catena-Poly[di-μ₂-chloro(1,10-phenanthroline)­cadmium(II)]

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.

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

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Computing details

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)

Crystal data

[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) Å^3	Cylinder, colorless
Z = 4	0.15 × 0.14 × 0.05 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.067	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.159	H-atom parameters constrained
S = 1.24	w = 1/[σ^2(Fo^2) + (0.075P)^2 + 10.4379P] where P = (Fo^2 + 2Fc^2)/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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Cd1—N1	2.353 (6)	C3—C4	1.391 (9)
Cd1—N1^i	2.353 (6)	C4—C6	1.408 (8)
Cd1—Cl1	2.552 (2)	C4—C5	1.411 (8)
Cd1—Cl1^ii	2.753 (2)	C5—C5^i	1.398 (9)
Cd1—Cl1^iii	2.753 (2)	C6—C6^i	1.38 (1)
Cd1—Cl1^i	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—N1^i	70.9 (3)	N1—C1—C2	122 (1)
N1—Cd1—Cl1	161.1 (2)	C3—C2—C1	119 (1)
N1—Cd1—Cl1^ii	92.1 (2)	C2—C3—C4	121.0 (9)
N1—Cd1—Cl1^iii	85.8 (2)	C3—C4—C6	122.8 (8)
N1—Cd1—Cl1^i	93.0 (2)	C3—C4—C5	117.4 (8)
N1^i—Cd1—Cl1	93.0 (2)	C6—C4—C5	119.8 (8)
N1^i—Cd1—Cl1^ii	85.8 (2)	N1—C5—C5^i	119.1 (3)
N1^i—Cd1—Cl1^iii	92.1 (2)	N1—C5—C4	121.1 (6)
N1^i—Cd1—Cl1^i	161.1 (2)	C5^i—C5—C4	119.9 (4)
Cl1—Cd1—Cl1^ii	96.7 (1)	C6^i—C6—C4	120.3 (4)
Cl1—Cd1—Cl1^iii	84.9 (1)	N1—C1—H1	119.1
Cl1—Cd1—Cl1^i	104.4 (1)	C2—C1—H1	119.1
Cl1^ii—Cd1—Cl1^iii	177.4 (1)	C3—C2—H2	120.6
Cl1^ii—Cd1—Cl1^i	84.9 (1)	C1—C2—H2	120.6
Cl1^iii—Cd1—Cl1^i	96.7 (1)	C2—C3—H3	119.5
Cd1—Cl1—Cd1^iii	95.06 (6)	C4—C3—H3	119.5
C1—N1—C5	119.8 (7)	C6^i—C6—H6	119.8
C1—N1—Cd1	124.7 (6)	C4—C6—H6	119.8
C5—N1—Cd1	115.4 (4)
N1—Cd1—Cl1—Cd1^iii	61.1 (5)	Cd1—N1—C1—C2	175.1 (7)
N1^i—Cd1—Cl1—Cd1^iii	91.8 (2)	N1—C1—C2—C3	2 (1)
Cl1^i—Cd1—Cl1—Cd1^iii	−95.6 (1)	C1—C2—C3—C4	1 (2)
Cl1^ii—Cd1—Cl1—Cd1^iii	177.9 (1)	C2—C3—C4—C6	177.1 (9)
Cl1^iii—Cd1—Cl1—Cd1^iii	0.0	C2—C3—C4—C5	−3 (1)
N1^i—Cd1—N1—C1	−178.7 (8)	C1—N1—C5—C5^i	−179.4 (8)
Cl1—Cd1—N1—C1	−146.0 (6)	Cd1—N1—C5—C5^i	3 (1)
Cl1^i—Cd1—N1—C1	11.4 (6)	C1—N1—C5—C4	0 (1)
Cl1^ii—Cd1—N1—C1	96.5 (6)	Cd1—N1—C5—C4	−177.6 (5)
Cl1^iii—Cd1—N1—C1	−85.0 (6)	C3—C4—C5—N1	2 (1)
N1^i—Cd1—N1—C5	−0.9 (3)	C6—C4—C5—N1	−177.8 (8)
Cl1—Cd1—N1—C5	31.7 (8)	C3—C4—C5—C5^i	−177.7 (9)
Cl1^i—Cd1—N1—C5	−170.9 (5)	C6—C4—C5—C5^i	2 (1)
Cl1^ii—Cd1—N1—C5	−85.8 (5)	C3—C4—C6—C6^i	−180 (1)
Cl1^iii—Cd1—N1—C5	92.7 (5)	C5—C4—C6—C6^i	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.