Synthesis and crystal structure of a two-dimensional CoII coordination polymer: poly[(μ3-3-carb­oxy­benzoato)[μ2-5-(pyridin-4-yl)-1H,2′H-3,3′-bi[1,2,4-triazole]]cobalt(II)]

Du, C.-J.; Zhao, X.-N.; Chen, B.-Y.

doi:10.1107/S205698901701533X

Synthesis and crystal structure of a two-dimensional Co^II coordination polymer: poly[(μ₃-3-carboxybenzoato)[μ₂-5-(pyridin-4-yl)-1H,2′H-3,3′-bi[1,2,4-triazole]]cobalt(II)]

The divalent Co^II atom is six-coordinated by three N atoms from two symmetrical 5-(pyridin-4-yl)-1H,2′H-3,3′-bi[1,2,4-triazole] (H₂pyttz) ligands and three O atoms from three symmetrical 3-carboxybenzoate (Hbdic) ligands, leading to a distorted {CoN₃O₃} octahedral coordination environment. Two Co^II cations are linked by four bridging carboxylate groups to generate a dinuclear [Co₂(CO₂)₄] unit.

Keywords: crystal structure; cobalt complex; 5-(pyridin-4-yl)-1H,2′H-3,3′-bi(1,2,4-triazole); benzene-1,3-dicarboxylic acid; octahedral geometry; hydrogen bond.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S205698901701533X/kq2016sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S205698901701533X/kq2016Isup2.hkl Contains datablock I

CCDC reference: 1498228

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.061
wR factor = 0.113
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0065 Ang.
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.339 Check
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2 Report

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          1 Report
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        467 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          5 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2008); cell refinement: SMART (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: DIAMOND (Brandenburg & Putz, 2006).

Poly[(µ₃-3-carboxybenzoato)[µ₂-5-(pyridin-4-yl)-1H,2'H-3,3'-bi[1,2,4-triazole]]cobalt(II)] top

Crystal data top

[Co(C₈H₅O₄)(C₉H₆N₇)]	Z = 2
M_r = 436.26	F(000) = 442
Triclinic, P1	D_x = 1.825 Mg m⁻³
a = 6.5825 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 9.0574 (12) Å	Cell parameters from 1163 reflections
c = 13.9842 (12) Å	θ = 3.0–28.3°
α = 74.214 (1)°	µ = 1.13 mm⁻¹
β = 84.690 (2)°	T = 293 K
γ = 82.303 (1)°	Block, pink
V = 793.69 (14) Å³	0.20 × 0.18 × 0.15 mm

Data collection top

Bruker SMART CCD area detector diffractometer	2338 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.055
φ and ω scans	θ_max = 28.4°, θ_min = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −8→8
T_min = 0.797, T_max = 0.858	k = −11→12
5565 measured reflections	l = −16→18
3507 independent reflections

Refinement top

Refinement on F²	Primary atom site location: difference Fourier map
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.061	Hydrogen site location: mixed
wR(F²) = 0.113	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ²(F_o²) + (0.0172P)² + 0.0319P] where P = (F_o² + 2F_c²)/3
3507 reflections	(Δ/σ)_max < 0.001
265 parameters	Δρ_max = 0.49 e Å⁻³
0 restraints	Δρ_min = −0.59 e Å⁻³

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

	x	y	z	U_iso*/U_eq
Co1	0.36855 (8)	0.42648 (8)	0.65379 (5)	0.02024 (18)
N1	0.2335 (5)	0.5770 (4)	0.8362 (3)	0.0196 (9)
N2	0.3746 (5)	0.5162 (4)	0.7767 (3)	0.0182 (9)
N3	0.5482 (5)	0.6182 (4)	0.8697 (3)	0.0210 (9)
N4	0.9301 (5)	0.5039 (4)	0.7413 (3)	0.0200 (9)
H4	0.9832	0.5434	0.7811	0.024*
N5	1.0369 (5)	0.4445 (4)	0.6689 (3)	0.0197 (9)
N6	0.7019 (5)	0.4259 (4)	0.6688 (3)	0.0191 (9)
N7	0.0562 (5)	0.8553 (5)	1.1093 (3)	0.0273 (10)
O1	0.3534 (4)	0.3140 (4)	0.5493 (2)	0.0209 (7)
O2	0.6377 (4)	0.3585 (4)	0.4500 (2)	0.0209 (7)
O3	0.8393 (5)	−0.0128 (4)	0.2340 (3)	0.0342 (10)
H3	0.917 (7)	−0.071 (6)	0.200 (4)	0.051*
O4	0.6280 (4)	−0.1888 (4)	0.2391 (2)	0.0257 (8)
C1	0.5576 (6)	0.5438 (5)	0.7995 (3)	0.0180 (10)
C2	0.3424 (6)	0.6368 (5)	0.8906 (3)	0.0199 (10)
C3	0.7332 (6)	0.4911 (5)	0.7405 (3)	0.0173 (10)
C4	0.8918 (6)	0.3997 (5)	0.6277 (3)	0.0206 (11)
H4A	0.9183	0.3542	0.5751	0.025*
C5	−0.0515 (6)	0.7829 (6)	1.0630 (4)	0.0280 (12)
H5	−0.1909	0.7793	1.0807	0.034*
C6	0.0347 (6)	0.7140 (6)	0.9909 (4)	0.0282 (12)
H6	−0.0461	0.6662	0.9598	0.034*
C7	0.2431 (6)	0.7154 (5)	0.9641 (3)	0.0209 (10)
C8	0.3536 (6)	0.7892 (6)	1.0130 (4)	0.0297 (12)
H8	0.4938	0.7923	0.9977	0.036*
C9	0.2573 (7)	0.8578 (6)	1.0842 (4)	0.0300 (13)
H9	0.3342	0.9075	1.1159	0.036*
C10	0.4755 (6)	0.2952 (5)	0.4773 (3)	0.0186 (10)
C11	0.6668 (6)	−0.0715 (6)	0.2607 (3)	0.0213 (10)
C12	0.4189 (6)	0.1867 (5)	0.4224 (3)	0.0173 (10)
C13	0.5649 (6)	0.1212 (5)	0.3625 (3)	0.0191 (10)
H13	0.6973	0.1499	0.3523	0.023*
C14	0.5117 (6)	0.0126 (5)	0.3179 (3)	0.0198 (10)
C15	0.3112 (6)	−0.0227 (5)	0.3286 (3)	0.0235 (11)
H15	0.2761	−0.0946	0.2982	0.028*
C16	0.1631 (6)	0.0470 (6)	0.3834 (4)	0.0285 (12)
H16	0.0276	0.0257	0.3880	0.034*
C17	0.2189 (6)	0.1497 (6)	0.4316 (3)	0.0239 (11)
H17	0.1206	0.1943	0.4706	0.029*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0155 (3)	0.0282 (4)	0.0212 (4)	−0.0045 (3)	0.0037 (2)	−0.0142 (3)
N1	0.0152 (18)	0.027 (2)	0.019 (2)	−0.0025 (16)	0.0041 (15)	−0.0124 (19)
N2	0.0152 (17)	0.022 (2)	0.019 (2)	−0.0014 (16)	0.0029 (15)	−0.0101 (19)
N3	0.0155 (18)	0.028 (2)	0.023 (2)	−0.0047 (16)	0.0039 (15)	−0.0132 (19)
N4	0.0158 (18)	0.030 (2)	0.019 (2)	−0.0041 (16)	0.0025 (15)	−0.0150 (19)
N5	0.0120 (17)	0.024 (2)	0.025 (2)	−0.0028 (16)	0.0053 (15)	−0.0112 (19)
N6	0.0159 (17)	0.027 (2)	0.019 (2)	−0.0039 (16)	0.0009 (15)	−0.0129 (19)
N7	0.031 (2)	0.029 (3)	0.025 (2)	−0.0022 (19)	0.0044 (18)	−0.016 (2)
O1	0.0245 (16)	0.0234 (19)	0.0183 (18)	−0.0064 (14)	0.0066 (13)	−0.0120 (15)
O2	0.0201 (15)	0.0205 (18)	0.0247 (19)	−0.0065 (13)	0.0016 (13)	−0.0096 (16)
O3	0.0267 (18)	0.041 (2)	0.043 (2)	−0.0092 (17)	0.0161 (16)	−0.029 (2)
O4	0.0300 (17)	0.026 (2)	0.026 (2)	−0.0057 (15)	0.0039 (14)	−0.0147 (17)
C1	0.018 (2)	0.022 (3)	0.016 (2)	−0.0021 (19)	0.0014 (17)	−0.008 (2)
C2	0.019 (2)	0.025 (3)	0.018 (3)	−0.006 (2)	0.0003 (18)	−0.010 (2)
C3	0.015 (2)	0.020 (3)	0.018 (2)	−0.0010 (18)	0.0004 (17)	−0.008 (2)
C4	0.017 (2)	0.022 (3)	0.026 (3)	0.000 (2)	0.0024 (19)	−0.014 (2)
C5	0.020 (2)	0.038 (3)	0.027 (3)	−0.004 (2)	0.010 (2)	−0.015 (3)
C6	0.021 (2)	0.042 (3)	0.027 (3)	−0.003 (2)	0.006 (2)	−0.021 (3)
C7	0.025 (2)	0.023 (3)	0.017 (3)	0.001 (2)	0.0010 (19)	−0.011 (2)
C8	0.017 (2)	0.044 (3)	0.034 (3)	−0.004 (2)	0.003 (2)	−0.022 (3)
C9	0.031 (3)	0.037 (3)	0.032 (3)	−0.009 (2)	0.002 (2)	−0.024 (3)
C10	0.016 (2)	0.016 (3)	0.023 (3)	0.0015 (19)	0.0000 (18)	−0.004 (2)
C11	0.022 (2)	0.026 (3)	0.016 (3)	−0.001 (2)	−0.0006 (18)	−0.007 (2)
C12	0.019 (2)	0.023 (3)	0.013 (2)	−0.0060 (19)	0.0008 (17)	−0.010 (2)
C13	0.016 (2)	0.025 (3)	0.019 (3)	−0.0109 (19)	0.0068 (17)	−0.009 (2)
C14	0.025 (2)	0.019 (3)	0.017 (2)	−0.004 (2)	0.0040 (18)	−0.008 (2)
C15	0.024 (2)	0.026 (3)	0.026 (3)	−0.008 (2)	0.002 (2)	−0.016 (2)
C16	0.021 (2)	0.038 (3)	0.033 (3)	−0.007 (2)	0.003 (2)	−0.019 (3)
C17	0.025 (2)	0.027 (3)	0.022 (3)	0.002 (2)	0.0048 (19)	−0.013 (2)

Geometric parameters (Å, º) top

Co1—O1	2.012 (3)	O4—C11	1.244 (5)
Co1—O2ⁱ	2.086 (3)	O4—Co1ⁱⁱⁱ	2.262 (4)
Co1—N2	2.097 (3)	C1—C3	1.461 (5)
Co1—N5ⁱⁱ	2.162 (3)	C2—C7	1.463 (5)
Co1—N6	2.223 (3)	C4—H4A	0.9300
Co1—O4ⁱⁱⁱ	2.262 (4)	C5—C6	1.368 (5)
N1—C2	1.347 (5)	C5—H5	0.9300
N1—N2	1.352 (4)	C6—C7	1.389 (6)
N2—C1	1.345 (5)	C6—H6	0.9300
N3—C1	1.327 (5)	C7—C8	1.384 (6)
N3—C2	1.357 (5)	C8—C9	1.377 (6)
N4—C3	1.318 (5)	C8—H8	0.9300
N4—N5	1.368 (4)	C9—H9	0.9300
N4—H4	0.8600	C10—C12	1.502 (5)
N5—C4	1.320 (5)	C11—C14	1.495 (5)
N5—Co1^iv	2.162 (3)	C12—C17	1.387 (6)
N6—C3	1.338 (5)	C12—C13	1.395 (5)
N6—C4	1.345 (5)	C13—C14	1.394 (5)
N7—C5	1.339 (5)	C13—H13	0.9300
N7—C9	1.339 (5)	C14—C15	1.385 (5)
O1—C10	1.262 (5)	C15—C16	1.377 (5)
O2—C10	1.258 (5)	C15—H15	0.9300
O2—Co1ⁱ	2.086 (3)	C16—C17	1.391 (6)
O3—C11	1.299 (5)	C16—H16	0.9300
O3—H3	0.89 (5)	C17—H17	0.9300

O1—Co1—O2ⁱ	93.18 (12)	N5—C4—N6	113.9 (4)
O1—Co1—N2	172.28 (15)	N5—C4—H4A	123.1
O2ⁱ—Co1—N2	94.31 (13)	N6—C4—H4A	123.1
O1—Co1—N5ⁱⁱ	87.27 (12)	N7—C5—C6	122.8 (4)
O2ⁱ—Co1—N5ⁱⁱ	91.64 (13)	N7—C5—H5	118.6
N2—Co1—N5ⁱⁱ	90.64 (12)	C6—C5—H5	118.6
O1—Co1—N6	105.23 (11)	C5—C6—C7	119.9 (4)
O2ⁱ—Co1—N6	90.18 (13)	C5—C6—H6	120.1
N2—Co1—N6	76.64 (12)	C7—C6—H6	120.1
N5ⁱⁱ—Co1—N6	167.25 (12)	C8—C7—C6	116.9 (4)
O1—Co1—O4ⁱⁱⁱ	84.32 (12)	C8—C7—C2	121.6 (4)
O2ⁱ—Co1—O4ⁱⁱⁱ	177.47 (11)	C6—C7—C2	121.4 (4)
N2—Co1—O4ⁱⁱⁱ	88.17 (13)	C9—C8—C7	120.4 (4)
N5ⁱⁱ—Co1—O4ⁱⁱⁱ	87.82 (13)	C9—C8—H8	119.8
N6—Co1—O4ⁱⁱⁱ	90.88 (13)	C7—C8—H8	119.8
C2—N1—N2	105.2 (3)	N7—C9—C8	122.0 (4)
C1—N2—N1	105.6 (3)	N7—C9—H9	119.0
C1—N2—Co1	117.7 (3)	C8—C9—H9	119.0
N1—N2—Co1	136.0 (2)	O2—C10—O1	125.2 (4)
C1—N3—C2	100.7 (3)	O2—C10—C12	119.0 (4)
C3—N4—N5	109.5 (3)	O1—C10—C12	115.8 (4)
C3—N4—H4	125.2	O4—C11—O3	123.0 (4)
N5—N4—H4	125.2	O4—C11—C14	121.0 (4)
C4—N5—N4	103.0 (3)	O3—C11—C14	116.1 (4)
C4—N5—Co1^iv	135.8 (3)	C17—C12—C13	119.2 (4)
N4—N5—Co1^iv	121.0 (2)	C17—C12—C10	119.8 (4)
C3—N6—C4	103.5 (3)	C13—C12—C10	121.0 (4)
C3—N6—Co1	111.1 (2)	C14—C13—C12	119.8 (4)
C4—N6—Co1	144.9 (3)	C14—C13—H13	120.1
C5—N7—C9	118.1 (4)	C12—C13—H13	120.1
C10—O1—Co1	132.1 (3)	C15—C14—C13	119.8 (4)
C10—O2—Co1ⁱ	120.5 (3)	C15—C14—C11	118.3 (4)
C11—O3—H3	108 (3)	C13—C14—C11	121.9 (4)
C11—O4—Co1ⁱⁱⁱ	124.8 (3)	C16—C15—C14	120.9 (4)
N3—C1—N2	114.7 (3)	C16—C15—H15	119.5
N3—C1—C3	130.7 (4)	C14—C15—H15	119.5
N2—C1—C3	114.6 (3)	C15—C16—C17	119.1 (4)
N1—C2—N3	113.8 (3)	C15—C16—H16	120.5
N1—C2—C7	121.9 (4)	C17—C16—H16	120.5
N3—C2—C7	124.3 (4)	C12—C17—C16	121.1 (4)
N4—C3—N6	110.1 (3)	C12—C17—H17	119.5
N4—C3—C1	130.3 (4)	C16—C17—H17	119.5
N6—C3—C1	119.5 (3)

C2—N1—N2—C1	−0.1 (5)	N1—C2—C7—C8	−173.9 (5)
C2—N1—N2—Co1	−169.6 (4)	N3—C2—C7—C8	5.4 (8)
C3—N4—N5—C4	0.5 (5)	N1—C2—C7—C6	8.8 (7)
C3—N4—N5—Co1^iv	−174.9 (3)	N3—C2—C7—C6	−171.9 (5)
C2—N3—C1—N2	−0.1 (5)	C6—C7—C8—C9	−0.4 (8)
C2—N3—C1—C3	177.7 (5)	C2—C7—C8—C9	−177.8 (5)
N1—N2—C1—N3	0.1 (5)	C5—N7—C9—C8	0.2 (8)
Co1—N2—C1—N3	171.9 (3)	C7—C8—C9—N7	0.5 (8)
N1—N2—C1—C3	−178.1 (4)	Co1ⁱ—O2—C10—O1	−88.9 (5)
Co1—N2—C1—C3	−6.3 (5)	Co1ⁱ—O2—C10—C12	91.8 (4)
N2—N1—C2—N3	0.0 (5)	Co1—O1—C10—O2	−6.3 (7)
N2—N1—C2—C7	179.3 (4)	Co1—O1—C10—C12	173.1 (3)
C1—N3—C2—N1	0.1 (5)	Co1ⁱⁱⁱ—O4—C11—O3	104.3 (5)
C1—N3—C2—C7	−179.3 (5)	Co1ⁱⁱⁱ—O4—C11—C14	−77.2 (5)
N5—N4—C3—N6	−0.6 (5)	O2—C10—C12—C17	−162.0 (4)
N5—N4—C3—C1	−176.6 (5)	O1—C10—C12—C17	18.6 (6)
C4—N6—C3—N4	0.4 (5)	O2—C10—C12—C13	18.4 (7)
Co1—N6—C3—N4	−173.6 (3)	O1—C10—C12—C13	−161.0 (4)
C4—N6—C3—C1	177.0 (4)	C17—C12—C13—C14	−4.1 (7)
Co1—N6—C3—C1	3.0 (5)	C10—C12—C13—C14	175.5 (4)
N3—C1—C3—N4	−0.2 (9)	C12—C13—C14—C15	3.9 (7)
N2—C1—C3—N4	177.7 (5)	C12—C13—C14—C11	−174.3 (4)
N3—C1—C3—N6	−175.9 (5)	O4—C11—C14—C15	−13.1 (7)
N2—C1—C3—N6	1.9 (6)	O3—C11—C14—C15	165.5 (4)
N4—N5—C4—N6	−0.2 (5)	O4—C11—C14—C13	165.1 (5)
Co1^iv—N5—C4—N6	174.1 (3)	O3—C11—C14—C13	−16.3 (7)
C3—N6—C4—N5	−0.1 (5)	C13—C14—C15—C16	−0.6 (7)
Co1—N6—C4—N5	170.1 (4)	C11—C14—C15—C16	177.7 (4)
C9—N7—C5—C6	−0.9 (8)	C14—C15—C16—C17	−2.5 (7)
N7—C5—C6—C7	1.0 (8)	C13—C12—C17—C16	1.0 (7)
C5—C6—C7—C8	−0.3 (7)	C10—C12—C17—C16	−178.6 (5)
C5—C6—C7—C2	177.1 (5)	C15—C16—C17—C12	2.3 (8)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1, y, z; (iii) −x+1, −y, −z+1; (iv) x+1, y, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···N7^v	0.89 (5)	1.72 (5)	2.592 (4)	166 (5)

Symmetry code: (v) x+1, y−1, z−1.

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Synthesis and crystal structure of a two-dimensional CoII coordination polymer: poly[(μ3-3-carb­oxy­benzoato)[μ2-5-(pyridin-4-yl)-1H,2′H-3,3′-bi[1,2,4-triazole]]cobalt(II)]

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Synthesis and crystal structure of a two-dimensional Co^II coordination polymer: poly[(μ₃-3-carboxybenzoato)[μ₂-5-(pyridin-4-yl)-1H,2′H-3,3′-bi[1,2,4-triazole]]cobalt(II)]