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The crystal structure of the 1/1 adduct of cadmium dichloride with 1,10-phenanthroline, [CdCl2(C12H8N2)]n, is based on an infinite chain of Cd2Cl2 parallelograms sharing their Cd corners. The chain propagates in a zigzag manner along the c axis of the monoclinic unit cell. The Cd atom and the phenanthroline mol­ecule both lie on special positions of 2 symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019214/bt6336sup1.cif
Contains datablocks I, sad

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019214/bt6336Isup2.hkl
Contains datablock I

CCDC reference: 225651

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.067
  • wR factor = 0.159
  • Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C CRYSR01_ALERT_1_C _exptl_crystal_size_rad not in the CIF when expected. REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 1403 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1489 Completeness (_total/calc) 94.22% PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.39 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT702_ALERT_1_C Angle Calc 84.97(6), Rep 84.90(10), Dev.. 1.17 Sigma CL1 -CD1 -CL1 1.555 1.555 5.565 PLAT702_ALERT_1_C Angle Calc 84.97(6), Rep 84.90(10), Dev.. 1.17 Sigma CL1 -CD1 -CL1 2.565 1.555 6.556
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 6 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

catena-Dichloro(1,10-phenanthroline)cadmium(II) top
Crystal data top
[Cd(C12H8N2)Cl2]F(000) = 704
Mr = 363.50Dx = 2.007 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 16.860 (1) ÅCell parameters from 3213 reflections
b = 10.5210 (7) Åθ = 2.3–28.0°
c = 7.2325 (5) ŵ = 2.23 mm1
β = 110.298 (1)°T = 223 K
V = 1203.3 (1) Å3Cylinder, colorless
Z = 40.15 × 0.14 × 0.05 mm
Data collection top
Bruker APEX area-detector
diffractometer
1403 independent reflections
Radiation source: fine-focus sealed tube1371 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scanθmax = 28.3°, θmin = 2.3°
Absorption correction: multi-scan.
(SADABS; Sheldrick, 1996)
h = 2122
Tmin = 0.692, Tmax = 0.897k = 1313
5052 measured reflectionsl = 99
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)] = 0.067Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.159H-atom parameters constrained
S = 1.24 w = 1/[σ2(Fo2) + (0.075P)2 + 10.4379P]
where P = (Fo2 + 2Fc2)/3
1403 reflections(Δ/σ)max = 0.001
78 parametersΔρmax = 2.23 e Å3
43 restraintsΔρmin = 2.18 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.00000.57134 (6)0.25000.0277 (3)
Cl10.0963 (1)0.4227 (2)0.0107 (3)0.0381 (5)
N10.0760 (4)0.7536 (6)0.401 (1)0.035 (1)
C10.1514 (6)0.7521 (9)0.546 (1)0.052 (2)
C20.1959 (6)0.863 (1)0.619 (2)0.065 (3)
C30.1601 (6)0.978 (1)0.542 (1)0.069 (3)
C40.0802 (6)0.9834 (7)0.397 (1)0.054 (2)
C50.0395 (3)0.8671 (7)0.3251 (8)0.040 (2)
C60.0398 (4)1.0989 (9)0.322 (1)0.066 (3)
H10.17470.67450.59970.062*
H20.24890.85980.71700.078*
H30.18991.05240.58760.082*
H60.06671.17560.36830.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0330 (4)0.0209 (4)0.0218 (4)0.0000.0001 (3)0.000
Cl10.042 (1)0.037 (1)0.031 (1)0.010 (1)0.007 (1)0.007 (1)
N10.032 (3)0.041 (4)0.034 (3)0.005 (3)0.013 (3)0.013 (3)
C10.042 (4)0.068 (6)0.043 (4)0.006 (4)0.012 (4)0.022 (4)
C20.049 (5)0.096 (7)0.056 (5)0.026 (5)0.024 (4)0.033 (5)
C30.082 (6)0.081 (6)0.064 (6)0.040 (5)0.052 (5)0.030 (5)
C40.076 (6)0.048 (5)0.057 (5)0.023 (4)0.048 (5)0.018 (4)
C50.062 (5)0.032 (4)0.046 (4)0.002 (3)0.044 (4)0.002 (3)
C60.110 (7)0.044 (5)0.077 (6)0.020 (4)0.071 (6)0.015 (4)
Geometric parameters (Å, º) top
Cd1—N12.353 (6)C3—C41.391 (9)
Cd1—N1i2.353 (6)C4—C61.408 (8)
Cd1—Cl12.552 (2)C4—C51.411 (8)
Cd1—Cl1ii2.753 (2)C5—C5i1.398 (9)
Cd1—Cl1iii2.753 (2)C6—C6i1.38 (1)
Cd1—Cl1i2.552 (2)C1—H10.93
N1—C11.34 (1)C2—H20.93
N1—C51.37 (1)C3—H30.93
C1—C21.387 (8)C6—H60.93
C2—C31.377 (9)
N1—Cd1—N1i70.9 (3)N1—C1—C2122 (1)
N1—Cd1—Cl1161.1 (2)C3—C2—C1119 (1)
N1—Cd1—Cl1ii92.1 (2)C2—C3—C4121.0 (9)
N1—Cd1—Cl1iii85.8 (2)C3—C4—C6122.8 (8)
N1—Cd1—Cl1i93.0 (2)C3—C4—C5117.4 (8)
N1i—Cd1—Cl193.0 (2)C6—C4—C5119.8 (8)
N1i—Cd1—Cl1ii85.8 (2)N1—C5—C5i119.1 (3)
N1i—Cd1—Cl1iii92.1 (2)N1—C5—C4121.1 (6)
N1i—Cd1—Cl1i161.1 (2)C5i—C5—C4119.9 (4)
Cl1—Cd1—Cl1ii96.7 (1)C6i—C6—C4120.3 (4)
Cl1—Cd1—Cl1iii84.9 (1)N1—C1—H1119.1
Cl1—Cd1—Cl1i104.4 (1)C2—C1—H1119.1
Cl1ii—Cd1—Cl1iii177.4 (1)C3—C2—H2120.6
Cl1ii—Cd1—Cl1i84.9 (1)C1—C2—H2120.6
Cl1iii—Cd1—Cl1i96.7 (1)C2—C3—H3119.5
Cd1—Cl1—Cd1iii95.06 (6)C4—C3—H3119.5
C1—N1—C5119.8 (7)C6i—C6—H6119.8
C1—N1—Cd1124.7 (6)C4—C6—H6119.8
C5—N1—Cd1115.4 (4)
N1—Cd1—Cl1—Cd1iii61.1 (5)Cd1—N1—C1—C2175.1 (7)
N1i—Cd1—Cl1—Cd1iii91.8 (2)N1—C1—C2—C32 (1)
Cl1i—Cd1—Cl1—Cd1iii95.6 (1)C1—C2—C3—C41 (2)
Cl1ii—Cd1—Cl1—Cd1iii177.9 (1)C2—C3—C4—C6177.1 (9)
Cl1iii—Cd1—Cl1—Cd1iii0.0C2—C3—C4—C53 (1)
N1i—Cd1—N1—C1178.7 (8)C1—N1—C5—C5i179.4 (8)
Cl1—Cd1—N1—C1146.0 (6)Cd1—N1—C5—C5i3 (1)
Cl1i—Cd1—N1—C111.4 (6)C1—N1—C5—C40 (1)
Cl1ii—Cd1—N1—C196.5 (6)Cd1—N1—C5—C4177.6 (5)
Cl1iii—Cd1—N1—C185.0 (6)C3—C4—C5—N12 (1)
N1i—Cd1—N1—C50.9 (3)C6—C4—C5—N1177.8 (8)
Cl1—Cd1—N1—C531.7 (8)C3—C4—C5—C5i177.7 (9)
Cl1i—Cd1—N1—C5170.9 (5)C6—C4—C5—C5i2 (1)
Cl1ii—Cd1—N1—C585.8 (5)C3—C4—C6—C6i180 (1)
Cl1iii—Cd1—N1—C592.7 (5)C5—C4—C6—C6i1 (2)
C5—N1—C1—C23 (1)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y+1, z+1/2; (iii) x, y+1, z.
 

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