addenda and errata
Chloridotetrakis(imidazole)copper(II) chloride. Corrigendum
aDepartment of Materials Science and Technology, Taishan University, Taian 271021, People's Republic of China
*Correspondence e-mail: tscltb@126.com
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 details are summarized in Table 1 and the revised chemical drawing is shown in Fig. 1.
Supporting information
CCDC reference: 2066475
https://doi.org/10.1107/S2056989021002267/me6126sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989021002267/me6126Isup2.hkl
Data collection: SMART (Siemens, 1996); cell
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).[CuCl(C3H4N2)4]Cl | F(000) = 828 |
Mr = 406.77 | Dx = 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 |
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 | Rint = 0.039 |
φ and ω scans at fixed χ = 55° | θmax = 27.5°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | h = −11→11 |
Tmin = 0.788, Tmax = 0.851 | k = −17→17 |
18819 measured reflections | l = −17→17 |
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(Fo2) + (0.022P)2] where P = (Fo2 + 2Fc2)/3 |
3317 reflections | (Δ/σ)max = 0.001 |
209 parameters | Δρmax = 0.25 e Å−3 |
0 restraints | Δρmin = −0.37 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
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) |
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) |
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) |
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···Cl1iv | 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
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