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In the centrosymmetric title compound, [Cd(NO3)2(C20H14N4)2], the dihedral angle between the phenyl rings attached to one heterocycle is 54.13 (5)°. The crystal structure is stabilized by O...C, C—H...O, C—H...π and π–π inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604757X/ng2148sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680604757X/ng2148Isup2.hkl
Contains datablock I

CCDC reference: 630185

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.001 Å
  • R factor = 0.028
  • wR factor = 0.082
  • Data-to-parameter ratio = 43.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT432_ALERT_2_C Short Inter X...Y Contact O3 .. C7 .. 2.94 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: S. G. Teoh, Eltayeb N. E., Yamin, B. M. and Ibrahim, K. is involved in the extraction and synthesis of the title compound and H.K. Fun and Jeannie B.-J. Teh is involved in the structure determination. All parties are involved in writing up the manuscript.
PUBL023_ALERT_1_A There is a mismatched ^ on line 98
              Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-\^2^N,N']bis(nitrato-
              If you require a ^ then it should be escaped
              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C
PUBL023_ALERT_1_A There is a mismatched ^ on line 284
              Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-\^2^N,N']bis(nitrato-
              If you require a ^ then it should be escaped
              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C

3 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

Bis[5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine-κ2N,N']bis(nitrato- κO)cadmium(II) top
Crystal data top
[Cd(NO3)2(C20H14N4)2]F(000) = 1736
Mr = 857.12Dx = 1.585 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 8987 reflections
a = 15.8191 (2) Åθ = 1.5–40.0°
b = 8.4756 (1) ŵ = 0.67 mm1
c = 26.8765 (4) ÅT = 100 K
β = 94.809 (1)°Slab, yellow
V = 3590.82 (8) Å30.31 × 0.26 × 0.12 mm
Z = 4
Data collection top
Bruker SMART APEX-2 CCD
diffractometer
11133 independent reflections
Radiation source: fine-focus sealed tube9320 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
Detector resolution: 8.33 pixels mm-1θmax = 40.0°, θmin = 1.5°
ω scansh = 2828
Absorption correction: multi-scan
(SADABS;, Bruker, 2005)
k = 1515
Tmin = 0.817, Tmax = 0.923l = 4848
81732 measured reflections
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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.0397P)2 + 1.338P]
where P = (Fo2 + 2Fc2)/3
11133 reflections(Δ/σ)max < 0.001
259 parametersΔρmax = 0.64 e Å3
0 restraintsΔρmin = 0.42 e Å3
Special details top

Experimental. IR (KBr, cm-1): v(C—H) 3070, 3040, v(C=N) 1618, v(C=C) 1599, 1574, 1509, vasym(N—O) 1482, vsym(N—O) 1384, v(C—N) 1255.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.75000.75000.00000.01449 (2)
O10.76408 (5)0.58987 (10)0.07262 (3)0.02441 (15)
O20.67270 (8)0.45965 (12)0.03390 (4)0.0410 (3)
O30.71299 (6)0.37000 (10)0.10364 (3)0.02960 (17)
N10.88998 (5)0.69673 (10)0.02479 (3)0.01613 (12)
N20.75507 (5)0.56940 (9)0.06611 (3)0.01558 (12)
N30.68655 (5)0.51789 (9)0.08682 (3)0.01570 (12)
N40.84597 (5)0.47358 (9)0.13362 (3)0.01460 (12)
N50.71585 (6)0.47027 (10)0.06999 (3)0.01882 (14)
C10.95550 (7)0.75930 (12)0.00315 (4)0.02023 (16)
H1A0.94440.83020.02300.024*
C21.03951 (7)0.72230 (14)0.01828 (4)0.02235 (18)
H2A1.08380.76850.00280.027*
C31.05562 (6)0.61529 (13)0.05681 (4)0.02171 (17)
H3A1.11110.58660.06720.026*
C40.98805 (6)0.55119 (12)0.07981 (4)0.01825 (15)
H4A0.99760.47950.10590.022*
C50.90602 (5)0.59605 (10)0.06317 (3)0.01458 (13)
C60.83173 (5)0.53964 (10)0.08836 (3)0.01360 (12)
C70.77827 (5)0.43203 (10)0.15679 (3)0.01366 (12)
C80.79673 (6)0.38213 (10)0.20942 (3)0.01473 (13)
C90.87096 (6)0.29700 (12)0.22245 (4)0.01770 (14)
H9A0.90540.26580.19780.021*
C100.89352 (7)0.25880 (11)0.27213 (4)0.02017 (17)
H10A0.94250.20060.28060.024*
C110.84296 (6)0.30752 (12)0.30922 (4)0.01976 (16)
H11A0.85850.28310.34250.024*
C120.76910 (7)0.39279 (11)0.29657 (4)0.01925 (16)
H12A0.73540.42560.32140.023*
C130.74570 (6)0.42891 (11)0.24682 (4)0.01783 (15)
H13A0.69590.48450.23840.021*
C140.69577 (5)0.44572 (10)0.13103 (3)0.01351 (12)
C150.61602 (5)0.38663 (10)0.14924 (3)0.01416 (13)
C160.61406 (6)0.24508 (10)0.17580 (4)0.01593 (13)
H16A0.66360.18710.18250.019*
C170.53840 (6)0.19065 (12)0.19223 (4)0.01912 (15)
H17A0.53760.09630.20990.023*
C180.46375 (7)0.27655 (12)0.18246 (4)0.02036 (17)
H18A0.41350.24130.19440.024*
C190.46461 (6)0.41559 (12)0.15479 (4)0.01882 (15)
H19A0.41470.47200.14750.023*
C200.54029 (6)0.46996 (11)0.13809 (3)0.01655 (14)
H20A0.54060.56230.11940.020*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.01369 (4)0.01887 (4)0.01091 (4)0.00173 (3)0.00108 (2)0.00215 (2)
O10.0225 (3)0.0228 (3)0.0281 (4)0.0020 (3)0.0035 (3)0.0060 (3)
O20.0637 (7)0.0316 (5)0.0314 (5)0.0088 (4)0.0256 (5)0.0043 (4)
O30.0380 (5)0.0237 (4)0.0270 (4)0.0012 (3)0.0020 (3)0.0122 (3)
N10.0144 (3)0.0203 (3)0.0138 (3)0.0003 (2)0.0016 (2)0.0002 (2)
N20.0126 (3)0.0173 (3)0.0166 (3)0.0004 (2)0.0007 (2)0.0031 (2)
N30.0134 (3)0.0173 (3)0.0162 (3)0.0006 (2)0.0004 (2)0.0033 (2)
N40.0140 (3)0.0148 (3)0.0145 (3)0.0008 (2)0.0013 (2)0.0005 (2)
N50.0210 (3)0.0183 (3)0.0167 (3)0.0037 (3)0.0007 (3)0.0019 (2)
C10.0170 (4)0.0275 (5)0.0167 (4)0.0024 (3)0.0042 (3)0.0001 (3)
C20.0150 (4)0.0322 (5)0.0203 (4)0.0029 (3)0.0047 (3)0.0042 (3)
C30.0135 (3)0.0299 (5)0.0217 (4)0.0013 (3)0.0010 (3)0.0054 (3)
C40.0135 (3)0.0222 (4)0.0186 (4)0.0028 (3)0.0008 (3)0.0026 (3)
C50.0130 (3)0.0168 (3)0.0139 (3)0.0010 (2)0.0006 (2)0.0022 (2)
C60.0129 (3)0.0140 (3)0.0136 (3)0.0005 (2)0.0003 (2)0.0005 (2)
C70.0138 (3)0.0126 (3)0.0141 (3)0.0011 (2)0.0014 (2)0.0000 (2)
C80.0146 (3)0.0144 (3)0.0145 (3)0.0004 (2)0.0025 (3)0.0013 (2)
C90.0140 (3)0.0196 (4)0.0191 (4)0.0005 (3)0.0006 (3)0.0054 (3)
C100.0152 (3)0.0238 (4)0.0206 (4)0.0011 (3)0.0033 (3)0.0086 (3)
C110.0208 (4)0.0213 (4)0.0163 (4)0.0055 (3)0.0041 (3)0.0044 (3)
C120.0225 (4)0.0199 (4)0.0150 (4)0.0016 (3)0.0005 (3)0.0004 (3)
C130.0189 (4)0.0181 (4)0.0160 (3)0.0025 (3)0.0017 (3)0.0010 (3)
C140.0127 (3)0.0132 (3)0.0142 (3)0.0008 (2)0.0012 (2)0.0005 (2)
C150.0137 (3)0.0152 (3)0.0133 (3)0.0003 (2)0.0007 (2)0.0002 (2)
C160.0169 (3)0.0156 (3)0.0152 (3)0.0006 (3)0.0008 (3)0.0004 (2)
C170.0211 (4)0.0193 (4)0.0171 (4)0.0024 (3)0.0031 (3)0.0007 (3)
C180.0175 (4)0.0255 (4)0.0184 (4)0.0037 (3)0.0037 (3)0.0030 (3)
C190.0137 (3)0.0233 (4)0.0193 (4)0.0009 (3)0.0003 (3)0.0030 (3)
C200.0144 (3)0.0178 (3)0.0170 (3)0.0010 (3)0.0015 (3)0.0001 (3)
Geometric parameters (Å, º) top
Cd1—N1i2.3030 (8)C7—C141.4299 (12)
Cd1—N12.3030 (8)C7—C81.4819 (12)
Cd1—N22.3415 (8)C8—C91.3974 (13)
Cd1—N2i2.3415 (8)C8—C131.3983 (13)
Cd1—O1i2.4030 (8)C9—C101.3911 (14)
Cd1—O12.4030 (8)C9—H9A0.9300
O1—N51.2742 (12)C10—C111.3920 (16)
O2—N51.2355 (13)C10—H10A0.9300
O3—N51.2390 (11)C11—C121.3916 (15)
N1—C11.3396 (13)C11—H11A0.9300
N1—C51.3464 (12)C12—C131.3911 (13)
N2—C61.3306 (11)C12—H12A0.9300
N2—N31.3329 (11)C13—H13A0.9300
N3—C141.3334 (11)C14—C151.4784 (12)
N4—C71.3305 (12)C15—C161.3977 (12)
N4—C61.3410 (11)C15—C201.4012 (12)
C1—C21.3925 (15)C16—C171.3889 (14)
C1—H1A0.9300C16—H16A0.9300
C2—C31.3841 (17)C17—C181.3933 (15)
C2—H2A0.9300C17—H17A0.9300
C3—C41.3895 (15)C18—C191.3941 (15)
C3—H3A0.9300C18—H18A0.9300
C4—C51.3897 (13)C19—C201.3918 (14)
C4—H4A0.9300C19—H19A0.9300
C5—C61.4836 (12)C20—H20A0.9300
N1i—Cd1—N1180.00 (4)N4—C6—C5117.99 (7)
N1i—Cd1—N2108.58 (3)N4—C7—C14119.32 (8)
N1—Cd1—N271.42 (3)N4—C7—C8114.86 (7)
N1i—Cd1—N2i71.42 (3)C14—C7—C8125.75 (8)
N1—Cd1—N2i108.58 (3)C9—C8—C13119.34 (8)
N2—Cd1—N2i180.00 (4)C9—C8—C7118.73 (8)
N1i—Cd1—O1i88.39 (3)C13—C8—C7121.72 (8)
N1—Cd1—O1i91.61 (3)C10—C9—C8120.20 (9)
N2—Cd1—O1i75.67 (3)C10—C9—H9A119.9
N2i—Cd1—O1i104.33 (3)C8—C9—H9A119.9
N1i—Cd1—O191.61 (3)C9—C10—C11120.12 (9)
N1—Cd1—O188.39 (3)C9—C10—H10A119.9
N2—Cd1—O1104.33 (3)C11—C10—H10A119.9
N2i—Cd1—O175.67 (3)C12—C11—C10120.01 (9)
O1i—Cd1—O1180.00 (2)C12—C11—H11A120.0
N5—O1—Cd1107.91 (6)C10—C11—H11A120.0
C1—N1—C5118.72 (8)C13—C12—C11119.96 (9)
C1—N1—Cd1123.85 (7)C13—C12—H12A120.0
C5—N1—Cd1117.43 (6)C11—C12—H12A120.0
C6—N2—N3119.52 (8)C12—C13—C8120.36 (9)
C6—N2—Cd1115.90 (6)C12—C13—H13A119.8
N3—N2—Cd1123.63 (6)C8—C13—H13A119.8
N2—N3—C14119.36 (8)N3—C14—C7119.73 (8)
C7—N4—C6117.03 (7)N3—C14—C15114.69 (7)
O2—N5—O3122.30 (10)C7—C14—C15125.58 (8)
O2—N5—O1118.31 (9)C16—C15—C20119.13 (8)
O3—N5—O1119.38 (9)C16—C15—C14121.06 (8)
N1—C1—C2122.57 (10)C20—C15—C14119.76 (8)
N1—C1—H1A118.7C17—C16—C15120.26 (9)
C2—C1—H1A118.7C17—C16—H16A119.9
C3—C2—C1118.52 (10)C15—C16—H16A119.9
C3—C2—H2A120.7C16—C17—C18120.39 (9)
C1—C2—H2A120.7C16—C17—H17A119.8
C2—C3—C4119.26 (9)C18—C17—H17A119.8
C2—C3—H3A120.4C17—C18—C19119.74 (9)
C4—C3—H3A120.4C17—C18—H18A120.1
C3—C4—C5118.83 (9)C19—C18—H18A120.1
C3—C4—H4A120.6C20—C19—C18119.94 (9)
C5—C4—H4A120.6C20—C19—H19A120.0
N1—C5—C4122.06 (8)C18—C19—H19A120.0
N1—C5—C6116.63 (8)C19—C20—C15120.48 (9)
C4—C5—C6121.26 (8)C19—C20—H20A119.8
N2—C6—N4124.35 (8)C15—C20—H20A119.8
N2—C6—C5117.44 (8)
N1i—Cd1—O1—N564.98 (7)C7—N4—C6—N21.80 (13)
N1—Cd1—O1—N5115.02 (7)C7—N4—C6—C5176.26 (7)
N2—Cd1—O1—N544.66 (7)N1—C5—C6—N211.60 (12)
N2i—Cd1—O1—N5135.34 (7)C4—C5—C6—N2170.72 (8)
N2—Cd1—N1—C1178.83 (9)N1—C5—C6—N4163.24 (8)
N2i—Cd1—N1—C11.17 (9)C4—C5—C6—N414.43 (12)
O1i—Cd1—N1—C1106.88 (8)C6—N4—C7—C145.72 (12)
O1—Cd1—N1—C173.12 (8)C6—N4—C7—C8171.24 (7)
N2—Cd1—N1—C50.86 (6)N4—C7—C8—C936.39 (11)
N2i—Cd1—N1—C5179.14 (6)C14—C7—C8—C9146.87 (9)
O1i—Cd1—N1—C573.43 (7)N4—C7—C8—C13138.28 (9)
O1—Cd1—N1—C5106.57 (7)C14—C7—C8—C1338.45 (13)
N1i—Cd1—N2—C6172.87 (6)C13—C8—C9—C100.26 (14)
N1—Cd1—N2—C67.13 (6)C7—C8—C9—C10175.06 (8)
O1i—Cd1—N2—C689.55 (7)C8—C9—C10—C111.08 (15)
O1—Cd1—N2—C690.45 (7)C9—C10—C11—C120.86 (15)
N1i—Cd1—N2—N34.11 (8)C10—C11—C12—C130.18 (15)
N1—Cd1—N2—N3175.89 (8)C11—C12—C13—C81.00 (15)
O1i—Cd1—N2—N379.20 (7)C9—C8—C13—C120.78 (14)
O1—Cd1—N2—N3100.80 (7)C7—C8—C13—C12173.86 (8)
C6—N2—N3—C144.05 (13)N2—N3—C14—C73.31 (13)
Cd1—N2—N3—C14164.33 (6)N2—N3—C14—C15177.11 (8)
Cd1—O1—N5—O21.08 (12)N4—C7—C14—N38.41 (12)
Cd1—O1—N5—O3179.67 (8)C8—C7—C14—N3168.20 (8)
C5—N1—C1—C21.08 (15)N4—C7—C14—C15172.07 (8)
Cd1—N1—C1—C2178.61 (8)C8—C7—C14—C1511.32 (13)
N1—C1—C2—C30.74 (16)N3—C14—C15—C16143.77 (9)
C1—C2—C3—C41.42 (16)C7—C14—C15—C1636.69 (13)
C2—C3—C4—C50.34 (15)N3—C14—C15—C2033.61 (12)
C1—N1—C5—C42.24 (14)C7—C14—C15—C20145.93 (9)
Cd1—N1—C5—C4177.47 (7)C20—C15—C16—C172.01 (13)
C1—N1—C5—C6175.42 (8)C14—C15—C16—C17179.41 (8)
Cd1—N1—C5—C64.87 (10)C15—C16—C17—C180.06 (14)
C3—C4—C5—N11.54 (14)C16—C17—C18—C191.85 (15)
C3—C4—C5—C6176.01 (9)C17—C18—C19—C201.54 (15)
N3—N2—C6—N47.00 (13)C18—C19—C20—C150.56 (14)
Cd1—N2—C6—N4162.25 (7)C16—C15—C20—C192.32 (13)
N3—N2—C6—C5178.52 (8)C14—C15—C20—C19179.76 (8)
Cd1—N2—C6—C512.23 (10)
Symmetry code: (i) x+3/2, y+3/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2A···O2ii0.932.413.309 (2)162
C3—H3A···O1iii0.932.473.337 (1)155
C13—H13A···Cgiv0.933.063.672 (1)125
C17—H17A···Cgv0.933.163.852 (1)132
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x+2, y+1, z; (iv) x+3/2, y+1/2, z+1/2; (v) x+3/2, y1/2, z+1/2.
 

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