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The title complex, [Co(C6H15NO3)2](C10H8O6), comprises a CoII cation, coordinated centrosymmetrically in an octahedral N2O4 mode by two tridentate triethanolamine ligands, and a centrosymmetric benzene-1,4-dioxy­acetate dianion. The ions are linked by hydrogen bonds into a supramolecular network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006609/tk6159sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006609/tk6159Isup2.hkl
Contains datablock I

CCDC reference: 238671

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.056
  • wR factor = 0.165
  • Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT410_ALERT_2_A Short Intra H...H Contact H2'1 .. H6B .. 1.65 Ang.
Author Response: ... arising from the interactions between disorder carbon atoms.

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.19 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.82 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C6 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C5 PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C10 H8 O6
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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: SHELXL97.

Bis(triethanolamine)cobalt(II) benzene-1,4-dioxydiacetate top
Crystal data top
[Co(C6H15NO3)2](C10H8O6)F(000) = 614
Mr = 581.47Dx = 1.463 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 5364 reflections
a = 11.116 (2) Åθ = 3.1–27.4°
b = 10.480 (2) ŵ = 0.72 mm1
c = 11.369 (2) ÅT = 293 K
β = 94.88 (3)°Block, pink
V = 1319.7 (4) Å30.38 × 0.27 × 0.18 mm
Z = 2
Data collection top
Rigaku RAXIS-RAPID
diffractometer
3013 independent reflections
Radiation source: fine-focus sealed tube1996 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 1414
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1313
Tmin = 0.773, Tmax = 0.882l = 1414
5772 measured reflections
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)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.165H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.1059P)2]
where P = (Fo2 + 2Fc2)/3
3013 reflections(Δ/σ)max = 0.001
182 parametersΔρmax = 1.05 e Å3
6 restraintsΔρmin = 0.48 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.50000.50000.50000.0322 (2)
N10.4123 (2)0.3220 (3)0.4449 (2)0.0381 (7)
O10.6213 (2)0.4428 (2)0.3822 (2)0.0394 (6)
O20.3765 (2)0.5702 (2)0.3650 (2)0.0416 (6)
O30.3526 (4)0.0319 (5)0.6141 (5)0.112 (2)
O40.1466 (3)0.0695 (3)0.6931 (2)0.0612 (8)
O50.0443 (2)0.1339 (3)0.6648 (2)0.0570 (8)
O60.0020 (2)0.2408 (3)0.4505 (2)0.0475 (7)
C10.603 (1)0.3082 (9)0.364 (2)0.046 (3)0.50
C20.4719 (7)0.2737 (8)0.3408 (6)0.046 (1)0.50
C30.284 (1)0.479 (1)0.326 (3)0.048 (4)0.50
C40.2824 (6)0.3658 (8)0.4081 (7)0.047 (1)0.50
C50.3273 (5)0.1149 (5)0.5209 (4)0.070 (1)
C60.3935 (6)0.2392 (5)0.5429 (4)0.078 (2)
C70.0592 (3)0.1194 (4)0.6342 (3)0.0418 (8)
C80.0857 (4)0.1617 (4)0.5105 (3)0.0463 (9)
C90.0021 (3)0.3693 (4)0.4787 (3)0.0383 (8)
C100.0568 (3)0.4507 (4)0.3979 (3)0.0421 (8)
C110.0591 (3)0.5815 (4)0.4183 (3)0.0412 (8)
C1'0.601 (1)0.3180 (9)0.332 (2)0.046 (3)0.50
C2'0.5214 (7)0.2461 (7)0.4093 (7)0.046 (1)0.50
C3'0.276 (1)0.483 (1)0.349 (3)0.048 (4)0.50
C4'0.3241 (6)0.3491 (8)0.3436 (6)0.047 (1)0.50
H10.67690.49410.34780.047*
H20.38070.65200.33390.050*
H30.29410.02750.65340.134*
H100.09550.41780.32880.051*
H110.09880.63560.36300.049*
H1'10.67710.27360.32770.055*0.50
H1'20.56190.32510.25220.055*0.50
H2'10.56960.21990.48040.055*0.50
H2'20.49250.16940.36830.055*0.50
H3'10.22760.50330.27610.058*0.50
H3'20.22550.49130.41380.058*0.50
H4'10.25760.28920.34350.056*0.50
H4'20.36240.33770.27070.056*0.50
H1A0.63690.26250.43330.055*0.50
H1B0.64600.28120.29750.055*0.50
H2A0.43740.31370.26870.055*0.50
H2B0.46230.18190.33330.055*0.50
H3A0.29950.44880.24740.058*0.50
H3B0.20640.52030.32010.058*0.50
H4A0.23730.29640.36900.056*0.50
H4B0.24270.38960.47760.056*0.50
H5A0.24110.13090.51080.084*
H5B0.35110.07650.44880.084*
H6A0.35020.28780.59840.094*
H6B0.47220.21940.58210.094*
H8A0.09520.08610.46300.056*
H8B0.16220.20670.51640.056*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0370 (3)0.0345 (4)0.0253 (3)0.0001 (3)0.0046 (2)0.0007 (3)
N10.045 (2)0.041 (2)0.029 (1)0.006 (1)0.005 (1)0.000 (1)
O10.040 (1)0.045 (1)0.035 (1)0.004 (1)0.009 (1)0.000 (1)
O20.050 (1)0.039 (2)0.036 (1)0.002 (1)0.004 (1)0.005 (1)
O30.094 (3)0.116 (4)0.122 (4)0.036 (3)0.016 (3)0.054 (3)
O40.070 (2)0.074 (2)0.042 (2)0.023 (2)0.017 (1)0.016 (2)
O50.052 (2)0.079 (2)0.041 (2)0.003 (1)0.007 (1)0.016 (1)
O60.065 (2)0.043 (2)0.034 (1)0.006 (1)0.004 (1)0.001 (1)
C10.050 (2)0.046 (3)0.04 (1)0.004 (2)0.010 (4)0.012 (4)
C20.056 (4)0.042 (3)0.040 (3)0.004 (3)0.009 (3)0.009 (3)
C30.035 (2)0.057 (3)0.052 (9)0.001 (2)0.003 (4)0.000 (3)
C40.044 (3)0.057 (3)0.039 (3)0.010 (3)0.002 (2)0.002 (3)
C50.084 (3)0.062 (3)0.066 (3)0.023 (3)0.012 (2)0.020 (2)
C60.116 (4)0.077 (4)0.040 (2)0.052 (3)0.007 (2)0.012 (2)
C70.060 (2)0.035 (2)0.031 (2)0.003 (2)0.007 (2)0.002 (2)
C80.062 (2)0.044 (2)0.033 (2)0.000 (2)0.006 (2)0.002 (2)
C90.044 (2)0.043 (2)0.029 (2)0.008 (2)0.008 (2)0.001 (1)
C100.050 (2)0.049 (2)0.027 (2)0.007 (2)0.003 (2)0.002 (2)
C110.046 (2)0.045 (2)0.032 (2)0.002 (2)0.002 (2)0.006 (2)
C1'0.050 (2)0.046 (3)0.04 (1)0.004 (2)0.010 (4)0.012 (4)
C2'0.056 (4)0.042 (3)0.040 (3)0.004 (3)0.009 (3)0.009 (3)
C3'0.035 (2)0.057 (3)0.052 (9)0.001 (2)0.003 (4)0.000 (3)
C4'0.044 (3)0.057 (3)0.039 (3)0.010 (3)0.002 (2)0.002 (3)
Geometric parameters (Å, º) top
Co1—O12.068 (2)C3—H3A0.9700
Co1—O22.103 (2)C3—H3B0.9700
Co1—N12.172 (3)C4—H4A0.9700
Co1—O1i2.068 (2)C4—H4B0.9700
Co1—O2i2.103 (2)C5—C61.507 (7)
Co1—N1i2.172 (3)C5—H5A0.9700
N1—C21.494 (7)C5—H5B0.9700
N1—C41.538 (7)C6—H6A0.9700
N1—C61.441 (5)C6—H6B0.9700
N1—C2'1.533 (7)C7—C81.527 (5)
N1—C4'1.475 (7)C8—H8A0.9700
O1—C11.437 (8)C8—H8B0.9700
O1—C1'1.439 (8)C9—C101.378 (5)
O1—H10.9300C9—C11ii1.383 (5)
O2—C3'1.441 (8)C10—C111.391 (6)
O2—C31.443 (8)C10—H100.9300
O2—H20.9300C11—C9ii1.383 (5)
O3—C51.382 (6)C11—H110.9300
O3—H30.8200C1'—C2'1.51 (1)
O4—C71.247 (5)C1'—H1'10.9700
O5—C71.239 (4)C1'—H1'20.9700
O6—C81.411 (5)C2'—H2'10.9700
O6—C91.384 (5)C2'—H2'20.9700
C1—C21.50 (1)C3'—H3'10.9700
C1—H1A0.9700C3'—H3'20.9700
C1—H1B0.9700C3'—C4'1.51 (2)
C2—H2A0.9700C4'—H4'10.9700
C2—H2B0.9700C4'—H4'20.9700
C3—C41.51 (2)
O1—Co1—O1i180C3—O2—Co1113.3 (5)
O1—Co1—O292.87 (9)C3—O2—H2123.4
O1—Co1—O2i87.13 (9)C3—C4—N1109.7 (8)
O1—Co1—N182.3 (1)C3—C4—H4A109.7
O1—Co1—N1i97.7 (1)C3—C4—H4B109.7
O1—Co1—O2i87.13 (9)C4—N1—Co1102.1 (4)
O1i—Co1—O2i92.87 (9)C4—C3—H3A109.2
O1i—Co1—N1i82.3 (1)C4—C3—H3B109.2
O1i—Co1—N197.7 (1)C5—O3—H3109.5
O1—C1—C2113 (1)C5—C6—H6A107.4
O1—C1—H1A109.1C5—C6—H6B107.4
O1—C1—H1B109.1C6—N1—Co1112.6 (2)
O1—C1'—C2'107.5 (8)C6—N1—C2120.8 (5)
O1—C1'—H1'1110.2C6—N1—C4101.2 (4)
O1—C1'—H1'2110.2C6—N1—C2'93.5 (5)
O2—Co1—O2i180C6—N1—C4'126.1 (4)
O2—Co1—N1i99.2 (1)C6—C5—H5A109.5
O2i—Co1—N1i80.8 (1)C6—C5—H5B109.5
O2—Co1—N180.8 (1)C7—C8—H8A108.3
O2i—Co1—N199.2 (1)C7—C8—H8B108.3
O2—C3—C4112 (1)C9—O6—C8116.8 (3)
O2—C3—H3A109.2C9—C10—C11120.9 (3)
O2—C3—H3B109.2C9ii—C11—C10119.7 (3)
O2—C3'—C4'109 (1)C9—C10—H10119.5
O2—C3'—H3'1109.9C9ii—C11—H11120.2
O2—C3'—H3'2109.9C10—C9—O6116.4 (3)
Co1—O1—H1126.7C10—C9—C11ii119.4 (4)
Co1—O2—H2123.4C10—C11—H11120.2
N1i—Co1—N1180C11ii—C9—O6124.2 (3)
N1—C2—C1105.5 (7)C11—C10—H10119.5
N1—C2—H2A110.6C1'—O1—Co1115.7 (4)
N1—C2—H2B110.6C1'—O1—H1116.4
N1—C4—H4A109.7C1'—C2'—N1114.4 (8)
N1—C4—H4B109.7C1'—C2'—H2'1108.7
N1—C6—C5119.6 (4)C1'—C2'—H2'2108.7
N1—C6—H6A107.4C2'—N1—Co1100.2 (3)
N1—C6—H6B107.4C2'—N1—C4145.9 (5)
N1—C2'—H2'1108.7C2'—C1'—H1'1110.2
N1—C2'—H2'2108.7C2'—C1'—H1'2110.2
N1—C4'—C3'111.3 (9)C3'—O2—Co1108.8 (6)
N1—C4'—H4'1109.4C3'—O2—H2126.6
N1—C4'—H4'2109.4C3'—C4'—H4'1109.4
O3—C5—C6110.7 (4)C3'—C4'—H4'2109.4
O3—C5—H5A109.5C4'—N1—Co1108.2 (4)
O3—C5—H5B109.5C4'—N1—C275.9 (5)
O4—C7—C8114.4 (3)C4'—N1—C2'112.4 (5)
O5—C7—O4126.9 (3)C4'—C3'—H3'1109.9
O5—C7—C8118.6 (3)C4'—C3'—H3'2109.9
O6—C8—C7115.9 (3)H1A—C1—H1B107.8
O6—C8—H8A108.3H2A—C2—H2B108.8
O6—C8—H8B108.3H3A—C3—H3B107.9
C1—O1—Co1106.6 (5)H4A—C4—H4B108.2
C1—O1—H1126.7H5A—C5—H5B108.1
C1—C2—H2A110.6H6A—C6—H6B107.0
C1—C2—H2B110.6H8A—C8—H8B107.4
C2—N1—Co1107.6 (3)H1'1—C1'—H1'2108.5
C2—N1—C4110.8 (5)H2'1—C2'—H2'2107.6
C2—C1—H1A109.1H3'1—C3'—H3'2108.3
C2—C1—H1B109.1H4'1—C4'—H4'2108.0
Co1—N1—C2—C136.0 (8)O2—Co1—N1—C4'3.0 (4)
Co1—N1—C4—C350 (1)O2i—Co1—N1—C4'177.0 (4)
Co1—N1—C6—C5176.5 (4)O2—Co1—O1—C198.9 (9)
Co1—N1—C2'—C1'47.5 (9)O2i—Co1—O1—C181.1 (9)
Co1—N1—C4'—C3'29 (1)O2—Co1—O1—C1'86 (1)
Co1—O1—C1—C247 (1)O2i—Co1—O1—C1'94 (1)
Co1—O1—C1'—C2'19 (2)O2—C3—C4—N143 (2)
Co1—O2—C3—C413 (2)O2—C3'—C4'—N151 (2)
Co1—O2—C3'—C4'47 (2)O3—C5—C6—N1159.9 (5)
N1—Co1—O1—C118.5 (9)O4—C7—C8—O6167.8 (3)
N1i—Co1—O1—C1161.5 (9)O5—C7—C8—O614.2 (5)
N1—Co1—O1—C1'6 (1)O6—C9—C10—C11179.4 (3)
N1i—Co1—O1—C1'175 (1)C1—O1—C1'—C2'37 (3)
N1i—Co1—O2—C3167 (1)C2—N1—C4—C365 (1)
N1—Co1—O2—C313 (1)C2—N1—C6—C554.5 (8)
N1—Co1—O2—C3'24 (1)C2—N1—C2'—C1'58 (1)
N1i—Co1—O2—C3'156 (1)C2—N1—C4'—C3'133 (1)
O1i—Co1—N1—C2169.4 (4)C3—O2—C3'—C4'68 (4)
O1—Co1—N1—C210.6 (4)C4—N1—C2—C1146.8 (8)
O1i—Co1—N1—C452.7 (3)C4—N1—C6—C568.2 (7)
O1—Co1—N1—C4127.3 (3)C4—N1—C2'—C1'83 (1)
O1i—Co1—N1—C655.1 (4)C4—N1—C4'—C3'56 (1)
O1—Co1—N1—C6124.9 (4)C6—N1—C2—C195.2 (9)
O1i—Co1—N1—C2'153.3 (3)C6—N1—C4—C3166 (1)
O1—Co1—N1—C2'26.7 (3)C6—N1—C2'—C1'161.3 (9)
O1i—Co1—N1—C4'88.9 (4)C6—N1—C4'—C3'109 (1)
O1—Co1—N1—C4'91.1 (4)C8—O6—C9—C10160.9 (3)
O1i—Co1—O2—C386 (1)C8—O6—C9—C11ii20.1 (5)
O1—Co1—O2—C394 (1)C9—O6—C8—C781.2 (4)
O1—Co1—O2—C3'106 (1)C9—C10—C11—C9ii0.3 (6)
O1i—Co1—O2—C3'74 (1)C11ii—C9—C10—C110.3 (6)
O1—C1—C2—N157 (1)C1'—O1—C1—C282 (4)
O1—C1'—C2'—N146 (2)C2'—N1—C2—C147.5 (9)
O2—Co1—N1—C283.6 (4)C2'—N1—C4—C380 (2)
O2i—Co1—N1—C296.4 (4)C2'—N1—C6—C580.9 (7)
O2—Co1—N1—C433.1 (3)C2'—N1—C4'—C3'139 (1)
O2i—Co1—N1—C4146.9 (3)C3'—O2—C3—C457 (4)
O2—Co1—N1—C6140.9 (4)C4'—N1—C2—C1141.0 (9)
O2i—Co1—N1—C639.1 (4)C4'—N1—C4—C355 (1)
O2—Co1—N1—C2'120.9 (3)C4'—N1—C2'—C1'67 (1)
O2i—Co1—N1—C2'59.1 (3)C4'—N1—C6—C540.3 (9)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O4iii0.931.932.564 (4)123
O2—H2···O5iii0.932.172.597 (3)107
O3—H3···O40.822.012.743 (5)148
Symmetry code: (iii) x+1/2, y+1/2, z1/2.
 

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