Some errors from the crystallographic literature, some amplifications and a questionable result

The space groups of {[Mo₂(O₂CCH₃)₄(`linker')]<sub>n</sub>} are corrected from P to C2/m for `linker' = pyrazine and 1,4-diazabicyclo[2.2.2]octane (dabco) and from P to C2/c for `linker' = 4,4′-bipyridine. Also, {[tris-(2-pyridylmethyl)amine]­BrV(μ-O)VBr[tris-(2-pyridylmethyl)amine]}Br·H<sub>2</sub>O is corr­ected from to C2/c. These Laue class changes allow more reliable crystallochemical comparisons to be made among families of related structures. Space groups are correctedfor 4-methyl-2,6-bis(4-methylbenzylidene)cyclohexanone, 2,6-bis(4-dimethylaminobenzylidene)cyclohexanone, K[Cr(tetra­methylenediamine-N,N,N′,N′-tetraacetate)]·H<sub>2</sub>O and {bis(11,-11-di­methyl-3,4:8,9-dibenzobicyclo[4.4.1]undeca-3,8-diene)-(tetracyanoethylene)}. The conflicting reports for Cu(H<sub>2</sub>O)-(phenanthroline)<sub>2</sub>(X)<sub>2</sub>, where X = ClO<sub>4</sub>, NO<sub>3</sub> and BF<sub>4</sub>, are resolved. Three related examples of open framework host–guest structures with space groups `Cc or C2/c' are discussed. Adding centers to 2,2′-bi-1H-imidazolium dipicrate and {tris(2,2′-bi-1H-imidazole)bis[2-(2-1H-imidazolyl)-1H-imidaz­olium]bis(iodide)} corrects discrepancies of up to 0.38 Å between chemically similar hydrogen-bond distances. Wrongly identified atoms are corrected in θ-[bis(ethyl­ene­di­thio)­tetrathiafulvalene]₂ (CsCd)(SCN)₄ and (purported) di­aqua­dihydroxotetrakis(m-nitrobenzenesulfonate)discandium(III). The reported difference between the crystal structure of (CH₃NH₃)₄YbCl₇ and those of the other members of this family of (CH₃NH₃)₄MX₇ (M = In, Fe, V; X = Cl, Br) structures is pointed out in the context of possibly different N—H...Cl hydrogen bonding in the Yb structure.

Computing details

Figures

Fig. 1.

(number_1) catena-((2-pyrazine-1,4-diyl)-tetrakis(2-acetato-O,O')-dimolybdenum (II))

Crystal data

(C12H16Mo2N2O8)n	β = 100.31°
Mr = 508.15	V = 880.54 Å^3
Monoclinic, C2/m	Z = 2
a = 8.178 Å	? radiation, λ = ? Å
b = 14.347 Å	T = 298 K
c = 7.628 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Mo1	0.1099	0	0.5945
O1	0.0155	−0.1052	0.7450
O3	0.2184	0.1042	0.4552
C1	0.8735	−0.1362	0.6857
C2	0.8045	−0.2145	0.7835
N1	0.3715	0	0.8576
C5	0.6575	0	0.976
C6	0.5256	0	0.833

(number_2) catena-((2-(1,4-diazobicyclo[2.2.2]-octane-1,4-diyl)-tetrakis(2-acetato-O,O')- dimolybdenum (II))

Crystal data

(C14H24Mo2N2O8)n	β = 103.05°
Mr = 540.23	V = 980.47 Å^3
Monoclinic, C2/m	Z = 2
a = 8.091 Å	? radiation, λ = ? Å
b = 15.818 Å	T = 298 K
c = 7.864 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Mo	−0.109	0.0	−0.1016
O1	−0.0082	0.0982	−0.2343
O2	−0.223	0.0975	0.0193
C1	−0.134	0.128	0.16
C2	−0.2	0.204	0.24
N	−0.3713	0.0	−0.3701

(number_3) catena-((2-(4,4-bipyridine)-1,4-diyl)-tetrakis(2-acetato-O,O')- dimolybdenum (II))

Crystal data

(C22H28Mo2N2O9)n	β = 118.41°
Mr = 656.35	V = 2558.78 Å^3
Monoclinic, C2/c	Z = 4
a = 23.20 Å	? radiation, λ = ? Å
b = 8.472 Å	T = 298 K
c = 14.801 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Mo1	0.2910	0.2820	0.0696
O1	0.2284	0.3876	0.1214
O3	0.3576	0.1821	0.0254
O5	0.2978	0.5038	0.0104
O7	0.2890	0.0624	0.1362
N1	0.3770	0.3685	0.2554
C1	0.1673	0.3859	0.0612
C3	0.1219	0.4659	0.0948
C5	0.2542	0.5365	−0.0802
C7	0.2526	0.7008	−0.1228
C9	0.3636	0.4720	0.3115
C11	0.4100	0.5238	0.4075
C13	0.4740	0.4713	0.4492
C15	0.4876	0.3589	0.3927
C17	0.4379	0.3111	0.2981

(number_4) [(tris-(2-pyridylmethyl)amine)BrV(_-O)VBr(tris-(2-pyridylmethyl)amine)]Br. H2O

Crystal data

C36H40N6Br4O3V2	β = 110.21°
Mr = 1054.29	V = 4056.3 Å^3
Monoclinic, C2/c	Z = 4
a = 15.804 Å	? radiation, λ = ? Å
b = 16.730 Å	T = 300 K
c = 16.348 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Br1	0.63866	−0.14923	0.44846
Br3	0.80598	0.10252	0.49933
V1	0.62012	−0.16778	0.29062
O1	0.5	−0.1721	0.25
O2	0.6192	−0.2152	−0.0787
N1	0.6388	−0.1935	0.1700
N3	0.6314	−0.2947	0.2926
N4	0.7670	−0.1548	0.3252
N5	0.6196	−0.0500	0.2437
C1	0.5855	−0.2677	0.1384
C2	0.6099	−0.3268	0.2120
C3	0.6116	−0.4080	0.2001
C4	0.6346	−0.4570	0.2724
C5	0.6552	−0.4252	0.3535
C6	0.6537	−0.3442	0.3617
C7	0.7348	−0.2103	0.1810
C8	0.8001	−0.1797	0.2644
C9	0.8918	−0.1782	0.2779
C10	0.9501	−0.1469	0.3544
C11	0.9161	−0.1186	0.4149
C12	0.8253	−0.1228	0.3989
C13	0.6017	−0.1242	0.1110
C14	0.6112	−0.0466	0.1591
C15	0.6054	0.0252	0.1168
C16	0.6064	0.0947	0.1612
C17	0.6154	0.0920	0.2472
C18	0.6223	0.0189	0.2870

(number_5) 4-Methyl-2,6-bis(4-methylbenzylidene)cyclohexanone

Crystal data

C23H24O	β = 90°
Mr = ?	γ = 90°
?, Cmc21	V = 1805.44 Å^3
a = 19.531 Å	Z = 4
b = 11.459 Å	? radiation, λ = ? Å
c = 8.067 Å	T = 298 K
α = 90°	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
O	0.0000	0.5088	−0.3432
C1	0.0000	0.4065	−0.3058
C4	0.0000	0.1612	−0.3557
C7	0.0000	0.0271	−0.3598
C2,6	−0.0660	0.3417	−0.2722
C3,5	−0.0637	0.2088	−0.2697
C8,16	−0.1219	0.4083	−0.2476
C9,17	−0.1911	0.3753	−0.2006
C10,18	−0.2086	0.2718	−0.1195
C11,19	−0.2760	0.2472	−0.0749
C12,20	−0.3287	0.3245	−0.1131
C13,21	−0.3115	0.4284	−0.1903
C14,22	−0.2447	0.4547	−0.2343
C15,23	−0.4024	0.2933	−0.0667

(number_6) 2,6-bis(4-dimethylaminobenzylidene)cyclohexanone

Crystal data

C24H28N2O	β = 90°
Mr = ?	γ = 90°
?, Cmc21	V = 1957.35 Å^3
a = 21.838 Å	Z = 4
b = 9.291 Å	? radiation, λ = ? Å
c = 9.647 Å	T = 298 K
α = 90°	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
O1	0.5	0.2177	0.0589
C1	0.5	0.1726	0.1782
C4	0.5	0.1596	0.4726
N1,2	0.1379	0.1236	0.3286
C2,6	0.4411	0.1422	0.2515
C3,5	0.4432	0.1017	0.4030
C7,16	0.3892	0.1591	0.1777
C8,17	0.3254	0.1377	0.2183
C9,18	0.2798	0.2129	0.1432
C10,19	0.2195	0.2064	0.1768
C11,20	0.1988	0.1233	0.2869
C12,21	0.2429	0.0413	0.3571
C13,22	0.3043	0.0513	0.3255
C14,23	0.0934	0.2046	0.2541
C15,24	0.1160	0.0120	0.4203

(number_7) K[Cr(tetramethylenediamine-N,N,N',N'-tetraacetate)]·H2O

Crystal data

C12H18CrKN2O9	β = 108.92°
Mr = 425.38	γ = 87.40°
Triclinic, P1bar	V = 817.6 Å^3
a = 9.674 Å	Z = 2
b = 12.942 Å	? radiation, λ = ? Å
c = 6.994 Å	T = 296 K
α = 99.26°	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Cr1,2	−0.21084	0.25765	−0.00198
O11,21	−0.19250	0.38010	−0.12505
O12,22	−0.05440	0.45970	−0.25865
O13,23	−0.07295	0.31090	0.26815
O14,24	0.14630	0.28520	0.48840
O15,25	−0.22225	0.11680	0.06140
O16,26	−0.34260	−0.03570	−0.04610
O17,27	−0.37095	0.32350	0.09140
O18,28	−0.59415	0.39090	−0.01930
N11,21	−0.01115	0.21530	−0.05485
N12,22	−0.39185	0.20445	−0.26045
C101,201	−0.07450	0.38985	−0.16995
C102,202	0.04485	0.31245	−0.09880
C103,203	0.05500	0.26895	0.31755
C104,204	0.08565	0.19205	0.14835
C105,205	−0.33050	0.05670	−0.05625
C106,206	−0.44885	0.11100	−0.20685
C107,207	−0.49185	0.33950	−0.05120
C108,208	−0.49880	0.29160	−0.26575
C109,209	−0.00645	0.12325	−0.21265
C110,210	−0.10440	0.13075	−0.43020
C111,211	−0.26395	0.09485	−0.49075
C112,212	−0.37410	0.17875	−0.46820
K1,2	−0.20870	0.50631	−0.66385
O1W,O2W	−0.36420	0.55095	−0.37325

(number_8) {2(11,11-dimethyl-3,4:8,9-dibenzobicyclo[4.4.1]undeca-3,8-diene)- (tetracyanoethylene)}

Crystal data

C48H48N4	β = 95.457°
Mr = 680.93	γ = 93.973°
?, P1bar	V = 933.13 Å^3
a = 9.409 Å	Z = 1
b = 13.743 Å	? radiation, λ = ? Å
c = 7.519 Å	T = 293 K
α = 104.391°	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C01,36	−0.2577	0.2979	−0.1006
C02,35	−0.3253	0.3029	−0.2711
C03,34	−0.4684	0.2768	−0.3258
C04,33	−0.5519	0.2425	−0.2092
C05,32	−0.4892	0.2375	−0.0378
C0631	−0.3444	0.2650	0.0205
C07,30	−0.2902	0.2623	0.2148
C08,29	−0.1528	0.2119	0.2517
C09,28	−0.1697	0.0982	0.1573
C10,27	−0.2063	0.0649	−0.0509
C11,26	−0.3264	−0.0002	−0.1234
C12,25	−0.3663	−0.0349	−0.3130
C13,24	−0.2808	−0.0042	−0.4299
C14,23	−0.1601	0.0596	−0.3601
C15,22	−0.1186	0.0963	−0.1710
C16,39	0.0155	0.1661	−0.1033
C17,38	0.0048	0.2703	0.0291
C18,37	−0.1003	0.3321	−0.0562
C19,40	−0.0119	0.2694	0.2310
C20,42	−0.0016	0.3789	0.3515
C21,41	0.1165	0.2233	0.3113
C43,44	−0.5314	0.4996	−0.0833
C45,48	−0.6792	0.4611	−0.1409
C46,47	−0.4502	0.5365	−0.2116
N01,04	−0.7937	0.4311	−0.1944
N02,03	−0.3949	0.5644	−0.3186

(number_9) Tetrakis(-phenylsulfido)tricarbonyl-manganese

Crystal data

C36H20Mn4O12S4	β = 108.28°
Mr = ?	γ = 90°
?, C2/c	V = 3999.1 Å^3
a = 11.529 Å	Z = 4
b = 22.081 Å	? radiation, λ = ? Å
c = 16.544 Å	T = 295 K
α = 90°	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Mn1,4	0.1626	0.1891	0.3038
Mn2,3	−0.0131	0.0689	0.3568
S1,2	0.0220	0.1764	0.1631
S3,4	0.1388	0.0811	0.2882
C1,12	0.2540	0.1869	0.4150
C2,11	0.1575	0.2702	0.3120
C3,10	0.2915	0.1935	0.2665
C4,9	−0.0055	−0.0127	0.3565
C5,8	0.0985	0.0675	0.4600
C6,7	−0.1385	0.0694	0.3985
O1,12	0.3050	0.1860	0.4855
O2,11	0.1590	0.3210	0.3205
O3,10	0.3725	0.1993	0.2410
O4,9	0.0030	−0.0638	0.3590
O5,8	0.1730	0.0639	0.5250
O6,7	−0.2170	0.0715	0.4270
C13,19	0.0455	0.2212	0.0790
C14,24	0.0995	0.2775	0.0985
C15,23	0.1255	0.3140	0.0350
C16,22	0.0925	0.2900	−0.0412
C17,21	0.0345	0.2335	−0.0665
C18,20	0.0150	0.1967	−0.0025
C25,31	−0.2735	0.0354	0.1775
C26,32	−0.3795	0.0600	0.1335
C27,33	−0.4875	0.0225	0.1105
C28,34	−0.4895	−0.0330	0.1285
C29,35	−0.3835	−0.0570	0.1745
C30,36	−0.2685	−0.0235	0.2065

(number_10) [Cu(H2O)(phenanthroline)2](ClO4)2

Crystal data

C24H18Cl2CuN4O9	β = 100.10°
Mr = ?	V = 2514.81 Å^3
Monoclinic, C2/c	Z = 4
a = 19.177 Å	? radiation, λ = ? Å
b = 8.199 Å	T = 300 K
c = 16.246 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Cu	0.0000	−0.0609	0.2500
Ow	0.0000	0.2099	0.2500
N1,4	−0.0288	−0.1554	0.3554
N2,3	0.0943	−0.0496	0.3236
C1,22	−0.0910	−0.2145	0.3690
C2,21	−0.0988	−0.2803	0.4467
C3,20	−0.0420	−0.2879	0.5097
C4,19	0.0238	−0.2291	0.4973
C518	0.0871	−0.2359	0.5605
C6,17	0.1480	−0.1704	0.5449
C7,16	0.1539	−0.1055	0.4645
C8,15	0.2168	−0.0427	0.4433
C9,14	0.2170	0.0128	0.3639
C10,13	0.1541	0.0092	0.3050
C11,24	0.0935	−0.1054	0.4018
C12,23	0.0275	−0.1653	0.4184

(number_11) {[Ni(1,4-bis(4-pyridyl)benzene)2-(H2O)2](benzene).-5MeOH·2(NO3)2}

Crystal data

C43H54N6NiO13	β = 114.785°
Mr = 921.63	V = 4577.5 Å^3
Monoclinic, C2/c	Z = 4
a = 16.854 Å	? radiation, λ = ? Å
b = 15.626 Å	T = 193 K
c = 19.144 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Ni1	0.0000	0.5414	0.2500
N11B	0.0000	0.4057	0.2500
N31B	0.0000	0.6766	0.2500
C13B	0.0000	0.2258	0.2500
C24B	0.0000	0.9516	0.2500
C21B	0.0000	0.1315	0.2500
C33B	0.0000	0.8567	0.2500
C11,15B	0.0506	0.3611	0.2245
C12,14B	0.0519	0.2725	0.2232
C22,26B	0.0024	0.0861	0.1884
C23,25B	0.0015	0.9973	0.1878
C31,35B	0.0386	0.7215	0.3155
C32,34B	0.0401	0.8098	0.3182
N11,31A	0.8664	0.4625	0.6757
C11,35A	0.8083	0.4125	0.6873
C12,34A	0.7192	0.4182	0.6441
C13,33A	0.6862	0.4793	0.5862
C14,32A	0.7469	0.5304	0.5732
C15,31A	0.8347	0.5197	0.6186
C21,24A	0.5907	0.4899	0.5409
C22,25A	0.5357	0.4186	0.5187
C23,26A	0.4464	0.4286	0.4789
N100,200	0.0509	0.3270	0.0079
O101,203	0.0862	0.2979	0.0736
O102,201	−0.0086	0.2879	−0.0419
O103,202	0.0793	0.3964	−0.0088
O11,12A	−0.0288	0.5420	0.3472
C101,105	0.2992	0.7836	−0.0364
C102,104	0.2091	0.7758	−0.0764
C103,106	0.1599	0.7422	−0.0401
O1,3M	0.3300	0.0278	−0.1371
C1,3M	0.2538	−0.0084	−0.1416
C2,4M	0.1972	0.8112	0.2144
O2,4M	0.2472	0.7782	0.2844
C5M	0.2500	0.2500	0.0000
O5M	0.2600	0.3003	0.0536

(number_12) {[Ni(1,4-bis(4-pyridyl)anthracene)2(NO3)2].2(nitrobenzene)}

Crystal data

C60H42N8NiO10	β = 99.604°
Mr = 1093.73	V = 5089.0 Å^3
Monoclinic, C2/c	Z = 4
a = 13.6359 Å	? radiation, λ = ? Å
b = 24.875 Å	T = 193 K
c = 15.217 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Ni1	0.0000	0.0004	0.7500
N11,51A	−0.4154	0.4396	0.3222
C11,55A	−0.3850	0.3974	0.2776
C12,54A	−0.3432	0.3513	0.3196
C13,53A	−0.3284	0.3484	0.4117
C14,52A	−0.3551	0.3934	0.4585
C15,51A	−0.3976	0.4373	0.4099
C21,24A	−0.2875	0.2982	0.4595
C22,25A	−0.3538	0.2568	0.4717
C23,26A	−0.3150	0.2082	0.5143
C31,44A	−0.4590	0.2612	0.4457
C32,43A	−0.5204	0.2205	0.4575
C33,42A	−0.4834	0.1724	0.4998
C34,41A	−0.3840	0.1660	0.5265
N11,51B	−0.4246	−0.4393	0.3286
C11,51B	−0.3257	−0.4330	0.3447
C12,52B	−0.2797	−0.3885	0.3867
C13,53B	−0.3363	−0.3478	0.4154
C14,54B	−0.4394	−0.3550	0.4016
C15,55B	−0.4784	−0.4002	0.3588
C21,24B	−0.2906	−0.2978	0.4587
C22,25B	−0.3034	−0.2486	0.4110
C23,26B	−0.2614	−0.2001	0.4539
C31,44B	−0.3563	−0.2447	0.3220
C32,43B	−0.3690	−0.1972	0.2786
C33,42B	−0.3289	−0.1491	0.3203
C34,41B	−0.2763	−0.1513	0.4037

(number_13) 2,2'-Bi-1H-imidazolium dipicrate

Crystal data

C18H12N10O14	β = 96.66°
Mr = ?	γ = 90°
?, P21/a	V = 1120.0 Å^3
a = 23.522 Å	Z = 2
b = 5.459 Å	? radiation, λ = ? Å
c = 8.781 Å	× × mm
α = 90°

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.10478	0.07676	0.27811
C2	0.16616	0.110095	0.30948
C3	0.19753	0.28035	0.23866
C4	0.16936	0.43002	0.12897
C5	0.11119	0.41207	0.08474
C6	0.08106	0.24300	0.15928
N1	0.19808	−0.04772	0.42300
N2	0.20106	0.61736	0.05337
N3	0.01974	0.23242	0.11131
O1	0.07608	−0.08302	0.33876
O2	0.17394	−0.12995	0.52834
O3	0.24854	−0.08740	0.41024
O4	0.25034	0.66144	0.10666
O5	0.17632	0.71965	−0.06015
O6	0.00362	0.25467	−0.02718
O7	−0.01341	0.20588	0.20801
C13	−0.02600	0.54891	0.45830
C15	0.08567	0.22706	0.69436
C16	0.11568	0.40494	0.63372
N7	0.02927	0.25730	0.63442
N8	0.07855	0.544095	0.53857

(number_14) {tris(2,2'-bi-1H-imidazole) bis(2-(2–1H-imidazolyl)-1H-imidazolium) bis(iodide)

Crystal data

C30H32N20I2	β = 94.06°
Mr = ?	γ = 90°
?, P21/a	V = 1831.1 Å^3
a = 29.422 Å	Z = 2
b = 12.304 Å	? radiation, λ = ? Å
c = 5.071 Å	× × mm
α = 90°

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
I1	0.21844	0.48604	0.05624
C1	−0.17990	−0.05304	0.49344
C2	−0.17064	0.06093	0.53354
C3	−0.14477	0.22422	0.48696
C4	−0.17552	0.22866	0.68602
C5	−0.20932	−0.21750	0.52668
C6	−0.17892	−0.22076	0.34050
N1	−0.16088	−0.11654	0.31878
N2	−0.14252	0.11526	0.39585
N3	−0.19052	0.12402	0.71446
N4	−0.20978	−0.11286	0.62587
C13	−0.02492	0.50072	0.48034
C15	0.09344	0.49294	0.69789
C16	0.09638	0.49578	0.42890
N9	−0.05246	0.50109	0.68258
N10	0.04757	0.49468	0.75454
C19	−0.06542	−0.05371	0.81780
C20	−0.05318	0.05996	0.86146
C21	−0.05260	0.22566	1.01909
C22	−0.02291	0.21966	0.82535
C23	−0.06500	−0.21823	0.65346
C24	−0.09574	−0.21532	0.85042
N13	−0.09579	−0.10871	0.94913
N14	−0.07264	0.12445	1.04049
N15	−0.02286	0.11178	0.72858
N16	−0.04588	−0.11543	0.63678

(number_15) _- (bis(ethylenedithio)tetrafulvalene)2 (CsCd)(SCN)4

Crystal data

C24H16N4S20CsCd	β = 102.92°
Mr = 1247.0	γ = 99.65°
?, P1	V = 1039.0 Å^3
a = 8.982 Å	Z = 1
b = 20.803 Å	? radiation, λ = ? Å
c = 5.794 Å	× × mm
α = 90.51°

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
S1	0.8311 (18)	0.1655 (7)	−0.380 (2)
S2	1.0890 (16)	0.1641 (6)	0.168 (2)
S3	0.6889 (14)	0.0371 (5)	−0.255 (2)
S4	0.8979 (15)	0.0370 (5)	0.209 (2)
S5	0.5104 (14)	−0.1071 (5)	−0.166 (2)
S6	0.7154 (15)	−0.1015 (5)	0.305 (2)
S7	0.3457 (15)	−0.2420 (6)	−0.146 (2)
S8	0.6002 (15)	−0.2344 (6)	0.423 (2)
C1	0.999 (7)	0.224 (2)	−0.265 (9)
C2	1.032 (6)	0.231 (2)	0.001 (9)
C3	0.834 (6)	0.103 (2)	−0.178 (6)
C4	0.926 (6)	0.1050 (18)	0.025 (8)
C5	0.733 (4)	−0.0028 (17)	0.011 (7)
C6	0.671 (6)	−0.0570 (17)	0.037 (7)
C7	0.490 (4)	−0.178 (2)	−0.009 (8)
C8	0.586 (6)	−0.1773 (18)	0.208 (9)
C9	0.405 (9)	−0.306 (2)	0.032 (8)
C10	0.431 (5)	−0.297 (2)	0.289 (6)
Cs1	0.0000	0.5000	0.0000
Cd1	0.5000	0.5000	0.5000
S9	0.3028 (18)	0.4032 (7)	1.188 (2)
C11	0.372 (5)	0.422 (2)	0.975 (8)
N1	0.417 (6)	0.4339 (18)	0.800 (7)
S10	0.0542 (19)	0.6150 (8)	0.549 (3)
C12	0.194 (6)	0.577 (3)	0.515 (9)
N2	0.303 (5)	0.5582 (18)	0.489 (8)