Chlorido­tetra­kis­(imidazole)­copper(II) chloride. Corrigendum

Li, T.B.; Hu, Y.L.; Li, J.K.; He, G.F.

doi:10.1107/S2056989021002267

addenda and errata

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Volume 77| Part 4| April 2021| Pages 450-451

https://doi.org/10.1107/S2056989021002267

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Chloridotetrakis(imidazole)copper(II) chloride. Corrigendum

Ting Bin Li,^a ^* Ya Li Hu,^a Ji Kun Li ^a and Guo Fang He ^a

^aDepartment of Materials Science and Technology, Taishan University, Taian 271021, People's Republic of China
^*Correspondence e-mail: tscltb@126.com

(Received 26 February 2021; accepted 26 February 2021; online 31 March 2021)

In the article by Li et al. [Acta Cryst. (2007), E63, m2536], four imidazole H atoms are missing in the refinement.

CCDC reference: 2066475

The structure of chloridotetrakis(imidazole)copper(II) chloride, reported in the article by Li et al. (2007 ), has been rerefined to include four missing imidazole H atoms. The crystal was twinned by pseudomerohedry, which was dealt with using standard SHELXL methods (TWIN and BASF commands). The revised crystal data, data collection and structure refinement details are summarized in Table 1 and the revised chemical drawing is shown in Fig. 1.

Table 1
Experimental details

Crystal data
Chemical formula	[CuCl(C₃H₄N₂)₄]Cl
M_r	406.77
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	293
a, b, c (Å)	8.8662 (3), 13.3199 (4), 13.9190 (4)
β (°)	90.042 (1)
V (Å³)	1643.79 (9)
Z	4
Radiation type	Mo Kα
μ (mm⁻¹)	1.67
Crystal size (mm)	0.15 × 0.12 × 0.10

Data collection
Diffractometer	Bruker CCD
Absorption correction	Multi-scan (SADABS; Krause et al., 2015 )
T_min, T_max	0.788, 0.851
No. of measured, independent and observed [I > 2σ(I)] reflections	18819, 3317, 2798
R_int	0.039
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.026, 0.057, 0.94
No. of reflections	3317
No. of parameters	209
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.25, −0.37
Computer programs: SMART (Siemens, 1996 ), SAINT (Siemens, 1996), SHELXT (Sheldrick, 2015a ) and SHELXL2018 (Sheldrick, 2015b ).

Supporting information

CCDC reference: 2066475

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S2056989021002267/me6126sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989021002267/me6126Isup2.hkl

checkCIF report

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); software used to prepare material for publication: SHELXL2018 (Sheldrick, 2015b).

Chloridotetrakis(imidazole)copper(II) chloride top

Crystal data top

[CuCl(C₃H₄N₂)₄]Cl	F(000) = 828
M_r = 406.77	D_x = 1.644 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 8.8662 (3) Å	Cell parameters from 8636 reflections
b = 13.3199 (4) Å	θ = 2.7–27.4°
c = 13.9190 (4) Å	µ = 1.67 mm⁻¹
β = 90.042 (1)°	T = 293 K
V = 1643.79 (9) Å³	Block, blue
Z = 4	0.15 × 0.12 × 0.10 mm

Data collection top

Bruker CCD diffractometer	3317 independent reflections
Radiation source: fine-focus sealed-tube	2798 reflections with I > 2σ(I)
Detector resolution: 9.1 pixels mm^-1	R_int = 0.039
φ and ω scans at fixed χ = 55°	θ_max = 27.5°, θ_min = 1.5°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −11→11
T_min = 0.788, T_max = 0.851	k = −17→17
18819 measured reflections	l = −17→17

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.026	Hydrogen site location: difference Fourier map
wR(F²) = 0.057	H-atom parameters constrained
S = 0.94	w = 1/[σ²(F_o²) + (0.022P)²] where P = (F_o² + 2F_c²)/3
3317 reflections	(Δ/σ)_max = 0.001
209 parameters	Δρ_max = 0.25 e Å⁻³
0 restraints	Δρ_min = −0.37 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.

Refinement. Refined as a two-component twin.

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

	x	y	z	U_iso*/U_eq
Cu1	0.68666 (3)	0.28667 (2)	0.37745 (2)	0.02393 (7)
N1	0.6959 (2)	0.28765 (13)	0.23419 (13)	0.0259 (4)
N2	0.6679 (2)	0.32558 (15)	0.08280 (14)	0.0348 (5)
H2N	0.636864	0.355523	0.031725	0.042*
N3	0.58536 (18)	0.15168 (11)	0.37424 (14)	0.0261 (4)
N4	0.4040 (2)	0.04018 (13)	0.37092 (16)	0.0356 (4)
H4N	0.314625	0.015090	0.369077	0.043*
N5	0.6952 (2)	0.27930 (12)	0.52089 (13)	0.0279 (4)
N6	0.6741 (3)	0.31834 (16)	0.67249 (14)	0.0378 (5)
H6N	0.649042	0.350481	0.723635	0.045*
N7	0.85774 (18)	0.38627 (12)	0.37990 (14)	0.0272 (4)
N8	1.0848 (2)	0.44900 (14)	0.37450 (16)	0.0391 (5)
H8N	1.181520	0.452439	0.371463	0.047*
C1	0.6293 (3)	0.34862 (18)	0.17279 (17)	0.0307 (5)
H1	0.564507	0.400524	0.189836	0.037*
C2	0.7649 (3)	0.24628 (19)	0.08597 (19)	0.0388 (6)
H2	0.810447	0.214439	0.034083	0.047*
C3	0.7813 (3)	0.22351 (17)	0.17973 (17)	0.0332 (6)
H3	0.841423	0.172116	0.203825	0.040*
C4	0.4387 (2)	0.13815 (16)	0.37156 (17)	0.0306 (5)
H4	0.368157	0.189789	0.370286	0.037*
C5	0.5354 (2)	−0.01236 (16)	0.3737 (2)	0.0391 (5)
H5	0.546237	−0.081805	0.374264	0.047*
C6	0.6467 (2)	0.05655 (15)	0.3755 (2)	0.0359 (5)
H6	0.749319	0.042122	0.377214	0.043*
C7	0.6409 (3)	0.34477 (18)	0.58258 (18)	0.0334 (6)
H7	0.586607	0.401851	0.565718	0.040*
C8	0.7550 (3)	0.2312 (2)	0.6690 (2)	0.0421 (7)
H8	0.793436	0.195461	0.720941	0.050*
C9	0.7680 (3)	0.20719 (18)	0.57536 (18)	0.0354 (6)
H9	0.817889	0.151193	0.551229	0.042*
C10	1.0020 (2)	0.36497 (17)	0.3752 (2)	0.0347 (5)
H10	1.041431	0.300308	0.372764	0.042*
C11	0.9878 (3)	0.52801 (17)	0.3794 (2)	0.0415 (6)
H11	1.012833	0.595805	0.380273	0.050*
C12	0.8483 (2)	0.48821 (16)	0.3828 (2)	0.0367 (5)
H12	0.759181	0.524784	0.386633	0.044*
Cl1	0.44359 (6)	0.39845 (4)	0.37917 (5)	0.03331 (12)
Cl2	1.05460 (6)	0.09206 (4)	0.37508 (5)	0.03696 (13)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.02695 (13)	0.02467 (12)	0.02018 (13)	−0.00402 (10)	−0.00038 (13)	−0.00037 (12)
N1	0.0273 (10)	0.0266 (9)	0.0237 (10)	−0.0037 (8)	−0.0006 (8)	0.0001 (7)
N2	0.0360 (11)	0.0460 (12)	0.0225 (10)	−0.0039 (10)	−0.0034 (9)	0.0096 (9)
N3	0.0288 (9)	0.0259 (8)	0.0236 (9)	−0.0016 (7)	0.0004 (9)	−0.0013 (9)
N4	0.0293 (9)	0.0336 (10)	0.0440 (12)	−0.0093 (8)	−0.0001 (10)	−0.0009 (10)
N5	0.031 (1)	0.0302 (9)	0.0225 (10)	−0.0027 (8)	0.0000 (9)	−0.0005 (8)
N6	0.0375 (12)	0.0557 (13)	0.0202 (10)	−0.0025 (11)	0.0028 (10)	−0.0095 (9)
N7	0.0291 (9)	0.0289 (9)	0.0236 (9)	−0.0028 (7)	−0.0004 (9)	0.0008 (8)
N8	0.0235 (9)	0.0516 (11)	0.0421 (11)	−0.0108 (8)	0.0014 (11)	−0.0032 (12)
C1	0.0297 (13)	0.0338 (13)	0.0286 (13)	−0.0002 (10)	−0.0006 (10)	0.0024 (10)
C2	0.0491 (17)	0.0373 (13)	0.0301 (14)	−0.0023 (11)	0.0079 (12)	−0.0052 (11)
C3	0.0391 (15)	0.0295 (12)	0.0310 (14)	0.0038 (10)	0.0036 (11)	0.0003 (10)
C4	0.0313 (11)	0.0302 (11)	0.0303 (12)	0.0012 (9)	−0.0010 (12)	0.0011 (10)
C5	0.0376 (12)	0.0234 (10)	0.0563 (15)	−0.0005 (9)	−0.0038 (14)	0.0010 (13)
C6	0.0296 (11)	0.0304 (10)	0.0477 (14)	0.0029 (8)	0.0006 (13)	−0.0008 (13)
C7	0.0325 (14)	0.0356 (13)	0.0321 (13)	−0.0019 (10)	−0.0009 (10)	−0.0044 (10)
C8	0.0417 (15)	0.0546 (17)	0.0299 (15)	0.0018 (13)	−0.0061 (12)	0.0089 (12)
C9	0.0389 (14)	0.0367 (13)	0.0306 (14)	0.0048 (11)	−0.0027 (11)	0.0012 (10)
C10	0.0337 (12)	0.0314 (11)	0.0390 (13)	−0.0017 (9)	−0.0002 (12)	−0.0019 (12)
C11	0.0449 (14)	0.0307 (12)	0.0489 (15)	−0.0092 (10)	0.0008 (14)	0.0005 (13)
C12	0.0337 (12)	0.0289 (11)	0.0476 (14)	0.0013 (9)	0.0003 (13)	0.0008 (12)
Cl1	0.0305 (3)	0.0333 (3)	0.0362 (3)	0.0070 (2)	−0.0006 (3)	−0.0032 (3)
Cl2	0.0329 (3)	0.0478 (3)	0.0302 (3)	−0.0087 (2)	0.0001 (3)	−0.0025 (3)

Geometric parameters (Å, º) top

Cu1—N1	1.9959 (18)	N7—C12	1.361 (3)
Cu1—N5	2.0002 (18)	N8—C10	1.338 (3)
Cu1—N3	2.0104 (16)	N8—C11	1.361 (3)
Cu1—N7	2.0154 (16)	N8—H8N	0.8600
Cu1—Cl1	2.6195 (5)	C1—H1	0.9300
N1—C1	1.318 (3)	C2—C3	1.348 (3)
N1—C3	1.371 (3)	C2—H2	0.9300
N2—C1	1.334 (3)	C3—H3	0.9300
N2—C2	1.363 (3)	C4—H4	0.9300
N2—H2N	0.8600	C5—C6	1.348 (3)
N3—C4	1.313 (3)	C5—H5	0.9300
N3—C6	1.379 (2)	C6—H6	0.9300
N4—C4	1.341 (3)	C7—H7	0.9300
N4—C5	1.360 (3)	C8—C9	1.347 (4)
N4—H4N	0.8600	C8—H8	0.9300
N5—C7	1.315 (3)	C9—H9	0.9300
N5—C9	1.383 (3)	C10—H10	0.9300
N6—C7	1.333 (3)	C11—C12	1.346 (3)
N6—C8	1.366 (3)	C11—H11	0.9300
N6—H6N	0.8600	C12—H12	0.9300
N7—C10	1.312 (3)

N1—Cu1—N5	174.86 (7)	N1—C1—H1	124.7
N1—Cu1—N3	90.12 (7)	N2—C1—H1	124.7
N5—Cu1—N3	89.71 (7)	C3—C2—N2	105.9 (2)
N1—Cu1—N7	88.92 (8)	C3—C2—H2	127.1
N5—Cu1—N7	89.28 (8)	N2—C2—H2	127.1
N3—Cu1—N7	157.71 (7)	C2—C3—N1	109.6 (2)
N1—Cu1—Cl1	92.27 (6)	C2—C3—H3	125.2
N5—Cu1—Cl1	92.84 (6)	N1—C3—H3	125.2
N3—Cu1—Cl1	98.11 (5)	N3—C4—N4	111.18 (19)
N7—Cu1—Cl1	104.18 (5)	N3—C4—H4	124.4
C1—N1—C3	105.83 (19)	N4—C4—H4	124.4
C1—N1—Cu1	129.29 (16)	C6—C5—N4	106.12 (18)
C3—N1—Cu1	124.85 (15)	C6—C5—H5	126.9
C1—N2—C2	108.0 (2)	N4—C5—H5	126.9
C1—N2—H2N	126.0	C5—C6—N3	109.66 (19)
C2—N2—H2N	126.0	C5—C6—H6	125.2
C4—N3—C6	105.36 (17)	N3—C6—H6	125.2
C4—N3—Cu1	124.45 (14)	N5—C7—N6	110.9 (2)
C6—N3—Cu1	130.19 (14)	N5—C7—H7	124.5
C4—N4—C5	107.68 (18)	N6—C7—H7	124.5
C4—N4—H4N	126.2	C9—C8—N6	106.4 (2)
C5—N4—H4N	126.2	C9—C8—H8	126.8
C7—N5—C9	105.9 (2)	N6—C8—H8	126.8
C7—N5—Cu1	127.25 (17)	C8—C9—N5	109.0 (2)
C9—N5—Cu1	126.77 (15)	C8—C9—H9	125.5
C7—N6—C8	107.9 (2)	N5—C9—H9	125.5
C7—N6—H6N	126.1	N7—C10—N8	110.73 (19)
C8—N6—H6N	126.1	N7—C10—H10	124.6
C10—N7—C12	106.09 (18)	N8—C10—H10	124.6
C10—N7—Cu1	126.20 (14)	C12—C11—N8	106.1 (2)
C12—N7—Cu1	127.67 (14)	C12—C11—H11	126.9
C10—N8—C11	107.46 (18)	N8—C11—H11	126.9
C10—N8—H8N	126.3	C11—C12—N7	109.6 (2)
C11—N8—H8N	126.3	C11—C12—H12	125.2
N1—C1—N2	110.6 (2)	N7—C12—H12	125.2

C3—N1—C1—N2	0.4 (3)	C9—N5—C7—N6	−0.3 (3)
Cu1—N1—C1—N2	178.33 (16)	Cu1—N5—C7—N6	−176.65 (17)
C2—N2—C1—N1	−0.4 (3)	C8—N6—C7—N5	0.3 (3)
C1—N2—C2—C3	0.3 (3)	C7—N6—C8—C9	−0.1 (3)
N2—C2—C3—N1	0.0 (3)	N6—C8—C9—N5	−0.1 (3)
C1—N1—C3—C2	−0.2 (3)	C7—N5—C9—C8	0.2 (3)
Cu1—N1—C3—C2	−178.27 (18)	Cu1—N5—C9—C8	176.59 (19)
C6—N3—C4—N4	−0.1 (3)	C12—N7—C10—N8	−0.4 (3)
Cu1—N3—C4—N4	−179.35 (16)	Cu1—N7—C10—N8	177.33 (16)
C5—N4—C4—N3	0.2 (3)	C11—N8—C10—N7	0.3 (3)
C4—N4—C5—C6	−0.3 (3)	C10—N8—C11—C12	−0.1 (3)
N4—C5—C6—N3	0.3 (3)	N8—C11—C12—N7	−0.1 (3)
C4—N3—C6—C5	−0.1 (3)	C10—N7—C12—C11	0.3 (3)
Cu1—N3—C6—C5	179.09 (19)	Cu1—N7—C12—C11	−177.3 (2)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2N···Cl2ⁱ	0.86	2.40	3.251 (2)	169
N4—H4N···Cl2ⁱⁱ	0.86	2.52	3.1742 (19)	133
N6—H6N···Cl2ⁱⁱⁱ	0.86	2.39	3.241 (2)	168
N8—H8N···Cl1^iv	0.86	2.43	3.2523 (19)	159

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

References

Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3–10. Web of Science CSD CrossRef ICSD CAS IUCr Journals Google Scholar
Li, T. B., Hu, Y. L., Li, J. K. & He, G. F. (2007). Acta Cryst. E63, m2536. Web of Science CSD CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (2015a). Acta Cryst. A71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (2015b). Acta Cryst. C71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Siemens (1996). SMART and SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Google Scholar

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