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The binicotinate dianion in cadmium binicotinate, [Cd(C12H6N2O4)], lies on a special position of 2 symmetry; the Cd atom lies on another special position of 2 symmetry. The carboxy CO2 unit chelates to the Cd atom [Cd-O 2.304 (2) and 2.396 (2) Å]; the Cd atom is linked to one N atom of another binicotinate group [Cd-N1 2.315 (2) Å] and to the N atom of a third binicotinate group in a six-coordinate, distorted octahedral environment.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804003940/bt6410sup1.cif
Contains datablocks I, cdm

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804003940/bt6410Isup2.hkl
Contains datablock I

CCDC reference: 236048

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.019
  • wR factor = 0.045
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
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 28.20 From the CIF: _reflns_number_total 1314 Count of symmetry unique reflns 772 Completeness (_total/calc) 170.21% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 542 Fraction of Friedel pairs measured 0.702 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

2,2'-Bipyridyl-3,3'-dicarboxylatocadmium(II) top
Crystal data top
[Cd(C12H6N2O4)]Dx = 2.144 Mg m3
Mr = 354.59Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4n2Cell parameters from 2772 reflections
Hall symbol: P -4 -2nθ = 3.5–28.2°
a = 8.1791 (6) ŵ = 2.00 mm1
c = 16.420 (1) ÅT = 294 K
V = 1098.4 (1) Å3Needle, yellow
Z = 40.30 × 0.10 × 0.10 mm
F(000) = 688
Data collection top
Bruker SMART APEX area-detector
diffractometer
1314 independent reflections
Radiation source: fine-focus sealed tube1276 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scanθmax = 28.2°, θmin = 3.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1010
Tmin = 0.678, Tmax = 0.825k = 98
4888 measured reflectionsl = 2115
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.019H-atom parameters constrained
wR(F2) = 0.045 w = 1/[σ2(Fo2) + (0.0236P)2 + 0.1528P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
1314 reflectionsΔρmax = 0.37 e Å3
87 parametersΔρmin = 0.35 e Å3
0 restraintsAbsolute structure: Flack parameter from 548 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.71465 (2)0.78535 (2)0.75000.01865 (8)
N11.4751 (3)0.8065 (2)0.8244 (1)0.0196 (4)
O10.8972 (2)0.8095 (2)0.8635 (1)0.0318 (4)
O20.9953 (3)0.7960 (2)0.7387 (1)0.0338 (5)
C11.3220 (5)0.8087 (4)0.7954 (1)0.0161 (5)
C21.1858 (3)0.8106 (3)0.8475 (2)0.0196 (5)
C31.2131 (3)0.8108 (4)0.9308 (2)0.0259 (6)
C41.3711 (3)0.8066 (3)0.9603 (2)0.0293 (6)
C51.4982 (3)0.8037 (3)0.9054 (2)0.0251 (5)
C61.0142 (3)0.8048 (3)0.8144 (2)0.0225 (5)
H31.12520.81380.96670.031*
H41.39120.80581.01610.035*
H51.60460.79960.92520.030*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0169 (1)0.0169 (1)0.0222 (1)0.0003 (1)0.0001 (1)0.0001 (1)
N10.017 (1)0.020 (1)0.022 (1)0.001 (1)0.001 (1)0.002 (1)
O10.018 (1)0.045 (1)0.033 (1)0.000 (1)0.004 (1)0.003 (1)
O20.019 (1)0.058 (1)0.025 (1)0.001 (1)0.003 (1)0.007 (1)
C10.019 (2)0.009 (1)0.020 (1)0.000 (1)0.001 (1)0.000 (1)
C20.017 (1)0.020 (1)0.021 (1)0.000 (1)0.001 (1)0.000 (1)
C30.022 (1)0.033 (2)0.023 (1)0.003 (1)0.005 (1)0.001 (1)
C40.029 (2)0.040 (2)0.019 (1)0.004 (1)0.003 (1)0.003 (1)
C50.022 (1)0.032 (2)0.022 (1)0.000 (1)0.005 (1)0.005 (1)
C60.018 (1)0.015 (1)0.034 (2)0.000 (1)0.001 (1)0.004 (1)
Geometric parameters (Å, º) top
Cd1—O12.396 (2)C1—C21.405 (4)
Cd1—O1i2.396 (2)C1—C1iv1.498 (4)
Cd1—O22.304 (2)C2—C31.386 (4)
Cd1—O2i2.304 (2)C2—C61.506 (4)
Cd1—N1ii2.315 (2)C3—C41.381 (4)
Cd1—N1iii2.315 (2)C4—C51.376 (4)
N1—C11.339 (5)C3—H30.93
N1—C51.344 (3)C4—H40.93
O1—C61.251 (3)C5—H50.93
O2—C61.256 (3)
O1—Cd1—O1i135.0 (1)C6—O2—Cd192.6 (2)
O1—Cd1—O255.9 (1)N1—C1—C2121.6 (2)
O1—Cd1—O2i92.5 (1)N1—C1—C1iv115.0 (3)
O1—Cd1—N1ii96.4 (1)C2—C1—C1iv123.2 (4)
O1—Cd1—N1iii112.8 (1)C3—C2—C1118.3 (2)
O1i—Cd1—O292.5 (1)C3—C2—C6120.4 (2)
O1i—Cd1—O2i55.9 (1)C1—C2—C6121.3 (2)
O1i—Cd1—N1ii112.8 (1)C4—C3—C2119.8 (2)
O1i—Cd1—N1iii96.4 (1)C5—C4—C3118.5 (2)
O2—Cd1—O2i94.7 (1)N1—C5—C4122.8 (2)
O2—Cd1—N1ii152.0 (1)O1—C6—O2123.0 (3)
O2—Cd1—N1iii90.0 (1)O1—C6—C2118.7 (2)
O2i—Cd1—N1ii90.0 (1)O2—C6—C2118.3 (2)
O2i—Cd1—N1iii152.0 (1)C4—C3—H3120.1
N1ii—Cd1—N1iii98.7 (1)C2—C3—H3120.1
C1—N1—C5118.9 (2)C5—C4—H4120.7
C1—N1—Cd1v127.2 (2)C3—C4—H4120.7
C5—N1—Cd1v113.7 (2)N1—C5—H5118.6
C6—O1—Cd188.5 (2)C4—C5—H5118.6
O2i—Cd1—O1—C693.0 (2)N1—C1—C2—C6177.0 (3)
O2—Cd1—O1—C61.1 (1)C1iv—C1—C2—C67.9 (6)
N1ii—Cd1—O1—C6176.8 (2)C1—C2—C3—C41.0 (4)
N1iii—Cd1—O1—C674.5 (2)C6—C2—C3—C4176.3 (2)
O1i—Cd1—O1—C651.7 (1)C2—C3—C4—C50.5 (4)
O2i—Cd1—O2—C688.7 (1)C1—N1—C5—C41.5 (4)
N1ii—Cd1—O2—C610.1 (2)Cd1v—N1—C5—C4176.7 (2)
N1iii—Cd1—O2—C6118.9 (2)C3—C4—C5—N10.7 (4)
O1i—Cd1—O2—C6144.7 (1)Cd1—O1—C6—O21.9 (3)
O1—Cd1—O2—C61.0 (1)Cd1—O1—C6—C2178.3 (2)
C5—N1—C1—C21.0 (4)Cd1—O2—C6—O12.0 (3)
Cd1v—N1—C1—C2175.5 (2)Cd1—O2—C6—C2178.3 (2)
C5—N1—C1—C1iv176.4 (3)C3—C2—C6—O14.0 (4)
Cd1v—N1—C1—C1iv9.0 (5)C1—C2—C6—O1178.9 (3)
N1—C1—C2—C30.2 (5)C3—C2—C6—O2176.3 (2)
C1iv—C1—C2—C3174.8 (4)C1—C2—C6—O20.9 (4)
Symmetry codes: (i) y+3/2, x+3/2, z+3/2; (ii) x1, y, z; (iii) y+3/2, x+5/2, z+3/2; (iv) y+1/2, x1/2, z+3/2; (v) x+1, y, z.
 

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