Crystal structure of triaqua-(1,10-phenanthroline)-(dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoato) cobalt(II)dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoate, C72H82Co2N16O42

Abstract

C72H82Co2N16O42, triclinic, P1̅, a = 15.7653(19) Å, b = 16.955(2) Å, c = 18.838(2) Å, α = 70.35(2)°, β = 87.78(2)°, γ = 63.73(2)°, V = 4216.5(8) Å3, Z = 2, Rgt(F) = 0.0735, wRref(F2) = 0.1405, T = 296(2) K.

Full text

Z. Kristallogr. NCS 2016; 231(1): 185–189
Open Access
Guang-Jie He, Tian-Jun Ni and Zhi-Jun Yang*
Crystal structure of triaqua-(1,10-phenanthroline)-
(dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-
triazinane-1,3,5-triyl)tripropanoato) cobalt(II)
dihydrogen-3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-
1,3,5-triyl)tripropanoate, C72H82Co2N16O42
DOI 10.1515/ncrs-2015-0078
Received April 26, 2015; accepted December 14, 2015; available
online January 9, 2016
Abstract
C72H82Co2N16O42, triclinic, P¯
1,a=15.7653(19) Å,
b=16.955(2) Å, c=18.838(2) Å, α=70.35(2)°,β=87.78(2)°,
γ=63.73(2)°,V=4216.5(8) Å3,Z=2, Rgt(F) =0.0735,
wRref(F2)=0.1405, T=296(2) K.
CCDC no.: 1442433
The crystal structure is shown in the gure, Tables 1–3 contain
details of the measurement method and a list of the atoms
including atomic coordinates and displacement parameters.
*Corresponding author: Zhi-Jun Yang, School of Basic Medical
Sciences, Xinxiang Medical University, Xinxiang 453003, Henan
Province, P. R. China, e-mail: zjyang@xxmu.edu.cn
Guang-Jie He: Department of Forensic Medicine, Xinxiang Medical
University, Xinxiang 453003, Henan Province, P.R. China
Tian-Jun Ni: School of Basic Medical Sciences, Xinxiang Medical
University, Xinxiang 453003, Henan Province, P. R. China
Table 1: Data collection and handling.
Crystal: Red, Block, size
0.10×0.20×0.20 mm
Wavelength: Mo Kαradiation (0.71073 Å)
µ: 5.02 cm−1
Diractometer, scan mode: CCD area detector, φand ωscans
2θmax: 50.1°
N(hkl)measured,N(hkl)unique: 22224, 1472
Criterion for Iobs,N(hkl)gt :Iobs >2σ(Iobs), 7580
N(param)rened: 1202
Programs: Bruker data collection
and reduction
software [7–9], SHELX [10]
Source of material
A mixture of Co(NO3)2·6H2O (0.030 g, 0.1mmol) 3,3′,3′′-(2,4,6-
trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoic acid (TTA)
(0.036 g 0.1 mmol), 1,10-phenanthroline (phen) (0.020 g,
0.1 mmol), NaOH (0.2 M, 1.5 mL) and H2O (10 mL) was
stirred for about 30 min. The resulting solution was sealed
in a Teon-lined stainless autoclave and heated to 373 K
for 3 days. The bottle was cooled to ambient temperature
spontaneously. Red single crystals (about 66%, based on
Co input) were recovered by vacuum ltration, drying
in air.
Experimental details
The C-bound H atoms were geometrically placed (C—H =0.93,
0.97 Å) and rened as riding with Uiso(H) =1.2Ueq(C).
The O-bound H atoms were geometrically placed (O—
H=0.82 Å) and rened as riding with Uiso(H) =1.5Ueq(O).
Results and discussion
In recent years, extensive eorts have been focused on the
rational design and controlled synthesis of coordination
polymers, owing to their intriguing topological structures
©2016 Guang-Jie He et al., published by De Gruyter.
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

186 |He et al.: C72H82 Co2N16O42
Table 2: Fractional atomic coordinates and isotropic or equivalent
isotropic displacement parameters (Å2).
Atom Site x y z Uiso
H(1) 2i0.9032 −0.0372 0.1503 0.051
H(2) 2i0.9997 0.0368 0.1219 0.058
H(3) 2i0.9827 0.1392 0.0022 0.057
H(5) 2i0.8960 0.2214 −0.1356 0.062
H(6) 2i0.7822 0.2452 −0.2202 0.073
H(8) 2i0.6444 0.2155 −0.2492 0.092
H(9A) 2i0.5500 0.1430 −0.2045 0.091
H(10) 2i0.5685 0.0569 −0.0772 0.072
H(14A) 2i0.5390 0.1828 0.1887 0.050
H(14B) 2i0.4402 0.1845 0.1759 0.050
H(15A) 2i0.5210 0.2725 0.0574 0.061
H(15B) 2i0.4210 0.2764 0.0466 0.061
H(17A) 2i0.4732 0.5157 0.2154 0.091
H(17B) 2i0.5609 0.4537 0.1833 0.091
H(18A) 2i0.4292 0.6377 0.0982 0.087
H(18B) 2i0.5215 0.5757 0.0700 0.087
H(21A) 2i0.1571 0.4672 0.1588 0.097
H(21B) 2i0.1767 0.5315 0.1936 0.097
H(26A) 2i0.8415 0.1942 0.2263 0.070
H(26B) 2i0.7434 0.2814 0.2185 0.070
H(27A) 2i0.8280 0.2419 0.0920 0.055
H(27B) 2i0.7343 0.3327 0.0872 0.055
H(29A) 2i1.1302 0.3007 0.1911 0.059
H(29B) 2i1.1149 0.2102 0.2187 0.059
H(30A) 2i1.1530 0.2899 0.0725 0.064
H(30B) 2i1.1316 0.2032 0.0964 0.064
H(33A) 2i0.7617 0.6045 0.0631 0.060
H(33B) 2i0.8635 0.5985 0.0707 0.060
H(34A) 2i0.7608 0.5630 0.1949 0.063
H(34B) 2i0.8661 0.5470 0.2062 0.063
H(38A) 2i0.5847 −0.0807 0.4354 0.051
H(38B) 2i0.5555 −0.1453 0.4097 0.051
H(39A) 2i0.5152 0.0411 0.3188 0.049
H(39B) 2i0.4915 −0.0235 0.2887 0.049
H(41A) 2i0.2855 0.2283 0.4365 0.046
H(41B) 2i0.1851 0.2302 0.4385 0.046
H(42A) 2i0.2498 0.3143 0.3058 0.048
H(42B) 2i0.1512 0.3124 0.3049 0.048
H(45A) 2i0.1551 −0.0186 0.4157 0.050
H(45B) 2i0.2470 −0.1037 0.4090 0.050
H(46A) 2i0.1058 0.0412 0.2883 0.053
H(46B) 2i0.2063 −0.0234 0.2714 0.053
H(49) 2i0.3401 0.5863 0.3079 0.075
H(50) 2i0.5047 0.5283 0.3285 0.097
H(51) 2i0.5892 0.4131 0.4419 0.097
H(53) 2i0.5871 0.3065 0.5738 0.101
H(54) 2i0.5016 0.2674 0.6657 0.102
H(56) 2i0.3371 0.2908 0.7103 0.097
H(57) 2i0.1760 0.3626 0.6789 0.099
H(58) 2i0.1091 0.4692 0.5581 0.075
H(62A) 2i0.8355 0.3018 0.3370 0.064
H(62B) 2i0.9359 0.2312 0.3251 0.064
H(63A) 2i0.9683 0.1370 0.4502 0.057
H(63B) 2i0.8786 0.2121 0.4705 0.057
H(65A) 2i0.5730 0.1328 0.4461 0.074
Table 2: (continued)
Atom Site x y z Uiso
H(65B) 2i0.5825 0.2123 0.4646 0.074
H(66A) 2i0.5466 0.2155 0.3188 0.094
H(66B) 2i0.5723 0.2902 0.3316 0.094
H(3A) 2i0.7526 −0.1124 0.2175 0.209
H(2A) 2i0.6633 −0.0815 0.0958 0.209
H(1A) 2i0.8546 −0.1824 0.0410 0.209
H(24A) 2i−0.0062 0.6306 0.4063 0.209
H(22A) 2i0.0910 0.6506 0.2641 0.209
H(23A) 2i0.2001 0.6509 0.4596 0.209
H(22B) 2i0.1417 0.6417 0.2484 0.209
H(69A) 2i0.8567 −0.1250 0.4390 0.057
H(69B) 2i0.9513 −0.1158 0.4256 0.057
H(70A) 2i0.8052 −0.0562 0.3087 0.046
H(70B) 2i0.8943 −0.0374 0.2931 0.046
H(1B) 2i0.7690 −0.1304 −0.0107 0.074
H(2B) 2i0.6355 −0.1233 0.0932 0.065
H(3B) 2i0.7990 −0.1703 0.1798 0.058
H(7) 2i0.5909 0.7092 0.1188 0.110
H(9) 2i−0.0459 0.6434 0.1775 0.108
H(13) 2i0.6931 0.1380 0.1343 0.083
H(17) 2i1.3674 0.1151 0.1033 0.098
H(23B) 2i0.0944 0.6840 0.4529 0.080
H(24B) 2i0.0253 0.5423 0.3943 0.079
H(28) 2i0.0532 −0.1135 0.2635 0.085
H(31) 2i0.7886 −0.2084 0.3882 0.070
H(35) 2i0.3794 0.3131 0.2764 0.272
H(38) 2i0.9918 0.3931 0.3295 0.087
and potential applications [1–3]. Aromatic multicarboxy-
lates, especially benzene multi-carboxylates, including
1,3-benzenedicarboxylate, 1,3,5-benzenetricarboxylate and
1,2,4,5- benzenetetracarboxylate have been widely utilized
to create novel CPs [1–3]. Compared to these rigid ligands,
3,3′,3′′-(2,4,6-trioxo-1,3,5-triazinane-1,3,5-triyl)tripropanoic
acid (TTA) is semi-exible and longer ligand, and may
be good candidates for construction of CPs. In particular,
coordination polymers with exible ligands exhibit more
complex and unusual structures, as functional groups on
the ligands oer variable congurations. Some studies of
metal-organic networks based on TTA ligands were reported.
The results show that the ligand exhibits a special ability
to formulate the compounds, and can adopt dierent
coordination modes in dierent chemical environments [4–
6]. Most of these compounds have a 2D or 3D structure.
In this paper, we select TTA as spacer to obtain a cobalt
complex.
There are two crystallographically independent cobalt(II)
ions in the structure. Both the Col and Co2 ions are six-
coordinated by three oxygen atoms from three aqua ligands,
two nitrogen atoms frombidentate chelating phen ligand, and
one oxygen atom from one TTA ligand. Their coordination

He et al.: C72H82 Co2N16O42 |187
Table 3: Atomic displacement parameters (Å2).
Atom Site x y z U11 U22 U33 U12 U13 U23
Co(1) 2i0.72001(5) −0.02489(5) 0.06879(4) 0.0311(4) 0.0329(5) 0.0414(5) −0.0160(4) 0.0063(4) −0.0176(4)
Co(2) 2i0.17706(6) 0.55117(5) 0.40345(5) 0.0387(5) 0.0298(5) 0.0429(5) −0.0168(4) 0.0057(4) −0.0147(4)
C(1) 2i0.8933(4) 0.0070(4) 0.1019(4) 0.038(4) 0.043(4) 0.056(4) −0.021(3) 0.010(3) −0.025(3)
C(2) 2i0.9532(5) 0.0501(5) 0.0848(4) 0.050(4) 0.058(4) 0.053(5) −0.030(4) 0.006(3) −0.030(4)
C(3) 2i0.9426(4) 0.1109(5) 0.0141(4) 0.037(4) 0.063(5) 0.066(5) −0.032(4) 0.019(3) −0.040(4)
C(4) 2i0.8714(4) 0.1322(4) −0.0420(4) 0.039(4) 0.031(3) 0.058(4) −0.018(3) 0.014(3) −0.021(3)
C(5) 2i0.8571(5) 0.1922(4) −0.1197(4) 0.054(4) 0.035(4) 0.069(5) −0.025(3) 0.015(4) −0.016(4)
C(6) 2i0.7885(5) 0.2072(5) −0.1698(4) 0.068(5) 0.043(4) 0.055(5) −0.023(4) 0.006(4) 0.000(4)
C(7) 2i0.7251(5) 0.1664(4) −0.1478(4) 0.052(4) 0.043(4) 0.041(4) −0.017(4) 0.001(3) −0.002(3)
C(8) 2i0.6533(6) 0.1787(6) −0.1981(4) 0.078(6) 0.080(6) 0.051(5) −0.033(5) −0.015(4) −0.002(4)
C(9) 2i0.5970(6) 0.1364(6) −0.1714(5) 0.075(6) 0.084(6) 0.056(5) −0.038(5) −0.023(4) −0.005(5)
C(10) 2i0.6094(5) 0.0832(5) −0.0948(4) 0.050(4) 0.062(5) 0.066(5) −0.029(4) −0.014(4) −0.015(4)
C(11) 2i0.7352(4) 0.1089(4) −0.0726(4) 0.033(3) 0.033(4) 0.045(4) −0.008(3) 0.001(3) −0.014(3)
C(12) 2i0.8120(4) 0.0888(4) −0.0187(3) 0.028(3) 0.029(3) 0.043(4) −0.008(3) 0.004(3) −0.015(3)
C(13) 2i0.5443(4) 0.1009(4) 0.1275(4) 0.028(3) 0.033(4) 0.057(4) −0.010(3) 0.003(3) −0.019(3)
C(14) 2i0.4956(4) 0.1851(4) 0.1521(3) 0.036(4) 0.038(4) 0.058(4) −0.017(3) 0.005(3) −0.025(3)
C(15) 2i0.4654(5) 0.2744(4) 0.0822(4) 0.047(4) 0.041(4) 0.066(5) −0.012(3) 0.012(3) −0.032(4)
C(16) 2i0.4784(5) 0.3947(5) 0.1172(5) 0.038(4) 0.043(4) 0.110(7) −0.018(4) 0.011(4) −0.036(4)
C(17) 2i0.4958(5) 0.5036(5) 0.1697(5) 0.068(5) 0.071(6) 0.111(7) −0.045(5) 0.004(5) −0.039(5)
C(18) 2i0.4944(5) 0.5886(5) 0.1143(5) 0.067(5) 0.065(5) 0.104(7) −0.041(5) 0.007(5) −0.035(5)
C(19) 2i0.5518(5) 0.6212(6) 0.1497(5) 0.065(5) 0.064(5) 0.080(6) −0.044(5) 0.015(5) −0.035(5)
C(20) 2i0.3407(6) 0.5096(6) 0.1494(7) 0.048(5) 0.071(6) 0.24(1) −0.020(5) 0.031(6) −0.107(8)
C(21) 2i0.1815(6) 0.5127(6) 0.1497(5) 0.095(7) 0.102(7) 0.084(7) −0.070(6) 0.018(5) −0.044(6)
C(22) 2i0.1341(6) 0.5910(6) 0.0823(5) 0.073(6) 0.078(6) 0.082(6) −0.035(5) −0.025(5) 0.012(5)
C(23) 2i0.0261(6) 0.6457(6) 0.1030(6) 0.053(5) 0.069(6) 0.094(7) −0.032(5) 0.011(5) −0.050(6)
C(24) 2i0.3238(5) 0.3963(5) 0.1069(5) 0.040(4) 0.047(4) 0.119(7) −0.015(4) 0.005(4) −0.050(5)
C(25) 2i0.7293(4) 0.1776(4) 0.1976(4) 0.031(4) 0.040(4) 0.054(5) −0.012(3) 0.003(3) −0.019(4)
C(26) 2i0.7799(5) 0.2353(5) 0.1954(4) 0.052(4) 0.065(5) 0.082(6) −0.037(4) 0.007(4) −0.041(4)
C(27) 2i0.7955(4) 0.2865(4) 0.1173(4) 0.035(4) 0.042(4) 0.078(5) −0.026(3) 0.008(3) −0.030(4)
C(28) 2i0.9496(4) 0.2784(5) 0.1446(4) 0.041(4) 0.039(4) 0.059(5) −0.018(3) 0.012(3) −0.024(3)
C(29) 2i1.1056(4) 0.2652(5) 0.1750(4) 0.039(4) 0.056(4) 0.065(5) −0.024(3) 0.007(3) −0.032(4)
C(30) 2i1.1593(4) 0.2348(5) 0.1148(4) 0.030(4) 0.073(5) 0.062(5) −0.018(3) 0.006(3) −0.037(4)
C(31) 2i1.2630(4) 0.1699(4) 0.1424(4) 0.036(4) 0.045(4) 0.055(5) −0.018(3) 0.007(3) −0.025(4)
C(32) 2i0.9650(4) 0.4201(4) 0.1263(4) 0.037(4) 0.044(4) 0.077(5) −0.020(3) 0.009(3) −0.036(4)
C(33) 2i0.8222(5) 0.5718(4) 0.0955(4) 0.053(4) 0.027(3) 0.071(5) −0.016(3) 0.002(4) −0.021(3)
C(34) 2i0.8065(5) 0.5846(4) 0.1722(4) 0.058(4) 0.034(4) 0.066(5) −0.020(3) 0.005(4) −0.018(3)
C(35) 2i0.7696(5) 0.6876(5) 0.1623(4) 0.062(5) 0.037(4) 0.052(5) −0.023(4) 0.011(4) −0.016(3)
C(36) 2i0.8078(5) 0.4299(5) 0.1060(4) 0.039(4) 0.048(4) 0.081(5) −0.024(4) 0.007(4) −0.037(4)
C(37) 2i0.6659(4) −0.1293(4) 0.3583(4) 0.032(4) 0.043(4) 0.053(4) −0.018(3) 0.005(3) −0.024(3)
C(38) 2i0.5748(4) −0.0957(4) 0.3920(3) 0.038(4) 0.044(4) 0.050(4) −0.022(3) 0.008(3) −0.018(3)
C(39) 2i0.4971(4) −0.0094(4) 0.3335(3) 0.028(3) 0.041(4) 0.054(4) −0.013(3) 0.011(3) −0.022(3)
C(40) 2i0.3703(4) 0.1043(4) 0.3773(4) 0.034(4) 0.036(4) 0.058(4) −0.015(3) 0.004(3) −0.022(3)
C(41) 2i0.2362(4) 0.2279(4) 0.4076(3) 0.039(4) 0.028(3) 0.055(4) −0.016(3) 0.008(3) −0.023(3)
C(42) 2i0.1980(4) 0.3144(4) 0.3353(3) 0.039(4) 0.030(3) 0.053(4) −0.013(3) 0.004(3) −0.022(3)
C(43) 2i0.1524(5) 0.4040(4) 0.3531(3) 0.047(4) 0.033(4) 0.047(4) −0.021(3) 0.004(3) −0.013(3)
C(44) 2i0.2175(4) 0.0997(4) 0.3906(3) 0.034(4) 0.030(3) 0.048(4) −0.017(3) 0.001(3) −0.014(3)
C(45) 2i0.2050(4) −0.0370(4) 0.3842(3) 0.050(4) 0.030(3) 0.053(4) −0.025(3) 0.004(3) −0.013(3)
C(46) 2i0.1603(4) −0.0207(4) 0.3074(4) 0.040(4) 0.033(4) 0.062(5) −0.021(3) 0.001(3) −0.013(3)
C(47) 2i0.1290(4) −0.0946(5) 0.3152(4) 0.040(4) 0.043(4) 0.055(5) −0.024(3) 0.001(3) −0.019(4)
C(48) 2i0.3502(4) −0.0222(4) 0.3590(3) 0.031(3) 0.029(3) 0.048(4) −0.014(3) 0.003(3) −0.014(3)
C(49) 2i0.3732(6) 0.5416(5) 0.3549(4) 0.080(6) 0.066(5) 0.063(5) −0.048(5) 0.018(4) −0.031(4)
C(50) 2i0.4732(6) 0.5058(7) 0.3667(6) 0.071(6) 0.102(7) 0.128(9) −0.065(6) 0.043(6) −0.079(7)
C(51) 2i0.5231(6) 0.4385(6) 0.4340(6) 0.044(5) 0.087(7) 0.141(9) −0.025(5) 0.016(6) −0.084(7)
C(52) 2i0.4735(5) 0.4077(5) 0.4920(5) 0.046(5) 0.060(5) 0.094(6) −0.018(4) 0.002(5) −0.055(5)
C(53) 2i0.5209(6) 0.3365(6) 0.5643(6) 0.065(6) 0.066(6) 0.115(9) −0.006(5) −0.028(6) −0.053(6)
C(54) 2i0.4695(7) 0.3129(5) 0.6187(6) 0.095(8) 0.042(5) 0.089(7) −0.011(5) −0.046(6) −0.013(5)
C(55) 2i0.3683(6) 0.3548(5) 0.6073(4) 0.079(6) 0.048(5) 0.057(5) −0.024(4) −0.021(5) −0.019(4)
C(56) 2i0.3096(8) 0.3340(6) 0.6615(5) 0.129(8) 0.064(6) 0.044(5) −0.050(6) 0.001(6) −0.003(4)
C(57) 2i0.2147(7) 0.3760(6) 0.6432(5) 0.114(8) 0.090(7) 0.055(6) −0.067(6) 0.009(5) −0.010(5)
C(58) 2i0.1751(6) 0.4401(5) 0.5700(4) 0.078(5) 0.072(5) 0.053(5) −0.050(5) 0.019(4) −0.020(4)
C(59) 2i0.3203(5) 0.4212(4) 0.5347(4) 0.063(5) 0.035(4) 0.047(4) −0.023(4) −0.005(4) −0.017(3)
C(60) 2i0.3750(5) 0.4484(4) 0.4769(4) 0.048(4) 0.035(4) 0.063(5) −0.017(3) −0.005(4) −0.027(4)
C(61) 2i0.9453(4) 0.3154(4) 0.3786(4) 0.041(4) 0.041(4) 0.066(5) −0.021(3) 0.012(4) −0.023(4)
C(62) 2i0.9009(5) 0.2597(5) 0.3606(4) 0.052(4) 0.058(5) 0.064(5) −0.036(4) 0.005(4) −0.024(4)
C(63) 2i0.9027(4) 0.1847(4) 0.4319(4) 0.043(4) 0.048(4) 0.065(5) −0.027(3) 0.000(3) −0.026(4)
C(64) 2i0.7497(5) 0.1824(5) 0.4268(4) 0.043(4) 0.051(4) 0.069(5) −0.028(4) 0.013(3) −0.036(4)

188 |He et al.: C72H82 Co2N16O42
Table 3: (continued)
Atom Site x y z U11 U22 U33 U12 U13 U23
C(65) 2i0.5958(4) 0.1798(5) 0.4288(5) 0.036(4) 0.077(5) 0.110(7) −0.036(4) 0.041(4) −0.066(5)
C(66) 2i0.5448(5) 0.2476(5) 0.3533(5) 0.035(4) 0.059(5) 0.141(8) −0.020(4) 0.003(5) −0.037(6)
C(67) 2i0.4360(9) 0.3040(8) 0.370(1) 0.07(1) 0.055(7) 0.37(3) −0.044(7) −0.08(1) −0.01(1)
C(68) 2i0.7409(4) 0.0444(4) 0.4216(3) 0.048(4) 0.042(4) 0.046(4) −0.026(3) 0.008(3) −0.021(3)
C(69) 2i0.8839(5) −0.0861(4) 0.4072(3) 0.056(4) 0.032(4) 0.058(5) −0.020(3) 0.000(3) −0.018(3)
C(70) 2i0.8722(4) −0.0805(4) 0.3258(3) 0.038(4) 0.029(3) 0.042(4) −0.011(3) 0.000(3) −0.012(3)
C(71) 2i0.9281(4) −0.1764(4) 0.3193(4) 0.038(4) 0.028(3) 0.049(4) −0.011(3) −0.005(3) −0.018(3)
C(72) 2i0.8922(5) 0.0534(4) 0.4106(3) 0.040(4) 0.045(4) 0.045(4) −0.022(3) 0.006(3) −0.022(3)
N(1) 2i0.8228(3) 0.0264(3) 0.0523(3) 0.026(3) 0.036(3) 0.043(3) −0.014(2) 0.002(2) −0.018(3)
N(2) 2i0.6777(3) 0.0686(3) −0.0458(3) 0.033(3) 0.041(3) 0.047(3) −0.017(3) 0.000(2) −0.016(3)
N(3) 2i0.4203(4) 0.3604(3) 0.1007(3) 0.031(3) 0.036(3) 0.104(5) −0.011(3) 0.008(3) −0.038(3)
N(4) 2i0.4344(4) 0.4716(4) 0.1394(4) 0.046(4) 0.057(4) 0.159(7) −0.026(3) 0.014(4) −0.067(4)
N(5) 2i0.2872(4) 0.4731(5) 0.1296(5) 0.035(4) 0.081(5) 0.25(1) −0.024(4) 0.024(5) −0.114(6)
N(6) 2i0.8528(3) 0.3340(3) 0.1220(3) 0.032(3) 0.034(3) 0.084(4) −0.015(3) 0.005(3) −0.034(3)
N(7) 2i1.0022(3) 0.3243(3) 0.1474(3) 0.031(3) 0.040(3) 0.071(4) −0.017(3) 0.008(3) −0.031(3)
N(8) 2i0.8665(3) 0.4701(3) 0.1072(3) 0.034(3) 0.033(3) 0.075(4) −0.016(2) 0.010(3) −0.031(3)
N(9) 2i0.2593(3) 0.0154(3) 0.3785(3) 0.033(3) 0.033(3) 0.053(3) −0.021(2) 0.007(2) −0.023(3)
N(10) 2i0.2758(3) 0.1401(3) 0.3914(3) 0.035(3) 0.027(3) 0.046(3) −0.015(2) 0.005(2) −0.017(2)
N(11) 2i0.4035(3) 0.0228(3) 0.3618(3) 0.027(3) 0.031(3) 0.052(3) −0.014(2) 0.006(2) −0.017(2)
N(12) 2i0.3249(4) 0.5143(3) 0.4079(3) 0.052(3) 0.039(3) 0.048(3) −0.027(3) 0.016(3) −0.023(3)
N(13) 2i0.2259(4) 0.4620(3) 0.5161(3) 0.047(3) 0.040(3) 0.050(4) −0.023(3) 0.008(3) −0.016(3)
N(14) 2i0.8453(3) 0.1393(3) 0.4207(3) 0.038(3) 0.040(3) 0.060(4) −0.022(3) 0.004(3) −0.026(3)
N(15) 2i0.6997(3) 0.1330(3) 0.4269(3) 0.039(3) 0.047(3) 0.062(4) −0.027(3) 0.015(3) −0.034(3)
N(16) 2i0.8370(3) 0.0077(3) 0.4138(3) 0.042(3) 0.033(3) 0.050(3) −0.020(3) 0.004(2) −0.019(3)
O(1) 2i0.8035(3) −0.1310(3) 0.0212(2) 0.047(3) 0.049(3) 0.059(3) −0.017(2) 0.006(2) −0.033(2)
O(2) 2i0.6153(3) −0.0679(3) 0.0658(3) 0.035(2) 0.034(2) 0.065(3) −0.016(2) 0.001(2) −0.022(2)
O(3) 2i0.7808(3) −0.1160(3) 0.1776(2) 0.041(2) 0.030(2) 0.042(3) −0.013(2) 0.006(2) −0.015(2)
O(4) 2i0.6297(3) 0.0772(3) 0.1147(2) 0.032(2) 0.036(2) 0.066(3) −0.017(2) 0.011(2) −0.032(2)
O(5) 2i0.4982(3) 0.0601(3) 0.1184(3) 0.026(2) 0.049(3) 0.112(4) −0.019(2) 0.014(2) −0.049(3)
O(6) 2i0.5792(4) 0.5930(4) 0.2155(3) 0.127(5) 0.118(5) 0.076(4) −0.097(4) 0.012(4) −0.030(4)
O(7) 2i0.5637(4) 0.6897(4) 0.0980(3) 0.082(4) 0.070(4) 0.089(4) −0.046(3) 0.003(3) −0.034(3)
O(8) 2i−0.0320(4) 0.7000(4) 0.0516(4) 0.059(4) 0.099(5) 0.091(5) −0.015(3) 0.015(3) −0.033(4)
O(9) 2i0.0110(3) 0.6274(4) 0.1749(3) 0.040(3) 0.056(3) 0.107(5) −0.004(3) −0.020(3) −0.037(3)
O(10) 2i0.5621(3) 0.3597(3) 0.1136(3) 0.033(3) 0.065(3) 0.157(6) −0.020(3) 0.010(3) −0.044(4)
O(11) 2i0.3057(4) 0.5732(4) 0.1762(5) 0.071(4) 0.101(5) 0.257(9) −0.027(4) 0.019(5) −0.129(6)
O(12) 2i0.2758(3) 0.3628(3) 0.0938(3) 0.044(3) 0.067(3) 0.163(6) −0.026(3) 0.010(3) −0.073(4)
O(13) 2i0.7236(3) 0.1672(3) 0.1320(3) 0.051(3) 0.065(3) 0.082(4) −0.039(3) 0.025(2) −0.047(3)
O(14) 2i0.7006(4) 0.1446(4) 0.2531(3) 0.080(4) 0.079(4) 0.060(4) −0.050(3) 0.012(3) −0.020(3)
O(15) 2i0.9859(3) 0.1940(3) 0.1612(3) 0.042(3) 0.042(3) 0.121(5) −0.017(2) 0.007(3) −0.039(3)
O(16) 2i1.2982(3) 0.1422(4) 0.2069(3) 0.043(3) 0.089(4) 0.064(4) −0.014(3) −0.005(3) −0.017(3)
O(17) 2i1.3107(3) 0.1490(4) 0.0869(3) 0.037(3) 0.085(4) 0.083(4) −0.017(3) 0.011(2) −0.056(3)
O(18) 2i1.0130(3) 0.4588(3) 0.1269(3) 0.046(3) 0.058(3) 0.146(5) −0.032(3) 0.014(3) −0.058(3)
O(19) 2i0.6827(3) 0.7420(3) 0.1392(3) 0.051(3) 0.034(3) 0.087(4) −0.018(2) 0.004(3) −0.025(3)
O(20) 2i0.8287(3) 0.7126(3) 0.1781(3) 0.048(3) 0.039(3) 0.075(3) −0.018(2) 0.008(2) −0.028(2)
O(21) 2i0.7219(3) 0.4760(3) 0.0909(3) 0.032(3) 0.049(3) 0.164(6) −0.013(2) −0.005(3) −0.048(3)
O(22) 2i0.1354(3) 0.6450(3) 0.2917(2) 0.083(3) 0.041(3) 0.039(3) −0.016(3) 0.008(2) −0.016(2)
O(23) 2i0.1456(3) 0.6688(3) 0.4360(3) 0.068(3) 0.046(3) 0.059(3) −0.030(3) 0.017(3) −0.030(2)
O(24) 2i0.0363(3) 0.5751(3) 0.4123(3) 0.045(3) 0.041(3) 0.082(4) −0.023(2) 0.011(2) −0.029(2)
O(25) 2i0.2070(3) 0.4351(3) 0.3675(2) 0.038(2) 0.043(3) 0.070(3) −0.021(2) 0.009(2) −0.033(2)
O(26) 2i0.0639(3) 0.4444(3) 0.3522(3) 0.038(3) 0.044(3) 0.105(4) −0.019(2) 0.010(3) −0.041(3)
O(27) 2i0.1341(3) 0.1348(3) 0.4010(3) 0.034(3) 0.049(3) 0.085(4) −0.020(2) 0.014(2) −0.033(3)
O(28) 2i0.0648(3) −0.0696(3) 0.2589(3) 0.066(3) 0.055(3) 0.062(3) −0.040(3) −0.003(3) −0.018(3)
O(29) 2i0.1610(4) −0.1694(3) 0.3651(3) 0.098(4) 0.040(3) 0.085(4) −0.044(3) −0.038(3) 0.008(3)
O(30) 2i0.3814(3) −0.0926(3) 0.3427(3) 0.042(3) 0.041(3) 0.092(4) −0.014(2) 0.007(2) −0.040(3)
O(31) 2i0.7401(3) −0.1956(3) 0.4090(2) 0.030(2) 0.045(3) 0.059(3) −0.012(2) 0.007(2) −0.018(2)
O(32) 2i0.6695(3) −0.0986(3) 0.2911(3) 0.043(3) 0.082(4) 0.044(3) −0.014(3) 0.011(2) −0.022(3)
O(33) 2i0.4182(3) 0.1419(3) 0.3789(3) 0.049(3) 0.064(3) 0.147(5) −0.040(3) 0.027(3) −0.061(3)
O(34) 2i0.4003(7) 0.310(1) 0.404(1) 0.095(7) 0.29(2) 0.60(3) −0.140(8) 0.19(1) −0.39(2)
O(35) 2i0.3967(6) 0.3471(7) 0.2873(7) 0.075(6) 0.115(7) 0.32(1) −0.052(5) 0.053(8) −0.031(9)
O(36) 2i0.7116(3) 0.2593(3) 0.4324(3) 0.052(3) 0.055(3) 0.126(5) −0.028(3) 0.023(3) −0.058(3)
O(37) 2i0.9572(4) 0.3166(4) 0.4414(3) 0.096(4) 0.089(4) 0.069(4) −0.069(3) 0.032(3) −0.049(3)
O(38) 2i0.9682(3) 0.3640(3) 0.3177(3) 0.063(3) 0.056(3) 0.070(3) −0.038(3) 0.004(3) −0.023(3)
O(39) 2i0.9752(3) 0.0195(3) 0.4028(3) 0.038(3) 0.063(3) 0.105(4) −0.025(3) 0.015(3) −0.048(3)
O(40) 2i0.9981(3) −0.1891(3) 0.2821(2) 0.036(2) 0.039(2) 0.060(3) −0.019(2) 0.007(2) −0.024(2)
O(41) 2i0.9033(3) −0.2387(3) 0.3519(2) 0.032(2) 0.032(2) 0.071(3) −0.013(2) 0.008(2) −0.022(2)
O(42) 2i0.6957(3) 0.0020(3) 0.4239(3) 0.060(3) 0.058(3) 0.084(4) −0.042(3) 0.019(3) −0.035(3)

He et al.: C72H82 Co2N16O42 |189
geometry can be described as a distorted octahedron. The
Co—N and Co—O bond distances are comparable to those
reported for other cobalt complexes. There are four unique
TTA anions in the asymmetric unit. Two carboxyl groups
of BTB ligand are protonated, so each TTA ligand carries a
charge of −1, satisfying the charge balance. Two BTB an-
ions do not participate in the coordination of the Co(II)
atoms. In comparable structures, TTA can adopt a µ5-mode
to bind metal centers [4, 5], and all carboxyl oxygen atoms
are involved in metal coordination. In the title compound,
the complex cations and dihydrogen TTA ligands align in
neat alternating mode, which is made possible by the well
matched ionic size, and interact with each other O—H· · · O
hydrogen bonds between the carboxyl groups and coordi-
nated water molecules resulting in the formation of in-
nite chains. Adjacent chains are linked by O—H· · · O hydro-
gen bonds formed between the carboxyl groups and coor-
dinated water molecules to create three dimensional net-
works.
Acknowledgements: This work was nancially supported
by the National Natural Science Foundation (No. 21371148
and 81401470), the nancial support from Key Scientic and
Technological Project of Henan Province (No. 122102310196)
and the nancial support from Education Project of Henan
Province (No. 12 A150019).
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