (13)C3—C41.383 (3)
Co1—O22.1171 (13)C3—C61.509 (3)
Co1—N12.1694 (16)C8—C8ii1.313 (4)
Co1—N1i2.1694 (16)C8—H80.9300
O3—H3A0.8556N2—C61.320 (3)
O3—H3B0.8555N2—H2C0.8600
O2—H2A0.8564N2—H2D0.8600
O2—H2B0.8564C4—C51.380 (3)
O4—C71.258 (2)C4—H40.9300
O1—C61.236 (3)C2—C11.379 (3)
O5—C71.254 (2)C2—H20.9300
N1—C11.332 (3)C5—H50.9300
N1—C51.337 (2)C1—H10.9300
O3i—Co1—O3180.0O4—C7—C8118.86 (17)
O3i—Co1—O2i88.15 (6)C2—C3—C4117.75 (17)
O3—Co1—O2i91.85 (6)C2—C3—C6123.14 (18)
O3i—Co1—O291.85 (6)C4—C3—C6119.07 (18)
O3—Co1—O288.15 (6)C8ii—C8—C7124.4 (2)
O2i—Co1—O2180.0C8ii—C8—H8117.8
O3i—Co1—N193.08 (6)C7—C8—H8117.8
O3—Co1—N186.92 (6)C6—N2—H2C120.0
O2i—Co1—N191.85 (6)C6—N2—H2D120.0
O2—Co1—N188.15 (6)H2C—N2—H2D120.0
O3i—Co1—N1i86.92 (6)C5—C4—C3119.29 (18)
O3—Co1—N1i93.08 (6)C5—C4—H4120.4
O2i—Co1—N1i88.14 (6)C3—C4—H4120.4
O2—Co1—N1i91.85 (6)C1—C2—C3119.26 (18)
N1—Co1—N1i180.0C1—C2—H2120.4
Co1—O3—H3A109.8C3—C2—H2120.4
Co1—O3—H3B109.6O1—C6—N2123.2 (2)
H3A—O3—H3B109.1O1—C6—C3119.28 (19)
Co1—O2—H2A109.9N2—C6—C3117.5 (2)
Co1—O2—H2B109.8N1—C5—C4123.21 (18)
H2A—O2—H2B109.1N1—C5—H5118.4
C1—N1—C5117.00 (16)C4—C5—H5118.4
C1—N1—Co1122.07 (13)N1—C1—C2123.47 (19)
C5—N1—Co1120.48 (13)N1—C1—H1118.3
O5—C7—O4124.37 (18)C2—C1—H1118.3
O5—C7—C8116.71 (18)
O5—C7—C8—C8ii161.6 (3)C2—C3—C6—N215.6 (3)
O4—C7—C8—C8ii15.7 (4)C4—C3—C6—N2166.7 (2)
C2—C3—C4—C51.8 (3)C1—N1—C5—C40.4 (3)
C6—C3—C4—C5179.59 (19)Co1—N1—C5—C4172.01 (17)
C4—C3—C2—C11.1 (3)C3—C4—C5—N11.1 (3)
C6—C3—C2—C1178.8 (2)C5—N1—C1—C21.2 (3)
C2—C3—C6—O1162.7 (2)Co1—N1—C1—C2171.10 (17)
C4—C3—C6—O114.9 (3)C3—C2—C1—N10.5 (4)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2A···O5i0.861.962.814 (2)171
O2—H2B···O4iii0.861.882.7165 (19)165
O3—H3A···O1iv0.861.952.792 (2)168
O3—H3B···O40.861.822.6652 (19)172
N2—H2C···O5v0.862.132.955 (2)160
N2—H2D···O1vi0.862.473.288 (3)159
C1—H1···O4vii0.932.413.322 (2)168
C2—H2···O1vi0.932.303.225 (3)173
Symmetry codes: (i) x+1, y+1, z+1; (iii) x, y+3/2, z1/2; (iv) x+1, y, z; (v) x1, y, z; (vi) x, y1/2, z+3/2; (vii) x+1, y1/2, z+3/2.
 

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