Tetra­propyl­ammonium trans-diamminetetra­nitro­cobaltate(III)

Vermani, B.K.; Sharma, R.P.; Gill, D.S.; Pretto, L.; Ferretti, V.

doi:10.1107/S1600536806034313

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Tetrapropylammonium trans-diamminetetranitrocobaltate(III)

B. K. Vermani, R. P. Sharma, D. S. Gill, L. Pretto and V. Ferretti

The Co^III title complex, [(C₃H₇)₄N][trans-Co(NH₃)₂(NO₂)₄], has been synthesized and crystallized from an acetone–water mixture. The asymmetric unit contains two cations and two anions. The X-ray structure determination revealed the presence of discrete ions interacting through weak hydrogen bonds and van der Waals interactions, as well as Coulombic interactions.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034313/bh2033sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034313/bh2033Isup2.hkl Contains datablock I

CCDC reference: 623986

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
R factor = 0.051
wR factor = 0.137
Data-to-parameter ratio = 19.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.80 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N14     ..       5.47 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co2    -   N21     ..       7.55 su
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Co1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N11
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N13
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N14
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Co2
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N22
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N23
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT480_ALERT_4_C Long H...A H-Bond Reported H42    ..  O221    ..       2.61 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H141   ..  O131    ..       2.63 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H192   ..  O141    ..       2.63 Ang.

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.00
           From the CIF: _reflns_number_total               9899
           Count of symmetry unique reflns         5584
           Completeness (_total/calc)            177.27%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4315
           Fraction of Friedel pairs measured     0.773
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: KappaCCD Server Software (Nonius, 1997); cell refinement: DENZO–SMN (Otwinowski & Minor, 1997); data reduction: DENZO–SMN; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97 and WinGX (Farrugia, 1999).

trans-diamminetetranitrocobalt(III) top

Crystal data top

(C₁₂H₂₈N)[Co(NO₂)₄(NH₃)₂]	D_x = 1.366 Mg m⁻³
M_r = 463.39	Melting point: 465 K
Orthorhombic, Pca2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2ac	Cell parameters from 22694 reflections
a = 23.4483 (1) Å	θ = 2–28°
b = 8.5304 (4) Å	µ = 0.81 mm⁻¹
c = 22.5347 (5) Å	T = 295 K
V = 4507.5 (2) Å³	Prism, yellow
Z = 8	0.45 × 0.29 × 0.17 mm
F(000) = 1968

Data collection top

Nonius KappaCCD diffractometer	7560 reflections with I > 2σ(I)
φ and ω scans	R_int = 0.044
Absorption correction: empirical (using intensity measurements) (SORTAV; Blessing,1995)	θ_max = 28°, θ_min = 1.7°
T_min = 0.768, T_max = 0.865	h = −30→28
22694 measured reflections	k = −10→11
9899 independent reflections	l = −29→29

Refinement top

Refinement on F²	1 restraint
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.051	w = 1/[σ²(F_o²) + (0.0814P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.137	(Δ/σ)_max = 0.001
S = 1.03	Δρ_max = 0.57 e Å⁻³
9899 reflections	Δρ_min = −0.65 e Å⁻³
518 parameters

Special details top

Experimental. IR (KBr, cm^-1): ν_as(NH₃^-) 3343, ν_s(NH₃^-) 3235, ν_as(NH₃) 1633, ν_as(–NO₂^-) 1422, ν_as(–NO₂^-) 1317. UV–Vis (nm): 352, 252. ¹H NMR (300 MHz, DMSO-d₆): δ 0.988 (12H, 4 CH₃), 1.65 (8H, 4 CH₂), 3.11 (8H, 4 CH₂—N), 3.88 (6H, 2 NH₃).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.322685 (19)	0.02128 (6)	0.237675 (19)	0.03675 (14)
N11	0.24779 (16)	−0.0167 (4)	0.27307 (18)	0.0476 (9)
O111	0.23407 (17)	−0.1484 (5)	0.28757 (19)	0.0898 (12)
O112	0.21243 (16)	0.0883 (5)	0.2779 (2)	0.0831 (11)
N12	0.35778 (17)	0.0268 (5)	0.31495 (19)	0.0536 (10)
O121	0.33666 (15)	0.1120 (5)	0.35422 (15)	0.0791 (10)
O122	0.40090 (17)	−0.0493 (5)	0.32535 (18)	0.0853 (11)
N13	0.39460 (15)	0.0639 (5)	0.19794 (15)	0.0530 (8)
O131	0.40796 (15)	0.2004 (5)	0.18442 (17)	0.0869 (11)
O132	0.42633 (17)	−0.0398 (6)	0.1838 (2)	0.0939 (14)
N14	0.28712 (16)	0.0148 (4)	0.1598 (2)	0.0431 (9)
O141	0.27411 (17)	0.1358 (4)	0.13333 (16)	0.0706 (10)
O142	0.2762 (2)	−0.1104 (5)	0.13542 (19)	0.0876 (13)
N15	0.30892 (15)	0.2445 (4)	0.24355 (18)	0.0541 (8)
H151	0.3331	0.2863	0.2696	0.065*
H152	0.2733	0.2610	0.2556	0.065*
H153	0.3141	0.2888	0.2082	0.065*
N16	0.33725 (17)	−0.1992 (4)	0.2332 (2)	0.0629 (10)
H161	0.3730	−0.2183	0.2442	0.075*
H162	0.3321	−0.2318	0.1960	0.075*
H163	0.3134	−0.2499	0.2571	0.075*
Co2	0.42385 (2)	0.49073 (5)	0.43113 (2)	0.03540 (14)
N21	0.35012 (16)	0.4568 (5)	0.46998 (18)	0.0552 (9)
O211	0.32044 (16)	0.5659 (5)	0.4843 (2)	0.0856 (12)
O212	0.33335 (14)	0.3224 (5)	0.48085 (18)	0.0820 (10)
N22	0.45911 (15)	0.5068 (4)	0.51005 (18)	0.0408 (9)
O221	0.47085 (15)	0.6356 (4)	0.53057 (16)	0.0654 (9)
O222	0.46943 (16)	0.3899 (4)	0.53895 (16)	0.0718 (10)
N23	0.49858 (17)	0.5222 (4)	0.39683 (19)	0.0498 (9)
O231	0.51319 (17)	0.6520 (4)	0.37761 (19)	0.0861 (11)
O232	0.53393 (15)	0.4162 (5)	0.39398 (19)	0.0819 (11)
N24	0.39035 (16)	0.4750 (5)	0.3528 (2)	0.0520 (10)
O241	0.34864 (18)	0.5504 (5)	0.33912 (18)	0.0835 (11)
O242	0.41156 (16)	0.3862 (4)	0.31544 (15)	0.0771 (9)
N25	0.40982 (16)	0.7146 (4)	0.42928 (19)	0.0559 (8)
H251	0.4358	0.7635	0.4513	0.067*
H252	0.3752	0.7343	0.4436	0.067*
H253	0.4120	0.7488	0.3920	0.067*
N26	0.43526 (14)	0.2641 (3)	0.4312 (2)	0.0518 (8)
H261	0.4464	0.2333	0.4671	0.062*
H262	0.4619	0.2391	0.4047	0.062*
H263	0.4027	0.2166	0.4219	0.062*
N1	0.08637 (12)	0.7347 (3)	0.19734 (12)	0.0385 (6)
C1	0.08666 (15)	0.8055 (4)	0.25922 (16)	0.0439 (8)
H11	0.0930	0.7215	0.2875	0.053*
H12	0.1190	0.8761	0.2620	0.053*
C2	0.03393 (19)	0.8944 (5)	0.2783 (2)	0.0580 (10)
H21	0.0238	0.9714	0.2484	0.070*
H22	0.0022	0.8226	0.2829	0.070*
C3	0.0463 (3)	0.9752 (6)	0.3366 (3)	0.0657 (15)
H31	0.0486	0.8984	0.3676	0.079*
H32	0.0162	1.0480	0.3453	0.079*
H33	0.0818	1.0305	0.3338	0.079*
C4	0.07824 (17)	0.8596 (4)	0.15014 (18)	0.0478 (9)
H41	0.0414	0.9086	0.1562	0.057*
H42	0.0773	0.8086	0.1117	0.057*
C5	0.1234 (3)	0.9873 (6)	0.1485 (3)	0.0696 (17)
H51	0.1215	1.0484	0.1847	0.084*
H52	0.1609	0.9397	0.1463	0.084*
C6	0.1151 (3)	1.0918 (8)	0.0969 (3)	0.114 (3)
H61	0.1439	1.1719	0.0972	0.137*
H62	0.0781	1.1395	0.0992	0.137*
H63	0.1180	1.0320	0.0610	0.137*
C7	0.14324 (16)	0.6522 (4)	0.19011 (17)	0.0447 (8)
H71	0.1734	0.7283	0.1964	0.054*
H72	0.1466	0.5737	0.2211	0.054*
C8	0.15327 (19)	0.5728 (6)	0.1308 (2)	0.0621 (11)
H81	0.1225	0.5003	0.1223	0.074*
H82	0.1545	0.6506	0.0994	0.074*
C9	0.2088 (2)	0.4864 (6)	0.1337 (3)	0.0733 (18)
H91	0.2393	0.5597	0.1401	0.088*
H92	0.2150	0.4315	0.0971	0.088*
H93	0.2078	0.4126	0.1659	0.088*
C10	0.03712 (15)	0.6201 (4)	0.19018 (16)	0.0407 (7)
H101	0.0018	0.6763	0.1971	0.049*
H102	0.0366	0.5841	0.1493	0.049*
C11	0.0380 (2)	0.4795 (5)	0.2298 (4)	0.0671 (15)
H111	0.0369	0.5128	0.2709	0.081*
H112	0.0730	0.4214	0.2236	0.081*
C12	−0.0133 (3)	0.3735 (6)	0.2167 (3)	0.0918 (18)
H121	−0.0163	0.2946	0.2470	0.110*
H122	−0.0083	0.3241	0.1788	0.110*
H123	−0.0475	0.4353	0.2162	0.110*
N2	0.15879 (11)	0.2372 (3)	0.47343 (13)	0.0384 (6)
C13	0.10227 (15)	0.1538 (4)	0.48034 (16)	0.0437 (8)
H131	0.0722	0.2305	0.4750	0.052*
H132	0.0989	0.0783	0.4483	0.052*
C14	0.09141 (19)	0.0693 (6)	0.53759 (19)	0.0576 (11)
H141	0.0889	0.1448	0.5697	0.069*
H142	0.1230	−0.0006	0.5460	0.069*
C15	0.0368 (3)	−0.0241 (7)	0.5344 (4)	0.082 (2)
H155	0.0416	−0.1101	0.5074	0.098*
H156	0.0064	0.0422	0.5207	0.098*
H157	0.0276	−0.0637	0.5731	0.098*
C16	0.16644 (16)	0.3582 (4)	0.52211 (18)	0.0470 (9)
H164	0.2036	0.4064	0.5173	0.056*
H165	0.1664	0.3044	0.5600	0.056*
C17	0.1218 (3)	0.4875 (6)	0.5243 (3)	0.0738 (19)
H171	0.1229	0.5475	0.4878	0.089*
H172	0.0841	0.4417	0.5282	0.089*
C18	0.1335 (3)	0.5945 (7)	0.5766 (3)	0.104 (2)
H181	0.1692	0.6473	0.5707	0.124*
H182	0.1353	0.5334	0.6123	0.124*
H183	0.1035	0.6704	0.5798	0.124*
C19	0.20811 (15)	0.1219 (4)	0.47952 (18)	0.0464 (8)
H191	0.2434	0.1793	0.4741	0.056*
H192	0.2081	0.0818	0.5198	0.056*
C20	0.2083 (2)	−0.0146 (5)	0.4379 (3)	0.0647 (14)
H201	0.1735	−0.0746	0.4429	0.078*
H202	0.2098	0.0227	0.3973	0.078*
C21	0.2585 (3)	−0.1162 (7)	0.4502 (3)	0.0941 (18)
H211	0.2928	−0.0549	0.4474	0.113*
H212	0.2599	−0.1996	0.4216	0.113*
H213	0.2554	−0.1596	0.4893	0.113*
C22	0.15751 (16)	0.3116 (5)	0.41221 (16)	0.0461 (8)
H221	0.1505	0.2298	0.3832	0.055*
H222	0.1255	0.3836	0.4106	0.055*
C23	0.21094 (18)	0.3997 (6)	0.3940 (2)	0.0619 (12)
H231	0.2210	0.4757	0.4243	0.074*
H232	0.2425	0.3272	0.3894	0.074*
C24	0.1991 (3)	0.4821 (7)	0.3359 (3)	0.0791 (19)
H241	0.2337	0.5289	0.3214	0.095*
H242	0.1709	0.5621	0.3419	0.095*
H243	0.1853	0.4075	0.3074	0.095*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0336 (3)	0.0460 (2)	0.0306 (3)	−0.00601 (18)	−0.0045 (2)	0.0025 (3)
N11	0.0410 (18)	0.070 (2)	0.031 (2)	−0.0134 (17)	0.0015 (16)	−0.0013 (14)
O111	0.079 (3)	0.083 (3)	0.107 (3)	−0.039 (2)	0.017 (2)	0.021 (2)
O112	0.058 (2)	0.093 (3)	0.098 (3)	0.011 (2)	0.0196 (19)	−0.002 (2)
N12	0.059 (2)	0.069 (2)	0.033 (2)	−0.0261 (19)	−0.0137 (18)	0.0135 (17)
O121	0.086 (2)	0.105 (3)	0.0469 (18)	−0.027 (2)	−0.0087 (17)	−0.0107 (18)
O122	0.068 (2)	0.118 (3)	0.070 (3)	0.002 (2)	−0.0342 (19)	0.029 (2)
N13	0.0390 (18)	0.079 (3)	0.0408 (19)	−0.0036 (19)	−0.0056 (14)	0.0020 (18)
O131	0.073 (2)	0.095 (3)	0.093 (3)	−0.037 (2)	0.0236 (19)	−0.005 (2)
O132	0.066 (3)	0.119 (3)	0.097 (4)	0.034 (2)	0.014 (2)	0.020 (3)
N14	0.0406 (18)	0.050 (2)	0.039 (2)	0.0000 (13)	−0.0006 (16)	−0.0045 (13)
O141	0.099 (3)	0.066 (2)	0.047 (2)	0.0044 (18)	−0.0241 (17)	0.0086 (16)
O142	0.123 (3)	0.076 (2)	0.064 (2)	0.017 (2)	−0.047 (2)	−0.0253 (19)
N15	0.0629 (19)	0.0512 (18)	0.048 (2)	−0.0063 (15)	−0.0081 (19)	−0.0023 (17)
N16	0.077 (2)	0.0440 (17)	0.068 (2)	0.0085 (16)	−0.023 (2)	0.0048 (18)
Co2	0.0326 (2)	0.0443 (3)	0.0293 (3)	−0.00343 (17)	−0.0043 (2)	0.0030 (2)
N21	0.0420 (19)	0.076 (2)	0.048 (2)	0.0024 (19)	−0.0085 (17)	0.0142 (19)
O211	0.065 (2)	0.097 (3)	0.095 (3)	0.026 (2)	0.0270 (19)	0.012 (3)
O212	0.062 (2)	0.086 (2)	0.098 (3)	−0.0247 (18)	0.0170 (18)	0.021 (2)
N22	0.0359 (17)	0.058 (2)	0.029 (2)	−0.0008 (13)	−0.0063 (15)	−0.0017 (12)
O221	0.081 (2)	0.064 (2)	0.051 (2)	−0.0068 (17)	−0.0145 (16)	−0.0208 (15)
O222	0.096 (3)	0.066 (2)	0.053 (2)	−0.0033 (18)	−0.0327 (18)	0.0176 (17)
N23	0.0408 (19)	0.065 (2)	0.043 (2)	−0.0120 (17)	−0.0027 (17)	−0.0096 (16)
O231	0.085 (3)	0.075 (3)	0.098 (3)	−0.031 (2)	0.022 (2)	0.008 (2)
O232	0.0491 (19)	0.097 (3)	0.100 (3)	0.0009 (19)	0.0200 (19)	−0.003 (2)
N24	0.048 (2)	0.069 (2)	0.040 (3)	−0.0172 (18)	−0.0079 (18)	0.0102 (17)
O241	0.079 (3)	0.106 (3)	0.066 (2)	0.002 (2)	−0.030 (2)	0.018 (2)
O242	0.087 (2)	0.099 (3)	0.0452 (18)	−0.023 (2)	−0.0043 (16)	−0.0148 (17)
N25	0.065 (2)	0.0511 (18)	0.0513 (19)	0.0034 (16)	−0.005 (2)	0.0074 (17)
N26	0.061 (2)	0.0422 (16)	0.053 (2)	−0.0053 (14)	−0.0020 (19)	0.0008 (17)
N1	0.0361 (14)	0.0394 (15)	0.0398 (16)	0.0047 (12)	−0.0042 (12)	−0.0016 (11)
C1	0.0412 (19)	0.048 (2)	0.043 (2)	0.0013 (16)	−0.0074 (15)	−0.0076 (14)
C2	0.055 (2)	0.062 (3)	0.058 (2)	0.009 (2)	−0.0045 (19)	−0.016 (2)
C3	0.068 (3)	0.077 (3)	0.051 (3)	0.004 (3)	0.006 (3)	−0.023 (2)
C4	0.049 (2)	0.045 (2)	0.049 (2)	0.0029 (17)	−0.0104 (17)	−0.0011 (16)
C5	0.067 (3)	0.063 (3)	0.080 (5)	−0.016 (2)	−0.019 (3)	0.019 (2)
C6	0.114 (5)	0.089 (5)	0.139 (6)	−0.045 (4)	−0.037 (4)	0.059 (4)
C7	0.0397 (18)	0.050 (2)	0.045 (2)	−0.0009 (16)	−0.0027 (15)	−0.0009 (15)
C8	0.050 (2)	0.084 (3)	0.053 (2)	0.015 (2)	0.001 (2)	−0.010 (2)
C9	0.054 (3)	0.107 (5)	0.059 (4)	0.026 (3)	0.004 (3)	−0.016 (2)
C10	0.0387 (18)	0.0444 (19)	0.0390 (18)	−0.0027 (15)	−0.0011 (14)	−0.0059 (14)
C11	0.067 (3)	0.057 (3)	0.077 (4)	−0.016 (2)	−0.006 (3)	0.006 (2)
C12	0.110 (5)	0.069 (3)	0.097 (4)	−0.040 (3)	0.006 (3)	−0.002 (3)
N2	0.0366 (14)	0.0419 (15)	0.0366 (15)	−0.0013 (12)	−0.0059 (12)	0.0025 (11)
C13	0.0364 (18)	0.053 (2)	0.042 (2)	−0.0067 (15)	−0.0044 (15)	−0.0039 (16)
C14	0.053 (2)	0.066 (3)	0.053 (3)	−0.015 (2)	0.001 (2)	0.005 (2)
C15	0.057 (3)	0.080 (4)	0.108 (6)	−0.021 (3)	0.000 (3)	0.020 (3)
C16	0.044 (2)	0.047 (2)	0.050 (2)	−0.0008 (16)	−0.0169 (16)	−0.0075 (16)
C17	0.072 (4)	0.061 (3)	0.088 (5)	0.015 (2)	−0.026 (3)	−0.017 (2)
C18	0.122 (5)	0.077 (4)	0.112 (5)	0.026 (4)	−0.020 (4)	−0.046 (4)
C19	0.0352 (18)	0.049 (2)	0.055 (2)	0.0014 (16)	0.0005 (16)	0.0121 (17)
C20	0.075 (3)	0.069 (3)	0.050 (3)	0.023 (2)	0.004 (3)	−0.006 (2)
C21	0.103 (4)	0.073 (3)	0.106 (4)	0.041 (3)	0.014 (3)	0.008 (3)
C22	0.046 (2)	0.053 (2)	0.0391 (19)	−0.0034 (17)	−0.0068 (15)	0.0098 (15)
C23	0.050 (2)	0.075 (3)	0.060 (3)	−0.008 (2)	−0.0122 (19)	0.027 (2)
C24	0.078 (4)	0.077 (4)	0.082 (5)	−0.001 (3)	−0.003 (3)	0.036 (3)

Geometric parameters (Å, º) top

Co1—N11	1.956 (4)	C6—H62	0.9600
Co1—N12	1.927 (4)	C6—H63	0.9600
Co1—N13	1.943 (4)	C7—C8	1.516 (6)
Co1—N14	1.944 (4)	C7—H71	0.9700
Co1—N15	1.936 (3)	C7—H72	0.9700
Co1—N16	1.914 (3)	C8—C9	1.498 (7)
N11—O111	1.213 (5)	C8—H81	0.9700
N11—O112	1.226 (5)	C8—H82	0.9700
N12—O122	1.224 (6)	C9—H91	0.9600
N12—O121	1.248 (6)	C9—H92	0.9600
N13—O132	1.199 (6)	C9—H93	0.9600
N13—O131	1.244 (5)	C10—C11	1.495 (7)
N14—O142	1.228 (5)	C10—H101	0.9700
N14—O141	1.230 (5)	C10—H102	0.9700
N15—H151	0.8900	C11—C12	1.533 (7)
N15—H152	0.8900	C11—H111	0.9700
N15—H153	0.8900	C11—H112	0.9700
N16—H161	0.8900	C12—H121	0.9600
N16—H162	0.8900	C12—H122	0.9600
N16—H163	0.8900	C12—H123	0.9600
Co2—N21	1.959 (4)	N2—C13	1.512 (4)
Co2—N22	1.966 (4)	N2—C16	1.517 (4)
Co2—N23	1.934 (4)	N2—C19	1.524 (4)
Co2—N24	1.937 (4)	N2—C22	1.519 (4)
Co2—N25	1.938 (3)	C13—C14	1.499 (5)
Co2—N26	1.951 (3)	C13—H131	0.9700
N21—O211	1.206 (5)	C13—H132	0.9700
N21—O212	1.236 (5)	C14—C15	1.511 (7)
N22—O222	1.215 (4)	C14—H141	0.9700
N22—O221	1.223 (4)	C14—H142	0.9700
N23—O232	1.228 (5)	C15—H155	0.9600
N23—O231	1.238 (5)	C15—H156	0.9600
N24—O241	1.210 (5)	C15—H157	0.9600
N24—O242	1.237 (5)	C16—C17	1.521 (6)
N25—H251	0.8900	C16—H164	0.9700
N25—H252	0.8900	C16—H165	0.9700
N25—H253	0.8900	C17—C18	1.514 (8)
N26—H261	0.8900	C17—H171	0.9700
N26—H262	0.8900	C17—H172	0.9700
N26—H263	0.8900	C18—H181	0.9600
N1—C1	1.520 (4)	C18—H182	0.9600
N1—C4	1.517 (5)	C18—H183	0.9600
N1—C7	1.517 (4)	C19—C20	1.495 (7)
N1—C10	1.522 (4)	C19—H191	0.9700
C1—C2	1.513 (5)	C19—H192	0.9700
C1—H11	0.9700	C20—C21	1.489 (7)
C1—H12	0.9700	C20—H201	0.9700
C2—C3	1.511 (7)	C20—H202	0.9700
C2—H21	0.9700	C21—H211	0.9600
C2—H22	0.9700	C21—H212	0.9600
C3—H31	0.9600	C21—H213	0.9600
C3—H32	0.9600	C22—C23	1.517 (5)
C3—H33	0.9600	C22—H221	0.9700
C4—C5	1.519 (6)	C22—H222	0.9700
C4—H41	0.9700	C23—C24	1.513 (7)
C4—H42	0.9700	C23—H231	0.9700
C5—C6	1.477 (8)	C23—H232	0.9700
C5—H51	0.9700	C24—H241	0.9600
C5—H52	0.9700	C24—H242	0.9600
C6—H61	0.9600	C24—H243	0.9600

N16—Co1—N12	89.75 (19)	C5—C6—H63	109.5
N16—Co1—N15	178.9 (2)	H61—C6—H63	109.5
N12—Co1—N15	89.18 (18)	H62—C6—H63	109.5
N16—Co1—N13	90.25 (19)	C8—C7—N1	116.0 (3)
N12—Co1—N13	92.36 (16)	C8—C7—H71	108.3
N15—Co1—N13	89.56 (17)	N1—C7—H71	108.3
N16—Co1—N14	90.04 (17)	C8—C7—H72	108.3
N12—Co1—N14	179.74 (16)	N1—C7—H72	108.3
N15—Co1—N14	91.03 (15)	H71—C7—H72	107.4
N13—Co1—N14	87.79 (16)	C9—C8—C7	108.4 (4)
N16—Co1—N11	91.09 (17)	C9—C8—H81	110.0
N12—Co1—N11	91.09 (18)	C7—C8—H81	110.0
N15—Co1—N11	89.17 (16)	C9—C8—H82	110.0
N13—Co1—N11	176.30 (17)	C7—C8—H82	110.0
N14—Co1—N11	88.76 (16)	H81—C8—H82	108.4
O111—N11—O112	118.3 (4)	C8—C9—H91	109.5
O111—N11—Co1	120.1 (3)	C8—C9—H92	109.5
O112—N11—Co1	121.5 (3)	H91—C9—H92	109.5
O122—N12—O121	120.1 (4)	C8—C9—H93	109.5
O122—N12—Co1	120.9 (4)	H91—C9—H93	109.5
O121—N12—Co1	119.0 (3)	H92—C9—H93	109.5
O132—N13—O131	118.0 (4)	C11—C10—N1	116.2 (3)
O132—N13—Co1	121.5 (4)	C11—C10—H101	108.2
O131—N13—Co1	120.4 (3)	N1—C10—H101	108.2
O142—N14—O141	117.5 (5)	C11—C10—H102	108.2
O142—N14—Co1	121.2 (3)	N1—C10—H102	108.2
O141—N14—Co1	121.3 (3)	H101—C10—H102	107.4
Co1—N15—H151	109.5	C10—C11—C12	110.3 (5)
Co1—N15—H152	109.5	C10—C11—H111	109.6
H151—N15—H152	109.5	C12—C11—H111	109.6
Co1—N15—H153	109.5	C10—C11—H112	109.6
H151—N15—H153	109.5	C12—C11—H112	109.6
H152—N15—H153	109.5	H111—C11—H112	108.1
Co1—N16—H161	109.5	C11—C12—H121	109.5
Co1—N16—H162	109.5	C11—C12—H122	109.5
H161—N16—H162	109.5	H121—C12—H122	109.5
Co1—N16—H163	109.5	C11—C12—H123	109.5
H161—N16—H163	109.5	H121—C12—H123	109.5
H162—N16—H163	109.5	H122—C12—H123	109.5
N23—Co2—N24	90.72 (18)	C13—N2—C16	110.5 (3)
N23—Co2—N25	90.49 (17)	C13—N2—C22	105.8 (2)
N24—Co2—N25	88.83 (18)	C16—N2—C22	112.0 (3)
N23—Co2—N26	90.77 (16)	C13—N2—C19	110.6 (3)
N24—Co2—N26	89.31 (18)	C16—N2—C19	106.5 (3)
N25—Co2—N26	177.76 (18)	C22—N2—C19	111.5 (3)
N23—Co2—N21	176.94 (17)	C14—C13—N2	117.6 (3)
N24—Co2—N21	92.25 (16)	C14—C13—H131	107.9
N25—Co2—N21	90.31 (18)	N2—C13—H131	107.9
N26—Co2—N21	88.52 (17)	C14—C13—H132	107.9
N23—Co2—N22	88.33 (16)	N2—C13—H132	107.9
N24—Co2—N22	179.05 (16)	H131—C13—H132	107.2
N25—Co2—N22	91.27 (16)	C13—C14—C15	110.9 (4)
N26—Co2—N22	90.61 (16)	C13—C14—H141	109.5
N21—Co2—N22	88.69 (16)	C15—C14—H141	109.5
O211—N21—O212	118.6 (4)	C13—C14—H142	109.5
O211—N21—Co2	121.0 (4)	C15—C14—H142	109.5
O212—N21—Co2	120.4 (3)	H141—C14—H142	108.0
O222—N22—O221	119.3 (4)	C14—C15—H155	109.5
O222—N22—Co2	120.7 (3)	C14—C15—H156	109.5
O221—N22—Co2	120.0 (3)	H155—C15—H156	109.5
O232—N23—O231	117.0 (4)	C14—C15—H157	109.5
O232—N23—Co2	122.0 (3)	H155—C15—H157	109.5
O231—N23—Co2	121.0 (3)	H156—C15—H157	109.5
O241—N24—O242	118.5 (4)	N2—C16—C17	115.8 (3)
O241—N24—Co2	121.5 (4)	N2—C16—H164	108.3
O242—N24—Co2	119.9 (3)	C17—C16—H164	108.3
Co2—N25—H251	109.5	N2—C16—H165	108.3
Co2—N25—H252	109.5	C17—C16—H165	108.3
H251—N25—H252	109.5	H164—C16—H165	107.4
Co2—N25—H253	109.5	C18—C17—C16	109.7 (5)
H251—N25—H253	109.5	C18—C17—H171	109.7
H252—N25—H253	109.5	C16—C17—H171	109.7
Co2—N26—H261	109.5	C18—C17—H172	109.7
Co2—N26—H262	109.5	C16—C17—H172	109.7
H261—N26—H262	109.5	H171—C17—H172	108.2
Co2—N26—H263	109.5	C17—C18—H181	109.5
H261—N26—H263	109.5	C17—C18—H182	109.5
H262—N26—H263	109.5	H181—C18—H182	109.5
C7—N1—C4	111.2 (3)	C17—C18—H183	109.5
C7—N1—C1	106.2 (3)	H181—C18—H183	109.5
C4—N1—C1	111.4 (3)	H182—C18—H183	109.5
C7—N1—C10	110.9 (3)	C20—C19—N2	116.6 (3)
C4—N1—C10	106.3 (3)	C20—C19—H191	108.1
C1—N1—C10	110.9 (3)	N2—C19—H191	108.1
C2—C1—N1	117.1 (3)	C20—C19—H192	108.1
C2—C1—H11	108.0	N2—C19—H192	108.1
N1—C1—H11	108.0	H191—C19—H192	107.3
C2—C1—H12	108.0	C21—C20—C19	109.8 (5)
N1—C1—H12	108.0	C21—C20—H201	109.7
H11—C1—H12	107.3	C19—C20—H201	109.7
C3—C2—C1	108.6 (4)	C21—C20—H202	109.7
C3—C2—H21	110.0	C19—C20—H202	109.7
C1—C2—H21	110.0	H201—C20—H202	108.2
C3—C2—H22	110.0	C20—C21—H211	109.5
C1—C2—H22	110.0	C20—C21—H212	109.5
H21—C2—H22	108.3	H211—C21—H212	109.5
C2—C3—H31	109.5	C20—C21—H213	109.5
C2—C3—H32	109.5	H211—C21—H213	109.5
H31—C3—H32	109.5	H212—C21—H213	109.5
C2—C3—H33	109.5	C23—C22—N2	115.9 (3)
H31—C3—H33	109.5	C23—C22—H221	108.3
H32—C3—H33	109.5	N2—C22—H221	108.3
N1—C4—C5	115.7 (4)	C23—C22—H222	108.3
N1—C4—H41	108.4	N2—C22—H222	108.3
C5—C4—H41	108.4	H221—C22—H222	107.4
N1—C4—H42	108.4	C24—C23—C22	108.2 (4)
C5—C4—H42	108.4	C24—C23—H231	110.0
H41—C4—H42	107.4	C22—C23—H231	110.0
C6—C5—C4	111.2 (5)	C24—C23—H232	110.0
C6—C5—H51	109.4	C22—C23—H232	110.0
C4—C5—H51	109.4	H231—C23—H232	108.4
C6—C5—H52	109.4	C23—C24—H241	109.5
C4—C5—H52	109.4	C23—C24—H242	109.5
H51—C5—H52	108.0	H241—C24—H242	109.5
C5—C6—H61	109.5	C23—C24—H243	109.5
C5—C6—H62	109.5	H241—C24—H243	109.5
H61—C6—H62	109.5	H242—C24—H243	109.5

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N15—H151···O242	0.89	2.28	3.143 (5)	165
N25—H253···O122ⁱ	0.89	2.30	3.096 (5)	149
N26—H263···O121	0.89	2.35	3.169 (5)	153
C4—H42···O221ⁱⁱ	0.97	2.61	3.498 (5)	153
C10—H101···O131ⁱⁱⁱ	0.97	2.46	3.396 (5)	164
C14—H141···O131^iv	0.97	2.63	3.493 (6)	148
C16—H165···O141^iv	0.97	2.60	3.439 (5)	145
C19—H191···O212	0.97	2.44	3.398 (5)	169
C19—H192···O141^iv	0.97	2.63	3.493 (6)	148

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

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