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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
CCDC reference: 225651
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (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
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 = 363.50 | Dx = 2.007 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 16.860 (1) Å | Cell parameters from 3213 reflections |
b = 10.5210 (7) Å | θ = 2.3–28.0° |
c = 7.2325 (5) Å | µ = 2.23 mm−1 |
β = 110.298 (1)° | T = 223 K |
V = 1203.3 (1) Å3 | Cylinder, colorless |
Z = 4 | 0.15 × 0.14 × 0.05 mm |
Data collection top
Bruker APEX area-detector diffractometer | 1403 independent reflections |
Radiation source: fine-focus sealed tube | 1371 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
φ and ω scan | θmax = 28.3°, θmin = 2.3° |
Absorption correction: multi-scan. (SADABS; Sheldrick, 1996) | h = −21→22 |
Tmin = 0.692, Tmax = 0.897 | k = −13→13 |
5052 measured reflections | l = −9→9 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.159 | H-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 parameters | Δρmax = 2.23 e Å−3 |
43 restraints | Δρmin = −2.18 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.0000 | 0.57134 (6) | 0.2500 | 0.0277 (3) | |
Cl1 | −0.0963 (1) | 0.4227 (2) | −0.0107 (3) | 0.0381 (5) | |
N1 | 0.0760 (4) | 0.7536 (6) | 0.401 (1) | 0.035 (1) | |
C1 | 0.1514 (6) | 0.7521 (9) | 0.546 (1) | 0.052 (2) | |
C2 | 0.1959 (6) | 0.863 (1) | 0.619 (2) | 0.065 (3) | |
C3 | 0.1601 (6) | 0.978 (1) | 0.542 (1) | 0.069 (3) | |
C4 | 0.0802 (6) | 0.9834 (7) | 0.397 (1) | 0.054 (2) | |
C5 | 0.0395 (3) | 0.8671 (7) | 0.3251 (8) | 0.040 (2) | |
C6 | 0.0398 (4) | 1.0989 (9) | 0.322 (1) | 0.066 (3) | |
H1 | 0.1747 | 0.6745 | 0.5997 | 0.062* | |
H2 | 0.2489 | 0.8598 | 0.7170 | 0.078* | |
H3 | 0.1899 | 1.0524 | 0.5876 | 0.082* | |
H6 | 0.0667 | 1.1756 | 0.3683 | 0.080* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0330 (4) | 0.0209 (4) | 0.0218 (4) | 0.000 | 0.0001 (3) | 0.000 |
Cl1 | 0.042 (1) | 0.037 (1) | 0.031 (1) | −0.010 (1) | 0.007 (1) | −0.007 (1) |
N1 | 0.032 (3) | 0.041 (4) | 0.034 (3) | −0.005 (3) | 0.013 (3) | −0.013 (3) |
C1 | 0.042 (4) | 0.068 (6) | 0.043 (4) | −0.006 (4) | 0.012 (4) | −0.022 (4) |
C2 | 0.049 (5) | 0.096 (7) | 0.056 (5) | −0.026 (5) | 0.024 (4) | −0.033 (5) |
C3 | 0.082 (6) | 0.081 (6) | 0.064 (6) | −0.040 (5) | 0.052 (5) | −0.030 (5) |
C4 | 0.076 (6) | 0.048 (5) | 0.057 (5) | −0.023 (4) | 0.048 (5) | −0.018 (4) |
C5 | 0.062 (5) | 0.032 (4) | 0.046 (4) | −0.002 (3) | 0.044 (4) | −0.002 (3) |
C6 | 0.110 (7) | 0.044 (5) | 0.077 (6) | −0.020 (4) | 0.071 (6) | −0.015 (4) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.353 (6) | C3—C4 | 1.391 (9) |
Cd1—N1i | 2.353 (6) | C4—C6 | 1.408 (8) |
Cd1—Cl1 | 2.552 (2) | C4—C5 | 1.411 (8) |
Cd1—Cl1ii | 2.753 (2) | C5—C5i | 1.398 (9) |
Cd1—Cl1iii | 2.753 (2) | C6—C6i | 1.38 (1) |
Cd1—Cl1i | 2.552 (2) | C1—H1 | 0.93 |
N1—C1 | 1.34 (1) | C2—H2 | 0.93 |
N1—C5 | 1.37 (1) | C3—H3 | 0.93 |
C1—C2 | 1.387 (8) | C6—H6 | 0.93 |
C2—C3 | 1.377 (9) | | |
| | | |
N1—Cd1—N1i | 70.9 (3) | N1—C1—C2 | 122 (1) |
N1—Cd1—Cl1 | 161.1 (2) | C3—C2—C1 | 119 (1) |
N1—Cd1—Cl1ii | 92.1 (2) | C2—C3—C4 | 121.0 (9) |
N1—Cd1—Cl1iii | 85.8 (2) | C3—C4—C6 | 122.8 (8) |
N1—Cd1—Cl1i | 93.0 (2) | C3—C4—C5 | 117.4 (8) |
N1i—Cd1—Cl1 | 93.0 (2) | C6—C4—C5 | 119.8 (8) |
N1i—Cd1—Cl1ii | 85.8 (2) | N1—C5—C5i | 119.1 (3) |
N1i—Cd1—Cl1iii | 92.1 (2) | N1—C5—C4 | 121.1 (6) |
N1i—Cd1—Cl1i | 161.1 (2) | C5i—C5—C4 | 119.9 (4) |
Cl1—Cd1—Cl1ii | 96.7 (1) | C6i—C6—C4 | 120.3 (4) |
Cl1—Cd1—Cl1iii | 84.9 (1) | N1—C1—H1 | 119.1 |
Cl1—Cd1—Cl1i | 104.4 (1) | C2—C1—H1 | 119.1 |
Cl1ii—Cd1—Cl1iii | 177.4 (1) | C3—C2—H2 | 120.6 |
Cl1ii—Cd1—Cl1i | 84.9 (1) | C1—C2—H2 | 120.6 |
Cl1iii—Cd1—Cl1i | 96.7 (1) | C2—C3—H3 | 119.5 |
Cd1—Cl1—Cd1iii | 95.06 (6) | C4—C3—H3 | 119.5 |
C1—N1—C5 | 119.8 (7) | C6i—C6—H6 | 119.8 |
C1—N1—Cd1 | 124.7 (6) | C4—C6—H6 | 119.8 |
C5—N1—Cd1 | 115.4 (4) | | |
| | | |
N1—Cd1—Cl1—Cd1iii | 61.1 (5) | Cd1—N1—C1—C2 | 175.1 (7) |
N1i—Cd1—Cl1—Cd1iii | 91.8 (2) | N1—C1—C2—C3 | 2 (1) |
Cl1i—Cd1—Cl1—Cd1iii | −95.6 (1) | C1—C2—C3—C4 | 1 (2) |
Cl1ii—Cd1—Cl1—Cd1iii | 177.9 (1) | C2—C3—C4—C6 | 177.1 (9) |
Cl1iii—Cd1—Cl1—Cd1iii | 0.0 | C2—C3—C4—C5 | −3 (1) |
N1i—Cd1—N1—C1 | −178.7 (8) | C1—N1—C5—C5i | −179.4 (8) |
Cl1—Cd1—N1—C1 | −146.0 (6) | Cd1—N1—C5—C5i | 3 (1) |
Cl1i—Cd1—N1—C1 | 11.4 (6) | C1—N1—C5—C4 | 0 (1) |
Cl1ii—Cd1—N1—C1 | 96.5 (6) | Cd1—N1—C5—C4 | −177.6 (5) |
Cl1iii—Cd1—N1—C1 | −85.0 (6) | C3—C4—C5—N1 | 2 (1) |
N1i—Cd1—N1—C5 | −0.9 (3) | C6—C4—C5—N1 | −177.8 (8) |
Cl1—Cd1—N1—C5 | 31.7 (8) | C3—C4—C5—C5i | −177.7 (9) |
Cl1i—Cd1—N1—C5 | −170.9 (5) | C6—C4—C5—C5i | 2 (1) |
Cl1ii—Cd1—N1—C5 | −85.8 (5) | C3—C4—C6—C6i | −180 (1) |
Cl1iii—Cd1—N1—C5 | 92.7 (5) | C5—C4—C6—C6i | 1 (2) |
C5—N1—C1—C2 | −3 (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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