Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on the N,N-bis­(2-hy­droxy­eth­yl)glycine anion

The mol­ecular structure of the title compound confirms the findings of FTIR, elemental analysis, ESI–MS analysis and TG analysis. By using the density functional theory (DFT) (B3LYP) method with 6-31G(d) basis set, the structure has been calculated and optimized. In the crystal, two types of O—H...O hydrogen bonds connect the mol­ecules, forming a two-dimensional network parallel to (001).

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.025
• wR factor = 0.066
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1     ..  H1A     ..       1.98 Ang.

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4 Note
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.84 mm
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT173_ALERT_4_G The CIF-Embedded .res File Contains DANG Records          2 Report
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          3 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density           1 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SIR2004 (Burla et al., 2007); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

[N,N-Bis(2-hydroxyethyl)glycinato]chloridocobalt(II)

Crystal data

[Co(C6H12NO4)Cl]	Dx = 1.818 Mg m^−3
Mr = 256.55	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 9897 reflections
a = 8.3925 (9) Å	θ = 2.6–26.4°
b = 14.0939 (15) Å	µ = 2.10 mm^−1
c = 15.8448 (17) Å	T = 296 K
V = 1874.2 (3) Å^3	Prism, purple
Z = 8	0.84 × 0.27 × 0.24 mm
F(000) = 1048

Data collection

Bruker APEXII CCD diffractometer	1854 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
φ and ω scans	θmax = 26.4°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −10→10
Tmin = 0.512, Tmax = 0.604	k = −17→17
15130 measured reflections	l = −19→19
1933 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.025	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.066	w = 1/[σ^2(Fo^2) + (0.030P)^2 + 1.540P] where P = (Fo^2 + 2Fc^2)/3
S = 1.14	(Δ/σ)max = 0.001
1933 reflections	Δρmax = 0.51 e Å^−3
125 parameters	Δρmin = −0.43 e Å^−3
3 restraints

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.41813 (3)	0.62528 (2)	0.09419 (2)	0.02152 (10)
Cl1	0.15183 (6)	0.60446 (4)	0.07726 (4)	0.04084 (15)
O1	0.46124 (15)	0.51884 (10)	0.17919 (8)	0.0254 (3)
O2	0.42621 (16)	0.75436 (10)	0.15315 (9)	0.0315 (3)
H2	0.3575 (17)	0.7980 (10)	0.1454 (15)	0.047*
O3	0.48651 (16)	0.61778 (10)	−0.02717 (8)	0.0320 (3)
O4	0.68239 (18)	0.63508 (9)	−0.11936 (9)	0.0305 (3)
N1	0.67257 (18)	0.64315 (11)	0.10881 (9)	0.0226 (3)
C1	0.6259 (2)	0.50535 (15)	0.20204 (13)	0.0319 (4)
H1A	0.6481	0.4381	0.2078	0.038*
H1B	0.6469	0.5356	0.2559	0.038*
C2	0.7323 (2)	0.54745 (14)	0.13522 (13)	0.0308 (4)
H2A	0.8398	0.5533	0.1571	0.037*
H2B	0.7353	0.5056	0.0866	0.037*
C3	0.5816 (2)	0.79707 (15)	0.15957 (15)	0.0367 (5)
H3A	0.5852	0.8407	0.2069	0.044*
H3B	0.6066	0.8318	0.1084	0.044*
C4	0.6996 (2)	0.71678 (15)	0.17250 (13)	0.0336 (4)
H4A	0.8075	0.7408	0.1677	0.040*
H4B	0.6865	0.6901	0.2285	0.040*
C5	0.6287 (2)	0.63779 (12)	−0.04522 (12)	0.0240 (4)
C6	0.7392 (2)	0.66736 (15)	0.02554 (11)	0.0301 (4)
H6A	0.8412	0.6359	0.0186	0.036*
H6B	0.7571	0.7353	0.0226	0.036*
H1	0.432 (3)	0.468 (2)	0.1653 (18)	0.054 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.01510 (14)	0.02795 (15)	0.02151 (15)	−0.00134 (9)	−0.00195 (9)	0.00217 (9)
Cl1	0.0166 (2)	0.0604 (3)	0.0455 (3)	−0.0060 (2)	−0.0050 (2)	0.0169 (3)
O1	0.0233 (6)	0.0265 (7)	0.0265 (7)	−0.0020 (5)	−0.0014 (5)	0.0011 (5)
O2	0.0269 (7)	0.0294 (7)	0.0383 (8)	0.0047 (5)	−0.0040 (6)	−0.0023 (6)
O3	0.0217 (7)	0.0523 (9)	0.0220 (7)	−0.0095 (6)	−0.0014 (5)	−0.0024 (6)
O4	0.0336 (7)	0.0355 (7)	0.0223 (7)	−0.0109 (6)	0.0038 (6)	−0.0020 (5)
N1	0.0169 (7)	0.0310 (8)	0.0199 (7)	−0.0025 (6)	−0.0026 (6)	0.0015 (6)
C1	0.0263 (9)	0.0363 (10)	0.0330 (10)	0.0024 (8)	−0.0079 (8)	0.0062 (8)
C2	0.0228 (9)	0.0359 (10)	0.0337 (10)	0.0036 (8)	−0.0030 (8)	0.0022 (8)
C3	0.0367 (11)	0.0290 (10)	0.0445 (12)	−0.0038 (8)	−0.0073 (9)	−0.0057 (9)
C4	0.0280 (10)	0.0406 (11)	0.0323 (10)	−0.0047 (8)	−0.0069 (8)	−0.0066 (8)
C5	0.0247 (8)	0.0235 (8)	0.0238 (9)	−0.0031 (7)	−0.0006 (7)	0.0009 (7)
C6	0.0217 (8)	0.0443 (11)	0.0243 (9)	−0.0090 (8)	−0.0001 (7)	0.0027 (8)

Geometric parameters (Å, º)

Co1—Cl1	2.2701 (6)	C1—H1A	0.9700
Co1—O1	2.0482 (13)	C1—H1B	0.9700
Co1—O2	2.0463 (14)	C1—C2	1.507 (3)
Co1—O3	2.0095 (14)	C2—H2A	0.9700
Co1—N1	2.1626 (15)	C2—H2B	0.9700
O1—C1	1.441 (2)	C3—H3A	0.9700
O1—H1	0.79 (3)	C3—H3B	0.9700
O2—H2	0.852 (9)	C3—C4	1.518 (3)
O2—C3	1.440 (2)	C4—H4A	0.9700
O3—C5	1.259 (2)	C4—H4B	0.9700
O4—C5	1.259 (2)	C5—C6	1.514 (3)
N1—C2	1.498 (2)	C6—H6A	0.9700
N1—C4	1.465 (2)	C6—H6B	0.9700
N1—C6	1.473 (2)
O1—Co1—Cl1	99.03 (4)	C2—C1—H1B	109.7
O1—Co1—N1	80.82 (6)	N1—C2—C1	110.66 (16)
O2—Co1—Cl1	101.63 (4)	N1—C2—H2A	109.5
O2—Co1—O1	110.19 (6)	N1—C2—H2B	109.5
O2—Co1—N1	79.33 (6)	C1—C2—H2A	109.5
O3—Co1—Cl1	99.28 (4)	C1—C2—H2B	109.5
O3—Co1—O1	122.70 (6)	H2A—C2—H2B	108.1
O3—Co1—O2	118.31 (6)	O2—C3—H3A	110.4
O3—Co1—N1	80.02 (6)	O2—C3—H3B	110.4
N1—Co1—Cl1	179.02 (5)	O2—C3—C4	106.80 (16)
Co1—O1—H1	115 (2)	H3A—C3—H3B	108.6
C1—O1—Co1	115.54 (11)	C4—C3—H3A	110.4
C1—O1—H1	104 (2)	C4—C3—H3B	110.4
Co1—O2—H2	123.6 (13)	N1—C4—C3	109.51 (16)
C3—O2—Co1	115.72 (12)	N1—C4—H4A	109.8
C3—O2—H2	108.8 (12)	N1—C4—H4B	109.8
C5—O3—Co1	118.44 (12)	C3—C4—H4A	109.8
C2—N1—Co1	104.78 (11)	C3—C4—H4B	109.8
C4—N1—Co1	108.01 (12)	H4A—C4—H4B	108.2
C4—N1—C2	113.16 (15)	O3—C5—C6	118.30 (16)
C4—N1—C6	113.21 (15)	O4—C5—O3	123.00 (17)
C6—N1—Co1	107.81 (11)	O4—C5—C6	118.69 (17)
C6—N1—C2	109.38 (15)	N1—C6—C5	111.54 (15)
O1—C1—H1A	109.7	N1—C6—H6A	109.3
O1—C1—H1B	109.7	N1—C6—H6B	109.3
O1—C1—C2	109.85 (15)	C5—C6—H6A	109.3
H1A—C1—H1B	108.2	C5—C6—H6B	109.3
C2—C1—H1A	109.7	H6A—C6—H6B	108.0
Co1—O1—C1—C2	−21.0 (2)	O3—C5—C6—N1	15.5 (3)
Co1—O2—C3—C4	−35.2 (2)	O4—C5—C6—N1	−165.10 (16)
Co1—O3—C5—O4	179.97 (13)	C2—N1—C4—C3	−156.64 (17)
Co1—O3—C5—C6	−0.7 (2)	C2—N1—C6—C5	92.75 (18)
Co1—N1—C2—C1	−44.47 (17)	C4—N1—C2—C1	73.0 (2)
Co1—N1—C4—C3	−41.12 (19)	C4—N1—C6—C5	−140.06 (17)
Co1—N1—C6—C5	−20.64 (19)	C6—N1—C2—C1	−159.82 (15)
O1—C1—C2—N1	44.4 (2)	C6—N1—C4—C3	78.2 (2)
O2—C3—C4—N1	49.9 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O4^i	0.85 (1)	1.79 (1)	2.6271 (19)	165 (2)
O1—H1···O4^ii	0.79 (3)	1.89 (3)	2.6567 (19)	165 (3)

Symmetry codes: (i) x−1/2, −y+3/2, −z; (ii) −x+1, −y+1, −z.