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In the title compound, [AgCl(C12H8N2)]n, the Ag atom is four-coordinate in a highly distorted tetrahedral environment formed by two N atoms of phenanthroline and two Cl atoms. The Ag atoms are bridged by Cl atoms and the compound forms a one-dimensional polymer. Ag and Cl atoms lie on twofold rotation axes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804023724/ac6117sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804023724/ac6117Isup2.hkl
Contains datablock I

CCDC reference: 252950

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.036
  • wR factor = 0.066
  • Data-to-parameter ratio = 16.2

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: 0.456 0.810 Tmin' and Tmax expected: 0.805 0.809 RR' = 0.566 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.56
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.530 From the CIF: _refine_ls_abs_structure_Flack_su 0.060 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.53 PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ... 531.70 Ang-3 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT480_ALERT_4_C Long H...A H-Bond Reported H2 .. CL1 .. 2.88 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H6 .. CL1 .. 2.96 Ang. PLAT731_ALERT_1_C Bond Calc 2.535(3), Rep 2.5350(10) ...... 3.00 su-Rat AG1 -CL1 1.555 1.556 PLAT731_ALERT_1_C Bond Calc 2.535(3), Rep 2.5350(10) ...... 3.00 su-Rat CL1 -AG1 1.555 1.554
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 27.40 From the CIF: _reflns_number_total 1215 Count of symmetry unique reflns 651 Completeness (_total/calc) 186.64% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 564 Fraction of Friedel pairs measured 0.866 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku/MSC, 2004); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004) and CRYSTALS (Watkin et al., 1996); program(s) used to solve structure: SIR97 (Altomare et al., 1999) and DIRDIF99 (Beurskens et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1996); software used to prepare material for publication: CrystalStructure.

(I) top
Crystal data top
[AgCl(C12H8N2)]F(000) = 316.00
Mr = 323.52Dx = 2.020 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.7107 Å
Hall symbol: c_2yCell parameters from 2250 reflections
a = 12.566 (14) Åθ = 3.4–27.4°
b = 10.235 (11) ŵ = 2.11 mm1
c = 4.279 (4) ÅT = 296 K
β = 104.92 (4)°Prism, red
V = 531.7 (8) Å30.10 × 0.10 × 0.10 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
686 reflections with F2 > 2σ(F2)
Detector resolution: 10.00 pixels mm-1Rint = 0.043
ω scansθmax = 27.4°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1616
Tmin = 0.456, Tmax = 0.810k = 1313
2616 measured reflectionsl = 55
1215 independent reflections
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0268P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.036(Δ/σ)max < 0.001
wR(F2) = 0.066Δρmax = 0.41 e Å3
S = 0.89Δρmin = 0.52 e Å3
1215 reflectionsAbsolute structure: Flack (1983), 564 Friedel pairs [CHECK?]
75 parametersAbsolute structure parameter: 0.53 (6)
All H-atom parameters refined
Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement using all reflections. The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ag10.50000.50819 (6)0.00000.0562 (2)
Cl10.50000.6411 (2)0.50000.0530 (6)
N10.4093 (4)0.3159 (4)0.120 (1)0.041 (1)
C10.3237 (5)0.3159 (6)0.247 (1)0.053 (2)
C20.2735 (6)0.2023 (8)0.318 (2)0.067 (2)
C30.3164 (6)0.0841 (7)0.260 (1)0.061 (2)
C40.4080 (6)0.0796 (6)0.132 (2)0.045 (2)
C50.4531 (4)0.1977 (5)0.064 (1)0.039 (1)
C60.4563 (6)0.0409 (6)0.067 (2)0.063 (3)
H10.29550.39590.29070.064*
H20.21250.20640.40360.081*
H30.28440.00680.30490.074*
H60.42770.11980.11610.075*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag10.0726 (5)0.0397 (3)0.0601 (4)0.00000.0239 (3)0.0000
Cl10.084 (2)0.037 (1)0.047 (1)0.00000.032 (1)0.0000
N10.043 (3)0.043 (3)0.040 (3)0.002 (2)0.014 (2)0.001 (2)
C10.053 (4)0.064 (4)0.043 (3)0.010 (3)0.014 (3)0.002 (3)
C20.046 (4)0.107 (6)0.049 (4)0.017 (4)0.013 (3)0.000 (4)
C30.063 (5)0.074 (4)0.040 (3)0.034 (4)0.001 (3)0.011 (3)
C40.053 (5)0.041 (4)0.035 (3)0.014 (3)0.000 (3)0.009 (3)
C50.048 (4)0.037 (3)0.027 (3)0.004 (2)0.001 (3)0.003 (2)
C60.081 (8)0.035 (3)0.053 (5)0.008 (3)0.016 (4)0.012 (3)
Geometric parameters (Å, º) top
Ag1—Cl12.535 (3)C2—C31.37 (1)
Ag1—Cl1i2.535 (1)C2—H20.9300
Ag1—N12.396 (5)C3—C41.40 (1)
Ag1—N1ii2.396 (5)C3—H30.9300
Cl1—Ag1iii2.535 (1)C4—C51.397 (9)
N1—C11.323 (9)C4—C61.43 (1)
N1—C51.376 (7)C5—C5ii1.423 (8)
C1—C21.39 (1)C6—C6ii1.36 (1)
C1—H10.9300C6—H60.9300
Ag1···C13.333 (7)C4···C4ix3.394 (8)
Ag1···C1ii3.333 (7)C4···C5ii2.44 (1)
Ag1···C53.257 (5)C4···C6ii2.43 (1)
Ag1···C5ii3.257 (5)C4···H1xi3.3110
Ag1···H13.3344C4···H23.2463
Ag1···H1ii3.3344C4···H3iii3.5584
Ag1···H2iv3.4428C4···H32.0261
Ag1···H2v3.4428C4···H62.0585
Ag1···H3iv3.4748C4···H6ii3.2685
Ag1···H3v3.4748C5···N1ii2.405 (8)
Cl1···H1iii3.5384C5···C2iii3.403 (7)
Cl1···H1ii3.5384C5···C4ii2.44 (1)
Cl1···H2vi2.8834C5···C62.442 (8)
Cl1···H2v2.8834C5···C6ii2.811 (9)
Cl1···H6vii2.9570C5···H13.1566
Cl1···H6viii2.9570C5···H2iii3.5703
N1···N1ii2.733 (8)C5···H33.2395
N1···N1ix3.455 (6)C5···H63.2778
N1···C22.394 (9)C6···C4ii2.43 (1)
N1···C32.776 (8)C6···C5ii2.811 (9)
N1···C42.420 (8)C6···C6ix3.59 (1)
N1···C5ii2.405 (8)C6···H1xi3.2061
N1···H1iii3.5644C6···H3iii3.4506
N1···H11.9446C6···H32.6601
N1···H2iii3.5883C6···H6ii1.9945
N1···H23.2225C6···H6ix3.5184
N1···H3v3.2821H1···Cl1i3.5384
C1···C32.375 (9)H1···N1i3.5644
C1···C42.735 (9)H1···C3v3.0867
C1···C52.318 (9)H1···C3x3.2840
C1···H22.0345H1···C4v3.3110
C1···H33.2206H1···C6v3.2061
C1···H3v3.0969H2···Ag1xiii3.4428
C1···H3x3.2680H2···Cl1xiv2.8834
C1···H6v3.2093H2···N1i3.5883
C2···C42.40 (1)H2···C5i3.5703
C2···C52.75 (1)H3···Ag1xiii3.4748
C2···C5i3.403 (7)H3···N1xi3.2821
C2···H12.0087H3···C1xi3.0969
C2···H32.0068H3···C1xii3.2680
C2···H6v3.2777H3···C4i3.5584
C3···C52.396 (9)H3···C6i3.4506
C3···C62.48 (1)H6···Cl1xv2.9570
C3···H13.2078H6···C1xi3.2093
C3···H1xi3.0867H6···C2xi3.2777
C3···H1xii3.2840H6···C4ii3.2685
C3···H22.0165H6···C6ii1.9945
C3···H62.6698H6···C6ix3.5184
C4···C4ii2.82 (1)
Cl1—Ag1—Cl1i115.10 (5)C3—C2—H2120.8984
Cl1—Ag1—N1136.5 (1)H2—C2—C1120.8981
Cl1—Ag1—N1ii99.0 (1)C4—C3—C2120.2 (7)
Cl1i—Ag1—N199.0 (1)C4—C3—H3119.8908
Cl1i—Ag1—N1ii136.5 (1)H3—C3—C2119.8881
N1—Ag1—N1ii69.6 (2)C5—C4—C3118.2 (6)
Ag1iii—Cl1—Ag1115.10 (7)C5—C4—C6119.3 (7)
C1—N1—Ag1124.8 (4)C6—C4—C3122.6 (7)
C1—N1—C5118.4 (5)C5ii—C5—N1118.4 (5)
C5—N1—Ag1116.8 (4)C5ii—C5—C4120.1 (5)
C2—C1—N1123.5 (6)C6ii—C6—C4120.6 (6)
C2—C1—H1118.2479C6ii—C6—H6119.6858
H1—C1—N1118.2521H6—C6—C4119.6841
C3—C2—C1118.2 (7)
Cl1—Ag1—N1—C1101.2 (4)C1—C2—C3—C40.1 (7)
Ag1—N1—C1—C2179.1 (4)C2—C3—C4—C50.6 (8)
Ag1—N1—C5—C4178.8 (4)C3—C4—C5—N10.1 (6)
N1—C1—C2—C31.2 (9)C3—C4—C6—H61.9
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z; (iii) x, y, z1; (iv) x+1/2, y+1/2, z; (v) x+1/2, y+1/2, z; (vi) x+1/2, y+1/2, z1; (vii) x, y+1, z1; (viii) x+1, y+1, z; (ix) x+1, y, z+1; (x) x+1/2, y+1/2, z+1; (xi) x+1/2, y1/2, z; (xii) x+1/2, y1/2, z+1; (xiii) x1/2, y1/2, z; (xiv) x1/2, y1/2, z+1; (xv) x, y1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2···Cl1xiv0.932.883.765 (8)159
C6—H6···Cl1xv0.932.963.716 (7)140
Symmetry codes: (xiv) x1/2, y1/2, z+1; (xv) x, y1, z+1.
 

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