Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The crystal structure of [CuCl2(C27H17N5)], which was reported as a 1/4 hydrate [Wang, Chao, Li, Hong, Ji & Li (2004). J. Inorg. Biochem. 98, 423-429], has been rerefined as the anhydrous complex.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013509/bt6465sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013509/bt6465Isup2.hkl
Contains datablock I

CCDC reference: 245133

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • R factor = 0.050
  • wR factor = 0.136
  • Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.472 0.845 Tmin' and Tmax expected: 0.789 0.840 RR' = 0.595 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.59 PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.27
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - Cl1 .. 8.31 su PLAT732_ALERT_1_C Angle Calc 108.57(4), Rep 108.60(10) ...... 2.50 su-Rat CL1 -CU1 -CL2 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: Atomic coordinates taken from published structure; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

3-(1,10-Phenanthrolin-2-yl)-5,6-diphenyl-as-triazinedichlorocopper(II) top
Crystal data top
[Cu(C27H17N5)Cl2]Z = 2
Mr = 545.90F(000) = 554
Triclinic, P1Dx = 1.515 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.320 (1) ÅCell parameters from 1900 reflections
b = 10.441 (1) Åθ = 2.5–22.6°
c = 11.793 (1) ŵ = 1.16 mm1
α = 98.878 (1)°T = 298 K
β = 90.545 (2)°Prism, blue
γ = 107.244 (1)°0.20 × 0.15 × 0.15 mm
V = 1197.0 (2) Å3
Data collection top
Bruker SMART area-detector
diffractometer
5360 independent reflections
Radiation source: fine-focus sealed tube3445 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
φ and ω scanθmax = 27.5°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1312
Tmin = 0.472, Tmax = 0.845k = 1313
10453 measured reflectionsl = 1515
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.136H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0702P)2]
where P = (Fo2 + 2Fc2)/3
5360 reflections(Δ/σ)max = 0.001
316 parametersΔρmax = 1.11 e Å3
0 restraintsΔρmin = 0.26 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.54285 (5)0.62780 (4)0.74972 (4)0.0378 (2)
Cl10.7387 (1)0.7223 (1)0.88098 (8)0.0461 (3)
Cl20.4985 (1)0.40463 (9)0.7156 (1)0.0532 (3)
N10.4049 (3)0.6418 (3)0.8773 (3)0.0388 (7)
N20.5157 (3)0.8029 (3)0.7347 (3)0.0375 (7)
N30.6456 (3)0.6799 (3)0.6012 (2)0.0378 (7)
N40.7204 (3)0.6113 (3)0.5408 (3)0.0397 (7)
N50.7233 (3)0.8652 (3)0.4994 (3)0.0399 (7)
C10.3515 (4)0.5601 (4)0.9505 (3)0.049 (1)
C20.2721 (5)0.5935 (5)1.0390 (4)0.057 (1)
C30.2504 (5)0.7191 (5)1.0538 (4)0.058 (1)
C40.3067 (4)0.8102 (4)0.9782 (3)0.046 (1)
C50.2944 (4)0.9435 (4)0.9847 (4)0.055 (1)
C60.3514 (4)1.0267 (4)0.9083 (4)0.053 (1)
C70.4272 (4)0.9816 (4)0.8175 (3)0.045 (1)
C80.4424 (4)0.8530 (4)0.8129 (3)0.039 (1)
C90.3828 (4)0.7650 (4)0.8921 (3)0.039 (1)
C100.4918 (5)1.0577 (4)0.7347 (4)0.052 (1)
C110.5662 (5)1.0054 (4)0.6546 (3)0.049 (1)
C120.5775 (4)0.8762 (4)0.6582 (3)0.039 (1)
C130.6543 (4)0.8045 (4)0.5808 (3)0.038 (1)
C140.7921 (4)0.7954 (4)0.4342 (3)0.038 (1)
C150.7952 (4)0.6671 (4)0.4603 (3)0.038 (1)
C160.8623 (4)0.8584 (4)0.3396 (3)0.040 (1)
C170.8652 (4)0.7832 (4)0.2325 (3)0.047 (1)
C180.9329 (4)0.8462 (5)0.1465 (3)0.054 (1)
C190.9995 (4)0.9837 (5)0.1677 (4)0.057 (1)
C200.9978 (4)1.0593 (5)0.2732 (4)0.053 (1)
C210.9268 (4)0.9968 (4)0.3590 (4)0.048 (1)
C220.8804 (4)0.5891 (4)0.4026 (3)0.041 (1)
C230.8230 (5)0.4522 (4)0.3615 (4)0.055 (1)
C240.9003 (6)0.3775 (5)0.3040 (4)0.067 (1)
C251.0346 (6)0.4386 (6)0.2894 (4)0.068 (1)
C261.0930 (5)0.5722 (5)0.3331 (4)0.066 (1)
C271.0154 (4)0.6473 (5)0.3883 (4)0.055 (1)
H10.36730.47610.94300.059*
H20.23420.53161.08750.068*
H30.19910.74331.11310.070*
H50.24580.97481.04290.066*
H60.34101.11300.91500.064*
H100.48411.14420.73410.062*
H110.60831.05510.59890.059*
H170.82140.69010.21870.056*
H180.93350.79610.07430.065*
H191.04631.02560.10980.068*
H201.04401.15190.28720.064*
H210.92261.04820.42990.057*
H230.73210.41000.37240.066*
H240.86090.28580.27530.080*
H251.08590.38870.24960.082*
H261.18510.61290.32570.079*
H271.05570.73910.41640.066*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0491 (3)0.0284 (2)0.0430 (3)0.0196 (2)0.0135 (2)0.0106 (2)
Cl10.0487 (6)0.0407 (5)0.0486 (6)0.0149 (5)0.0070 (4)0.0032 (4)
Cl20.0657 (7)0.0277 (5)0.0676 (7)0.0161 (5)0.0059 (5)0.0081 (5)
N10.046 (2)0.036 (2)0.039 (2)0.018 (2)0.011 (1)0.011 (1)
N20.047 (2)0.032 (2)0.040 (2)0.020 (1)0.018 (2)0.011 (1)
N30.049 (2)0.033 (2)0.038 (2)0.020 (2)0.014 (1)0.009 (1)
N40.053 (2)0.034 (2)0.039 (2)0.023 (2)0.013 (2)0.008 (1)
N50.052 (2)0.034 (2)0.037 (2)0.016 (2)0.015 (2)0.012 (1)
C10.058 (3)0.042 (2)0.051 (2)0.018 (2)0.014 (2)0.016 (2)
C20.068 (3)0.055 (3)0.053 (3)0.021 (2)0.025 (2)0.022 (2)
C30.061 (3)0.070 (3)0.050 (3)0.027 (2)0.027 (2)0.015 (2)
C40.048 (2)0.052 (3)0.045 (2)0.024 (2)0.016 (2)0.011 (2)
C50.060 (3)0.060 (3)0.056 (3)0.036 (2)0.024 (2)0.004 (2)
C60.064 (3)0.045 (2)0.063 (3)0.036 (2)0.017 (2)0.006 (2)
C70.055 (3)0.040 (2)0.048 (2)0.029 (2)0.012 (2)0.009 (2)
C80.044 (2)0.038 (2)0.041 (2)0.023 (2)0.009 (2)0.006 (2)
C90.045 (2)0.040 (2)0.039 (2)0.022 (2)0.013 (2)0.009 (2)
C100.074 (3)0.037 (2)0.058 (3)0.032 (2)0.017 (2)0.016 (2)
C110.074 (3)0.039 (2)0.048 (2)0.029 (2)0.019 (2)0.020 (2)
C120.050 (2)0.031 (2)0.040 (2)0.020 (2)0.010 (2)0.007 (2)
C130.049 (2)0.034 (2)0.038 (2)0.018 (2)0.012 (2)0.008 (2)
C140.044 (2)0.036 (2)0.033 (2)0.013 (2)0.006 (2)0.003 (2)
C150.046 (2)0.035 (2)0.032 (2)0.014 (2)0.004 (2)0.003 (2)
C160.048 (2)0.044 (2)0.032 (2)0.018 (2)0.008 (2)0.010 (2)
C170.052 (3)0.050 (2)0.037 (2)0.014 (2)0.005 (2)0.006 (2)
C180.055 (3)0.070 (3)0.035 (2)0.017 (2)0.009 (2)0.009 (2)
C190.052 (3)0.076 (3)0.053 (3)0.025 (2)0.019 (2)0.034 (2)
C200.052 (3)0.048 (3)0.063 (3)0.014 (2)0.014 (2)0.021 (2)
C210.058 (3)0.036 (2)0.049 (2)0.014 (2)0.012 (2)0.006 (2)
C220.051 (2)0.044 (2)0.035 (2)0.025 (2)0.010 (2)0.007 (2)
C230.057 (3)0.049 (3)0.066 (3)0.026 (2)0.008 (2)0.006 (2)
C240.086 (4)0.060 (3)0.064 (3)0.043 (3)0.004 (3)0.004 (2)
C250.087 (4)0.093 (4)0.050 (3)0.065 (3)0.024 (3)0.013 (3)
C260.058 (3)0.079 (4)0.076 (3)0.038 (3)0.029 (3)0.028 (3)
C270.056 (3)0.057 (3)0.059 (3)0.024 (2)0.014 (2)0.013 (2)
Geometric parameters (Å, º) top
Cu1—N12.100 (3)C16—C211.382 (5)
Cu1—N21.963 (3)C16—C171.387 (5)
Cu1—N32.116 (3)C17—C181.377 (5)
Cu1—Cl12.396 (1)C18—C191.377 (6)
Cu1—Cl22.208 (1)C19—C201.370 (6)
N1—C11.317 (5)C20—C211.386 (5)
N1—C91.358 (4)C22—C271.369 (6)
N2—C121.320 (4)C22—C231.381 (6)
N2—C81.340 (4)C23—C241.386 (6)
N3—C131.337 (4)C24—C251.367 (7)
N3—N41.341 (4)C25—C261.359 (7)
N4—C151.325 (4)C26—C271.380 (6)
N5—C131.328 (4)C1—H10.93
N5—C141.331 (4)C2—H20.93
C1—C21.398 (6)C3—H30.93
C2—C31.380 (6)C5—H50.93
C3—C41.407 (6)C6—H60.93
C4—C91.400 (5)C10—H100.93
C4—C51.425 (5)C11—H110.93
C5—C61.364 (6)C17—H170.93
C6—C71.435 (5)C18—H180.93
C7—C81.391 (5)C19—H190.93
C7—C101.402 (5)C20—H200.93
C8—C91.426 (5)C21—H210.93
C10—C111.374 (5)C23—H230.93
C11—C121.395 (5)C24—H240.93
C12—C131.474 (5)C25—H250.93
C14—C151.430 (5)C26—H260.93
C14—C161.470 (5)C27—H270.93
C15—C221.470 (5)
N1—Cu1—N279.3 (1)C14—C15—C22123.6 (3)
N1—Cu1—N3154.5 (1)C21—C16—C17119.5 (4)
N1—Cu1—Cl193.9 (1)C21—C16—C14118.5 (3)
N1—Cu1—Cl298.8 (1)C17—C16—C14122.0 (4)
N2—Cu1—N376.3 (1)C18—C17—C16120.0 (4)
N2—Cu1—Cl195.5 (1)C19—C18—C17119.9 (4)
N2—Cu1—Cl2155.9 (1)C20—C19—C18120.8 (4)
N3—Cu1—Cl195.8 (1)C19—C20—C21119.5 (4)
N3—Cu1—Cl2100.4 (1)C16—C21—C20120.3 (4)
Cl1—Cu1—Cl2108.6 (1)C27—C22—C23118.5 (4)
C1—N1—C9117.1 (3)C27—C22—C15122.3 (4)
C1—N1—Cu1131.2 (3)C23—C22—C15119.2 (4)
C9—N1—Cu1111.2 (2)C22—C23—C24120.2 (4)
C12—N2—C8120.2 (3)C25—C24—C23120.1 (5)
C12—N2—Cu1122.0 (2)C26—C25—C24120.0 (4)
C8—N2—Cu1117.5 (2)C25—C26—C27119.9 (5)
C13—N3—N4118.4 (3)C22—C27—C26121.2 (4)
C13—N3—Cu1114.6 (2)N1—C1—H1118.4
N4—N3—Cu1125.9 (2)C2—C1—H1118.4
C15—N4—N3118.8 (3)C3—C2—H2120.3
C13—N5—C14116.3 (3)C1—C2—H2120.3
N1—C1—C2123.2 (4)C2—C3—H3120.3
C3—C2—C1119.4 (4)C4—C3—H3120.3
C2—C3—C4119.4 (4)C6—C5—H5118.9
C9—C4—C3116.2 (4)C4—C5—H5118.9
C9—C4—C5118.6 (4)C5—C6—H6119.8
C3—C4—C5125.3 (4)C7—C6—H6119.8
C6—C5—C4122.3 (4)C11—C10—H10119.8
C5—C6—C7120.3 (4)C7—C10—H10119.8
C8—C7—C10116.7 (3)C10—C11—H11120.6
C8—C7—C6117.5 (4)C12—C11—H11120.6
C10—C7—C6125.7 (4)C18—C17—H17120.0
N2—C8—C7122.5 (3)C16—C17—H17120.0
N2—C8—C9114.8 (3)C19—C18—H18120.1
C7—C8—C9122.6 (3)C17—C18—H18120.1
N1—C9—C4124.8 (3)C20—C19—H19119.6
N1—C9—C8116.5 (3)C18—C19—H19119.6
C4—C9—C8118.7 (3)C19—C20—H20120.3
C11—C10—C7120.4 (4)C21—C20—H20120.3
C10—C11—C12118.7 (4)C16—C21—H21119.9
N2—C12—C11121.4 (3)C20—C21—H21119.9
N2—C12—C13112.2 (3)C22—C23—H23119.9
C11—C12—C13126.4 (3)C24—C23—H23119.9
N5—C13—N3126.1 (3)C25—C24—H24119.9
N5—C13—C12119.6 (3)C23—C24—H24119.9
N3—C13—C12114.3 (3)C26—C25—H25120.0
N5—C14—C15119.1 (3)C24—C25—H25120.0
N5—C14—C16116.6 (3)C25—C26—H26120.1
C15—C14—C16124.3 (3)C27—C26—H26120.1
N4—C15—C14120.9 (3)C22—C27—H27119.4
N4—C15—C22115.5 (3)C26—C27—H27119.4
N2—Cu1—N1—C1178.6 (4)C7—C8—C9—N1179.6 (4)
N3—Cu1—N1—C1164.0 (3)N2—C8—C9—C4178.7 (4)
Cl2—Cu1—N1—C125.8 (4)C7—C8—C9—C40.5 (6)
Cl1—Cu1—N1—C183.7 (4)C8—C7—C10—C110.3 (7)
N2—Cu1—N1—C97.1 (3)C6—C7—C10—C11177.4 (4)
N3—Cu1—N1—C924.6 (5)C7—C10—C11—C120.8 (7)
Cl2—Cu1—N1—C9162.8 (3)C8—N2—C12—C111.4 (6)
Cl1—Cu1—N1—C987.7 (3)Cu1—N2—C12—C11174.7 (3)
N1—Cu1—N2—C12179.7 (3)C8—N2—C12—C13179.2 (3)
N3—Cu1—N2—C127.3 (3)Cu1—N2—C12—C136.0 (5)
Cl2—Cu1—N2—C1292.1 (4)C10—C11—C12—N21.7 (7)
Cl1—Cu1—N2—C1287.3 (3)C10—C11—C12—C13179.1 (4)
N1—Cu1—N2—C86.9 (3)C14—N5—C13—N31.5 (6)
N3—Cu1—N2—C8179.2 (3)C14—N5—C13—C12178.8 (3)
Cl2—Cu1—N2—C894.5 (3)N4—N3—C13—N55.3 (6)
Cl1—Cu1—N2—C886.1 (3)Cu1—N3—C13—N5173.8 (3)
N2—Cu1—N3—C137.3 (3)N4—N3—C13—C12175.0 (3)
N1—Cu1—N3—C1324.9 (5)Cu1—N3—C13—C126.5 (4)
Cl2—Cu1—N3—C13162.9 (3)N2—C12—C13—N5179.4 (3)
Cl1—Cu1—N3—C1387.0 (3)C11—C12—C13—N51.3 (6)
N2—Cu1—N3—N4174.7 (3)N2—C12—C13—N30.9 (5)
N1—Cu1—N3—N4167.6 (3)C11—C12—C13—N3178.4 (4)
Cl2—Cu1—N3—N429.7 (3)C13—N5—C14—C154.3 (5)
Cl1—Cu1—N3—N480.5 (3)C13—N5—C14—C16176.6 (3)
C13—N3—N4—C152.9 (5)N3—N4—C15—C142.7 (5)
Cu1—N3—N4—C15169.9 (3)N3—N4—C15—C22176.6 (3)
C9—N1—C1—C21.5 (6)N5—C14—C15—N46.5 (6)
Cu1—N1—C1—C2172.6 (3)C16—C14—C15—N4174.4 (4)
N1—C1—C2—C31.8 (7)N5—C14—C15—C22172.7 (4)
C1—C2—C3—C41.1 (7)C16—C14—C15—C226.3 (6)
C2—C3—C4—C90.3 (7)N5—C14—C16—C2139.8 (5)
C2—C3—C4—C5178.9 (4)C15—C14—C16—C21139.3 (4)
C9—C4—C5—C61.5 (7)N5—C14—C16—C17140.0 (4)
C3—C4—C5—C6179.8 (5)C15—C14—C16—C1740.9 (6)
C4—C5—C6—C70.1 (7)C21—C16—C17—C180.5 (6)
C5—C6—C7—C81.5 (7)C14—C16—C17—C18179.6 (4)
C5—C6—C7—C10179.2 (4)C16—C17—C18—C191.1 (6)
C12—N2—C8—C70.3 (6)C17—C18—C19—C201.0 (7)
Cu1—N2—C8—C7173.8 (3)C18—C19—C20—C210.7 (7)
C12—N2—C8—C9178.9 (3)C17—C16—C21—C202.2 (6)
Cu1—N2—C8—C95.4 (5)C14—C16—C21—C20177.9 (4)
C10—C7—C8—N20.6 (6)C19—C20—C21—C162.3 (6)
C6—C7—C8—N2177.3 (4)N4—C15—C22—C27131.1 (4)
C10—C7—C8—C9179.8 (4)C14—C15—C22—C2748.2 (6)
C6—C7—C8—C91.9 (6)N4—C15—C22—C2348.6 (5)
C1—N1—C9—C40.6 (6)C14—C15—C22—C23132.0 (4)
Cu1—N1—C9—C4173.4 (3)C27—C22—C23—C242.0 (6)
C1—N1—C9—C8179.4 (4)C15—C22—C23—C24178.2 (4)
Cu1—N1—C9—C86.6 (4)C22—C23—C24—C251.1 (7)
C3—C4—C9—N10.0 (6)C23—C24—C25—C261.1 (7)
C5—C4—C9—N1178.7 (4)C24—C25—C26—C272.4 (7)
C3—C4—C9—C8180.0 (4)C23—C22—C27—C260.7 (6)
C5—C4—C9—C81.2 (6)C15—C22—C27—C26179.5 (4)
N2—C8—C9—N11.2 (5)C25—C26—C27—C221.5 (7)
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds