[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN2)-1,10-phenanthroline-κ2N,N′]bis­(nitrito-κ2O,O′)cadmium(II)

Shi, J.M.; Meng, L.; Wang, Y.Q.

doi:10.1107/S160053681002550X

[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN²)-1,10-phenanthroline-κ²N,N′]bis(nitrito-κ²O,O′)cadmium(II)

In the title complex, [Cd(NO₂)₂(C₁₇H₁₄N₄)], the Cd^II ion assumes a distorted monocapped octahedral coordination geometry defined by an N₃O₄ donor set. The crystal structure is stabilized by π–π stacking interactions [shortest centroid–centroid distance = 3.5537 (18) Å].

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S160053681002550X/tk2681sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S160053681002550X/tk2681Isup2.hkl Contains datablock I

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Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.032
wR factor = 0.087
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O1
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O3

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O1      ..       5.65 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O2      ..       6.25 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O3      ..       6.33 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    --  O4      ..       6.01 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N6
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         72
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4

Alert level G
PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal (x 100000)        150 Ang.
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg.

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Comment top

Derivatives of 1,10-phenanthroline play an important role in coordination chemistry and many complexes have been published with these molecules functioning as ligands. To our knowledge, two cadmium complexes with 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline derivative as the ligand have been reported (Wang et al., 2009; Sun et al., 2010). To study the relevance between the coordination geometry with anion, we synthesized the title complex, (I), and herein report its crystal structure.

The molecular structure of (I), Fig. 1, shows the Cd^II atom is coordinated by three N atoms and four O atoms within a distorted monocapped octahedral coordination geometry. The coordination geometry in (I) contrasts the penta-coordination found in the structures of the related di-chloride and di-thiocyanate derivatives (Wang et al., 2009; Sun et al., 2010). The non-hydrogen atoms of the 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,10- phenanthroline ligand define an approximate plane with a r.m.s. value = 0.0917 Å; the maximum deviation of 0.2066 (33) Å is found for the C17 atom. The crystal structure is stabilised by π–π stacking interactions with the closest of these occurring between centrosymmetrically related C4–C8 rings [Cg1···Cg1ⁱ = 3.5537 (18) Å for i: 1-x, 2-y, -z].

Related literature top

For related structures, see: Wang et al. (2009); Sun et al. (2010).

Experimental top

A methanol (12 ml) solution of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline (0.0544 g, 0.20 mmol) was added to an aqueous (12 ml) solution of CdCl₂2.5H₂O (0.0460 g, 0.20 mmol) and NaNO₂ (0.0138 g, 0.20 mmol). The resultant mixture was stirred for a few minutes. The colorless swere obtained after the filtrate had been allowed to stand at room temperature for about a week.

Structure description top

For related structures, see: Wang et al. (2009); Sun et al. (2010).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and local programs.

Figures top

Fig. 1. Molecular structure of (I) showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.

[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN²)-1,10-phenanthroline- κ²N,N']bis(nitrito-κ²O,O')cadmium(II) top

Crystal data top

[Cd(NO₂)₂(C₁₇H₁₄N₄)]	Z = 2
M_r = 478.74	F(000) = 476
Triclinic, P1	D_x = 1.753 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.0306 (15) Å	Cell parameters from 3811 reflections
b = 10.4694 (15) Å	θ = 2.3–28.3°
c = 10.5702 (15) Å	µ = 1.24 mm⁻¹
α = 67.697 (2)°	T = 298 K
β = 83.508 (2)°	Prism, colorless
γ = 62.326 (2)°	0.51 × 0.46 × 0.12 mm
V = 906.8 (2) Å³

Data collection top

Bruker SMART APEX CCD diffractometer	3305 independent reflections
Radiation source: fine-focus sealed tube	3098 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.024
φ and ω scans	θ_max = 25.5°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→10
T_min = 0.570, T_max = 0.865	k = −12→12
4759 measured reflections	l = −12→8

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.087	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0563P)² + 0.0902P] where P = (F_o² + 2F_c²)/3
3305 reflections	(Δ/σ)_max = 0.001
255 parameters	Δρ_max = 0.53 e Å⁻³
0 restraints	Δρ_min = −0.57 e Å⁻³

Crystal data top

[Cd(NO₂)₂(C₁₇H₁₄N₄)]	γ = 62.326 (2)°
M_r = 478.74	V = 906.8 (2) Å³
Triclinic, P1	Z = 2
a = 10.0306 (15) Å	Mo Kα radiation
b = 10.4694 (15) Å	µ = 1.24 mm⁻¹
c = 10.5702 (15) Å	T = 298 K
α = 67.697 (2)°	0.51 × 0.46 × 0.12 mm
β = 83.508 (2)°

Data collection top

Bruker SMART APEX CCD diffractometer	3305 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3098 reflections with I > 2σ(I)
T_min = 0.570, T_max = 0.865	R_int = 0.024
4759 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.032	0 restraints
wR(F²) = 0.087	H-atom parameters constrained
S = 1.03	Δρ_max = 0.53 e Å⁻³
3305 reflections	Δρ_min = −0.57 e Å⁻³
255 parameters

Special details top

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

	x	y	z	U_iso*/U_eq
C1	0.8940 (4)	0.7002 (4)	0.0995 (4)	0.0528 (8)
H1	0.9776	0.6172	0.0866	0.063*
C2	0.8991 (4)	0.8398 (5)	0.0647 (4)	0.0627 (9)
H2	0.9857	0.8483	0.0314	0.075*
C3	0.7766 (4)	0.9641 (4)	0.0796 (4)	0.0572 (8)
H3	0.7787	1.0583	0.0559	0.069*
C4	0.6478 (4)	0.9489 (3)	0.1308 (3)	0.0458 (7)
C5	0.6521 (3)	0.8032 (3)	0.1659 (3)	0.0402 (6)
C6	0.5225 (3)	0.7823 (3)	0.2193 (3)	0.0398 (6)
C7	0.5130 (4)	1.0744 (4)	0.1465 (3)	0.0534 (8)
H7	0.5095	1.1711	0.1224	0.064*
C8	0.3910 (4)	1.0552 (4)	0.1956 (3)	0.0536 (8)
H8	0.3045	1.1386	0.2046	0.064*
C9	0.3936 (4)	0.9079 (4)	0.2340 (3)	0.0470 (7)
C10	0.2713 (4)	0.8775 (4)	0.2884 (4)	0.0568 (8)
H10	0.1818	0.9579	0.2976	0.068*
C11	0.2820 (4)	0.7333 (5)	0.3275 (4)	0.0590 (9)
H11	0.2019	0.7137	0.3652	0.071*
C12	0.4179 (3)	0.6140 (4)	0.3094 (3)	0.0437 (7)
C13	0.3548 (4)	0.3861 (5)	0.4020 (3)	0.0576 (9)
C14	0.4446 (5)	0.2345 (5)	0.4242 (4)	0.0641 (10)
H14	0.4159	0.1557	0.4593	0.077*
C15	0.5872 (4)	0.2164 (4)	0.3855 (3)	0.0553 (8)
C16	0.1917 (5)	0.4631 (7)	0.4248 (6)	0.0902 (15)
H16A	0.1531	0.3888	0.4528	0.135*
H16B	0.1371	0.5464	0.3413	0.135*
H16C	0.1798	0.5038	0.4952	0.135*
C17	0.7278 (5)	0.0756 (4)	0.3908 (4)	0.0706 (10)
H17A	0.8018	0.1052	0.3416	0.106*
H17B	0.7070	0.0186	0.3497	0.106*
H17C	0.7658	0.0115	0.4846	0.106*
Cd1	0.74600 (2)	0.45092 (2)	0.19946 (2)	0.04206 (11)
N1	0.7751 (3)	0.6801 (3)	0.1503 (3)	0.0436 (6)
N2	0.5317 (3)	0.6403 (3)	0.2551 (2)	0.0394 (5)
N3	0.4451 (3)	0.4590 (3)	0.3502 (2)	0.0464 (6)
N4	0.5876 (3)	0.3530 (3)	0.3395 (3)	0.0494 (6)
N5	0.7056 (4)	0.4176 (4)	−0.0441 (4)	0.0718 (9)
N6	1.0386 (4)	0.2533 (4)	0.3336 (4)	0.0706 (9)
O1	0.6887 (5)	0.5379 (4)	−0.0360 (3)	0.0914 (11)
O2	0.7445 (4)	0.3093 (4)	0.0665 (3)	0.0847 (9)
O3	1.0138 (3)	0.3075 (5)	0.2082 (4)	0.0996 (12)
O4	0.9256 (3)	0.2980 (4)	0.3935 (3)	0.0857 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0421 (17)	0.0449 (18)	0.067 (2)	−0.0137 (14)	0.0081 (15)	−0.0254 (16)
C2	0.059 (2)	0.057 (2)	0.078 (2)	−0.0304 (18)	0.0145 (18)	−0.0291 (19)
C3	0.065 (2)	0.0430 (18)	0.068 (2)	−0.0264 (17)	0.0051 (17)	−0.0227 (16)
C4	0.0537 (18)	0.0334 (15)	0.0454 (16)	−0.0130 (14)	−0.0035 (13)	−0.0169 (13)
C5	0.0425 (16)	0.0332 (14)	0.0391 (15)	−0.0106 (12)	−0.0006 (12)	−0.0152 (12)
C6	0.0390 (15)	0.0357 (15)	0.0355 (14)	−0.0066 (12)	−0.0021 (11)	−0.0161 (12)
C7	0.063 (2)	0.0314 (15)	0.057 (2)	−0.0089 (15)	−0.0054 (16)	−0.0211 (14)
C8	0.0507 (19)	0.0380 (17)	0.0572 (19)	−0.0008 (14)	−0.0040 (15)	−0.0256 (15)
C9	0.0441 (17)	0.0416 (17)	0.0455 (16)	−0.0058 (13)	−0.0003 (13)	−0.0231 (14)
C10	0.0406 (17)	0.056 (2)	0.061 (2)	−0.0068 (15)	0.0097 (14)	−0.0309 (17)
C11	0.0436 (18)	0.066 (2)	0.062 (2)	−0.0187 (17)	0.0184 (15)	−0.0306 (18)
C12	0.0411 (16)	0.0480 (18)	0.0397 (15)	−0.0162 (14)	0.0030 (12)	−0.0193 (13)
C13	0.066 (2)	0.074 (3)	0.0502 (19)	−0.047 (2)	0.0113 (16)	−0.0240 (18)
C14	0.084 (3)	0.065 (2)	0.061 (2)	−0.051 (2)	0.0118 (19)	−0.0213 (18)
C15	0.070 (2)	0.0457 (19)	0.0455 (18)	−0.0277 (17)	−0.0049 (15)	−0.0077 (14)
C16	0.068 (3)	0.107 (4)	0.130 (4)	−0.058 (3)	0.038 (3)	−0.065 (3)
C17	0.082 (3)	0.041 (2)	0.075 (3)	−0.0236 (19)	−0.007 (2)	−0.0105 (17)
Cd1	0.03898 (16)	0.03134 (15)	0.04817 (16)	−0.00813 (10)	0.00277 (10)	−0.01716 (11)
N1	0.0372 (13)	0.0351 (13)	0.0507 (14)	−0.0087 (11)	0.0027 (10)	−0.0181 (11)
N2	0.0388 (13)	0.0358 (13)	0.0393 (13)	−0.0106 (10)	0.0033 (10)	−0.0179 (10)
N3	0.0468 (15)	0.0499 (16)	0.0406 (13)	−0.0229 (13)	0.0040 (11)	−0.0141 (12)
N4	0.0494 (15)	0.0377 (14)	0.0526 (15)	−0.0161 (12)	0.0000 (12)	−0.0122 (12)
N5	0.088 (2)	0.068 (2)	0.066 (2)	−0.0303 (19)	0.0007 (18)	−0.0366 (19)
N6	0.0464 (18)	0.059 (2)	0.080 (2)	−0.0031 (15)	−0.0064 (16)	−0.0233 (17)
O1	0.145 (3)	0.0523 (17)	0.0643 (18)	−0.0356 (19)	−0.0171 (19)	−0.0150 (14)
O2	0.124 (3)	0.0607 (18)	0.080 (2)	−0.0447 (19)	0.0119 (18)	−0.0346 (17)
O3	0.0577 (17)	0.108 (3)	0.087 (2)	0.0068 (17)	0.0056 (16)	−0.049 (2)
O4	0.0579 (18)	0.101 (3)	0.0636 (17)	−0.0140 (17)	0.0001 (14)	−0.0228 (16)

Geometric parameters (Å, º) top

C1—N1	1.325 (4)	C13—N3	1.384 (4)
C1—C2	1.390 (5)	C13—C16	1.490 (6)
C1—H1	0.9300	C14—C15	1.387 (5)
C2—C3	1.361 (5)	C14—H14	0.9300
C2—H2	0.9300	C15—N4	1.325 (4)
C3—C4	1.398 (5)	C15—C17	1.480 (5)
C3—H3	0.9300	C16—H16A	0.9600
C4—C5	1.407 (4)	C16—H16B	0.9600
C4—C7	1.430 (4)	C16—H16C	0.9600
C5—N1	1.360 (4)	C17—H17A	0.9600
C5—C6	1.435 (4)	C17—H17B	0.9600
C6—N2	1.348 (4)	C17—H17C	0.9600
C6—C9	1.398 (4)	Cd1—O1	2.339 (3)
C7—C8	1.346 (5)	Cd1—N2	2.353 (2)
C7—H7	0.9300	Cd1—N4	2.366 (3)
C8—C9	1.426 (5)	Cd1—O4	2.383 (3)
C8—H8	0.9300	Cd1—O3	2.384 (3)
C9—C10	1.414 (5)	Cd1—N1	2.405 (3)
C10—C11	1.359 (5)	Cd1—O2	2.405 (3)
C10—H10	0.9300	N3—N4	1.368 (4)
C11—C12	1.413 (4)	N5—O2	1.221 (5)
C11—H11	0.9300	N5—O1	1.226 (4)
C12—N2	1.316 (4)	N6—O4	1.215 (4)
C12—N3	1.406 (4)	N6—O3	1.231 (5)
C13—C14	1.350 (6)

N1—C1—C2	122.9 (3)	C13—C16—H16C	109.5
N1—C1—H1	118.5	H16A—C16—H16C	109.5
C2—C1—H1	118.5	H16B—C16—H16C	109.5
C3—C2—C1	119.6 (3)	C15—C17—H17A	109.5
C3—C2—H2	120.2	C15—C17—H17B	109.5
C1—C2—H2	120.2	H17A—C17—H17B	109.5
C2—C3—C4	119.4 (3)	C15—C17—H17C	109.5
C2—C3—H3	120.3	H17A—C17—H17C	109.5
C4—C3—H3	120.3	H17B—C17—H17C	109.5
C3—C4—C5	117.6 (3)	O1—Cd1—N2	100.09 (11)
C3—C4—C7	123.1 (3)	O1—Cd1—N4	114.23 (12)
C5—C4—C7	119.2 (3)	N2—Cd1—N4	66.36 (9)
N1—C5—C4	122.3 (3)	O1—Cd1—O4	150.01 (13)
N1—C5—C6	118.2 (3)	N2—Cd1—O4	108.46 (10)
C4—C5—C6	119.5 (3)	N4—Cd1—O4	86.20 (11)
N2—C6—C9	122.7 (3)	O1—Cd1—O3	99.45 (13)
N2—C6—C5	118.0 (2)	N2—Cd1—O3	149.49 (12)
C9—C6—C5	119.3 (3)	N4—Cd1—O3	124.70 (12)
C8—C7—C4	121.3 (3)	O4—Cd1—O3	50.74 (11)
C8—C7—H7	119.3	O1—Cd1—N1	86.96 (10)
C4—C7—H7	119.3	N2—Cd1—N1	69.42 (8)
C7—C8—C9	120.5 (3)	N4—Cd1—N1	133.43 (8)
C7—C8—H8	119.8	O4—Cd1—N1	94.45 (11)
C9—C8—H8	119.8	O3—Cd1—N1	88.51 (12)
C6—C9—C10	115.9 (3)	O1—Cd1—O2	50.78 (11)
C6—C9—C8	120.2 (3)	N2—Cd1—O2	125.87 (11)
C10—C9—C8	124.0 (3)	N4—Cd1—O2	84.64 (10)
C11—C10—C9	121.4 (3)	O4—Cd1—O2	114.27 (13)
C11—C10—H10	119.3	O3—Cd1—O2	84.62 (13)
C9—C10—H10	119.3	N1—Cd1—O2	134.93 (10)
C10—C11—C12	118.3 (3)	C1—N1—C5	118.1 (3)
C10—C11—H11	120.9	C1—N1—Cd1	125.9 (2)
C12—C11—H11	120.9	C5—N1—Cd1	115.75 (19)
N2—C12—N3	114.7 (3)	C12—N2—C6	120.2 (2)
N2—C12—C11	121.5 (3)	C12—N2—Cd1	121.6 (2)
N3—C12—C11	123.8 (3)	C6—N2—Cd1	117.96 (19)
C14—C13—N3	105.7 (3)	N4—N3—C13	110.0 (3)
C14—C13—C16	128.3 (4)	N4—N3—C12	117.2 (2)
N3—C13—C16	126.0 (4)	C13—N3—C12	132.8 (3)
C13—C14—C15	108.2 (3)	C15—N4—N3	106.5 (3)
C13—C14—H14	125.9	C15—N4—Cd1	133.7 (2)
C15—C14—H14	125.9	N3—N4—Cd1	117.23 (19)
N4—C15—C14	109.6 (3)	O2—N5—O1	112.5 (3)
N4—C15—C17	119.7 (3)	O4—N6—O3	113.3 (3)
C14—C15—C17	130.7 (3)	N5—O1—Cd1	99.9 (2)
C13—C16—H16A	109.5	N5—O2—Cd1	96.7 (2)
C13—C16—H16B	109.5	N6—O3—Cd1	97.7 (2)
H16A—C16—H16B	109.5	N6—O4—Cd1	98.2 (2)

N1—C1—C2—C3	−1.6 (6)	O1—Cd1—N2—C6	−75.5 (2)
C1—C2—C3—C4	0.5 (6)	N4—Cd1—N2—C6	172.3 (2)
C2—C3—C4—C5	0.5 (5)	O4—Cd1—N2—C6	95.2 (2)
C2—C3—C4—C7	−178.4 (3)	O3—Cd1—N2—C6	53.6 (3)
C3—C4—C5—N1	−0.6 (4)	N1—Cd1—N2—C6	7.36 (19)
C7—C4—C5—N1	178.3 (3)	O2—Cd1—N2—C6	−123.9 (2)
C3—C4—C5—C6	179.8 (3)	C14—C13—N3—N4	0.8 (4)
C7—C4—C5—C6	−1.3 (4)	C16—C13—N3—N4	−178.2 (4)
N1—C5—C6—N2	2.0 (4)	C14—C13—N3—C12	−179.0 (3)
C4—C5—C6—N2	−178.4 (3)	C16—C13—N3—C12	2.0 (6)
N1—C5—C6—C9	−178.8 (3)	N2—C12—N3—N4	5.0 (4)
C4—C5—C6—C9	0.8 (4)	C11—C12—N3—N4	−173.2 (3)
C3—C4—C7—C8	179.6 (3)	N2—C12—N3—C13	−175.2 (3)
C5—C4—C7—C8	0.8 (5)	C11—C12—N3—C13	6.6 (5)
C4—C7—C8—C9	0.3 (5)	C14—C15—N4—N3	0.8 (4)
N2—C6—C9—C10	−0.4 (4)	C17—C15—N4—N3	−178.3 (3)
C5—C6—C9—C10	−179.5 (3)	C14—C15—N4—Cd1	−160.0 (2)
N2—C6—C9—C8	179.4 (3)	C17—C15—N4—Cd1	20.9 (5)
C5—C6—C9—C8	0.2 (4)	C13—N3—N4—C15	−1.0 (3)
C7—C8—C9—C6	−0.8 (5)	C12—N3—N4—C15	178.9 (2)
C7—C8—C9—C10	178.9 (3)	C13—N3—N4—Cd1	163.5 (2)
C6—C9—C10—C11	2.0 (5)	C12—N3—N4—Cd1	−16.7 (3)
C8—C9—C10—C11	−177.8 (3)	O1—Cd1—N4—C15	83.4 (3)
C9—C10—C11—C12	−1.5 (5)	N2—Cd1—N4—C15	174.1 (3)
C10—C11—C12—N2	−0.6 (5)	O4—Cd1—N4—C15	−73.9 (3)
C10—C11—C12—N3	177.6 (3)	O3—Cd1—N4—C15	−38.7 (3)
N3—C13—C14—C15	−0.3 (4)	N1—Cd1—N4—C15	−166.4 (3)
C16—C13—C14—C15	178.7 (4)	O2—Cd1—N4—C15	41.0 (3)
C13—C14—C15—N4	−0.3 (4)	O1—Cd1—N4—N3	−75.8 (2)
C13—C14—C15—C17	178.7 (4)	N2—Cd1—N4—N3	14.91 (19)
C2—C1—N1—C5	1.5 (5)	O4—Cd1—N4—N3	127.0 (2)
C2—C1—N1—Cd1	175.4 (3)	O3—Cd1—N4—N3	162.1 (2)
C4—C5—N1—C1	−0.4 (4)	N1—Cd1—N4—N3	34.4 (3)
C6—C5—N1—C1	179.2 (3)	O2—Cd1—N4—N3	−118.2 (2)
C4—C5—N1—Cd1	−174.9 (2)	O2—N5—O1—Cd1	−0.8 (4)
C6—C5—N1—Cd1	4.7 (3)	N2—Cd1—O1—N5	−128.0 (3)
O1—Cd1—N1—C1	−78.3 (3)	N4—Cd1—O1—N5	−59.5 (3)
N2—Cd1—N1—C1	179.8 (3)	O4—Cd1—O1—N5	69.8 (4)
N4—Cd1—N1—C1	160.7 (2)	O3—Cd1—O1—N5	75.5 (3)
O4—Cd1—N1—C1	71.7 (3)	N1—Cd1—O1—N5	163.5 (3)
O3—Cd1—N1—C1	21.3 (3)	O2—Cd1—O1—N5	0.5 (3)
O2—Cd1—N1—C1	−59.6 (3)	O1—N5—O2—Cd1	0.8 (4)
O1—Cd1—N1—C5	95.8 (2)	O1—Cd1—O2—N5	−0.5 (3)
N2—Cd1—N1—C5	−6.14 (19)	N2—Cd1—O2—N5	71.4 (3)
N4—Cd1—N1—C5	−25.2 (3)	N4—Cd1—O2—N5	127.0 (3)
O4—Cd1—N1—C5	−114.2 (2)	O4—Cd1—O2—N5	−149.6 (3)
O3—Cd1—N1—C5	−164.6 (2)	O3—Cd1—O2—N5	−107.3 (3)
O2—Cd1—N1—C5	114.5 (2)	N1—Cd1—O2—N5	−24.9 (3)
N3—C12—N2—C6	−176.1 (2)	O4—N6—O3—Cd1	−2.7 (4)
C11—C12—N2—C6	2.2 (4)	O1—Cd1—O3—N6	−174.7 (3)
N3—C12—N2—Cd1	9.4 (3)	N2—Cd1—O3—N6	56.1 (4)
C11—C12—N2—Cd1	−172.3 (2)	N4—Cd1—O3—N6	−46.3 (3)
C9—C6—N2—C12	−1.7 (4)	O4—Cd1—O3—N6	1.7 (3)
C5—C6—N2—C12	177.5 (3)	N1—Cd1—O3—N6	98.6 (3)
C9—C6—N2—Cd1	173.0 (2)	O2—Cd1—O3—N6	−125.9 (3)
C5—C6—N2—Cd1	−7.9 (3)	O3—N6—O4—Cd1	2.8 (4)
O1—Cd1—N2—C12	99.1 (2)	O1—Cd1—O4—N6	5.5 (4)
N4—Cd1—N2—C12	−13.1 (2)	N2—Cd1—O4—N6	−155.9 (3)
O4—Cd1—N2—C12	−90.3 (2)	N4—Cd1—O4—N6	140.6 (3)
O3—Cd1—N2—C12	−131.9 (3)	O3—Cd1—O4—N6	−1.7 (3)
N1—Cd1—N2—C12	−178.1 (2)	N1—Cd1—O4—N6	−86.1 (3)
O2—Cd1—N2—C12	50.7 (3)	O2—Cd1—O4—N6	58.2 (3)

Experimental details

Crystal data
Chemical formula	[Cd(NO₂)₂(C₁₇H₁₄N₄)]
M_r	478.74
Crystal system, space group	Triclinic, P1
Temperature (K)	298
a, b, c (Å)	10.0306 (15), 10.4694 (15), 10.5702 (15)
α, β, γ (°)	67.697 (2), 83.508 (2), 62.326 (2)
V (Å³)	906.8 (2)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.24
Crystal size (mm)	0.51 × 0.46 × 0.12

Data collection
Diffractometer	Bruker SMART APEX CCD
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.570, 0.865
No. of measured, independent and observed [I > 2σ(I)] reflections	4759, 3305, 3098
R_int	0.024
(sin θ/λ)_max (Å⁻¹)	0.606

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.032, 0.087, 1.03
No. of reflections	3305
No. of parameters	255
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.53, −0.57

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXTL (Sheldrick, 2008) and local programs.

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[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN2)-1,10-phenanthroline-κ2N,N′]bis­(nitrito-κ2O,O′)cadmium(II)

Supporting information

Key indicators

checkCIF/PLATON results

[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN²)-1,10-phenanthroline-κ²N,N′]bis(nitrito-κ²O,O′)cadmium(II)