[2,6-Bis(8-quinolyl­oxy­methyl)pyridine]­dinitrato­cadmium(II)

In the title complex, [Cd(NO₃)₂(C₂₅H₁₉N₃O₂)], the coordination environment around cadmium consists of four O and three N atoms in the form of a distorted penta­gonal bipyramid.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.010 Å
• Disorder in main residue
• R factor = 0.050
• wR factor = 0.128
• Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found





Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
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
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O6
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O3'
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
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.20 Deg.
              O5   -N4   -O5'     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      29.90 Deg.
              O3'  -N4   -O3      1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.40 Deg.
              O8'  -N5   -O8      1.555   1.555   1.555

Alert level G

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

[2,6-Bis(8-quinolyloxymethyl)pyridine]dinitratocadmium(II)

Crystal data

[Cd(NO3)2(C25H19N3O2)]	Z = 2
Mr = 629.85	F(000) = 632
Triclinic, P1	Dx = 1.734 Mg m^−3
a = 9.061 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.523 (3) Å	θ = 2.7–25.0°
c = 13.035 (3) Å	µ = 0.97 mm^−1
α = 93.573 (4)°	T = 298 K
β = 100.780 (3)°	Prism, colorless
γ = 97.351 (4)°	0.20 × 0.18 × 0.10 mm
V = 1206.2 (5) Å^3

Data collection

Bruker SMART CCD area-detector diffractometer	4145 independent reflections
Radiation source: fine-focus sealed tube	3125 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
φ and ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −6→10
Tmin = 0.830, Tmax = 0.909	k = −12→12
6106 measured reflections	l = −15→13

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)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.128	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0701P)^2 + 0.0481P] where P = (Fo^2 + 2Fc^2)/3
4145 reflections	(Δ/σ)max = 0.001
382 parameters	Δρmax = 1.10 e Å^−3
192 restraints	Δρmin = −1.42 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.66819 (5)	0.73130 (5)	0.75611 (3)	0.0419 (2)
N1	0.8517 (5)	0.7834 (5)	0.9141 (4)	0.0380 (12)
N2	0.4318 (5)	0.6008 (5)	0.7157 (4)	0.0425 (12)
N3	0.6714 (6)	0.8141 (5)	0.5922 (4)	0.0495 (14)
N4	0.7420 (7)	0.4633 (7)	0.7064 (5)	0.0591 (12)
N5	0.4974 (8)	0.9612 (7)	0.8100 (5)	0.0699 (14)
O1	0.5671 (5)	0.6825 (4)	0.9103 (3)	0.0502 (12)
O2	0.9241 (5)	0.8176 (6)	0.7312 (4)	0.0691 (16)
O4	0.7322 (6)	0.4911 (6)	0.7960 (4)	0.0757 (11)
O6	0.6329 (6)	0.9463 (6)	0.8185 (5)	0.0829 (13)
O7	0.4144 (7)	0.8758 (7)	0.7524 (6)	0.1031 (18)
O3	0.7547 (13)	0.5701 (12)	0.6668 (9)	0.0600 (14)	0.520 (11)
O5	0.7571 (14)	0.3673 (12)	0.6536 (10)	0.065 (2)	0.520 (11)
O8	0.4993 (16)	1.0755 (13)	0.8464 (10)	0.085 (2)	0.520 (11)
O3'	0.7092 (15)	0.5302 (14)	0.6307 (10)	0.065 (2)	0.480 (11)
O5'	0.7791 (15)	0.3519 (13)	0.7025 (11)	0.068 (2)	0.480 (11)
O8'	0.4106 (17)	1.0221 (14)	0.8421 (11)	0.083 (2)	0.480 (11)
C1	0.6445 (7)	0.7413 (7)	1.0104 (5)	0.0486 (17)
H1A	0.6373	0.6807	1.0630	0.058*
H1B	0.5984	0.8154	1.0293	0.058*
C2	0.8077 (7)	0.7823 (6)	1.0063 (5)	0.0418 (15)
C3	0.9086 (8)	0.8200 (7)	1.0996 (5)	0.0565 (19)
H3	0.8744	0.8196	1.1625	0.068*
C4	1.0597 (9)	0.8583 (7)	1.0998 (6)	0.063 (2)
H4	1.1292	0.8819	1.1623	0.076*
C5	1.1044 (8)	0.8605 (7)	1.0057 (5)	0.0529 (18)
H5	1.2054	0.8879	1.0033	0.063*
C6	0.9996 (7)	0.8220 (6)	0.9136 (5)	0.0410 (15)
C7	1.0489 (7)	0.8211 (6)	0.8112 (5)	0.0466 (16)
H7A	1.1205	0.8976	0.8101	0.056*
H7B	1.0991	0.7465	0.8014	0.056*
C8	0.3516 (7)	0.5812 (6)	0.7931 (5)	0.0387 (14)
C9	0.4198 (7)	0.6262 (6)	0.8984 (5)	0.0408 (14)
C10	0.3426 (7)	0.6112 (7)	0.9773 (5)	0.0495 (17)
H10	0.3884	0.6432	1.0456	0.059*
C11	0.1935 (8)	0.5474 (7)	0.9555 (6)	0.0551 (18)
H11	0.1413	0.5367	1.0101	0.066*
C12	0.1231 (7)	0.5005 (6)	0.8564 (6)	0.0522 (18)
H12	0.0245	0.4571	0.8437	0.063*
C13	0.2006 (7)	0.5184 (6)	0.7729 (5)	0.0404 (14)
C14	0.1352 (7)	0.4753 (6)	0.6678 (6)	0.0505 (17)
H14	0.0360	0.4333	0.6506	0.061*
C15	0.2160 (8)	0.4948 (7)	0.5931 (5)	0.0528 (18)
H15	0.1728	0.4672	0.5235	0.063*
C16	0.3641 (7)	0.5563 (6)	0.6191 (5)	0.0462 (16)
H16	0.4188	0.5669	0.5658	0.055*
C17	0.8052 (7)	0.8233 (6)	0.5574 (5)	0.0434 (15)
C18	0.9426 (7)	0.8197 (7)	0.6294 (5)	0.0487 (17)
C19	1.0765 (8)	0.8233 (7)	0.5979 (6)	0.0546 (18)
H19	1.1650	0.8183	0.6459	0.066*
C20	1.0807 (8)	0.8346 (7)	0.4915 (6)	0.0577 (19)
H20	1.1728	0.8360	0.4696	0.069*
C21	0.9558 (9)	0.8435 (7)	0.4213 (6)	0.060 (2)
H21	0.9625	0.8530	0.3518	0.071*
C22	0.8131 (7)	0.8387 (6)	0.4516 (5)	0.0465 (16)
C23	0.6762 (9)	0.8480 (7)	0.3821 (6)	0.065 (2)
H23	0.6759	0.8584	0.3117	0.077*
C24	0.5455 (9)	0.8417 (8)	0.4187 (6)	0.066 (2)
H24	0.4548	0.8493	0.3740	0.079*
C25	0.5478 (8)	0.8236 (7)	0.5238 (6)	0.0593 (19)
H25	0.4563	0.8179	0.5470	0.071*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0319 (3)	0.0559 (3)	0.0351 (3)	−0.00026 (19)	0.00519 (19)	0.00049 (19)
N1	0.036 (3)	0.038 (3)	0.037 (3)	0.001 (2)	0.000 (2)	0.001 (2)
N2	0.036 (3)	0.052 (3)	0.038 (3)	0.003 (2)	0.006 (2)	−0.003 (2)
N3	0.037 (3)	0.061 (4)	0.047 (3)	0.001 (3)	0.003 (3)	0.009 (3)
N4	0.054 (2)	0.077 (3)	0.047 (2)	0.018 (2)	0.009 (2)	−0.005 (2)
N5	0.058 (3)	0.070 (3)	0.078 (3)	0.020 (3)	0.001 (3)	−0.004 (3)
O1	0.039 (2)	0.069 (3)	0.036 (2)	−0.010 (2)	0.009 (2)	−0.011 (2)
O2	0.028 (2)	0.135 (5)	0.038 (3)	−0.001 (3)	−0.002 (2)	0.014 (3)
O4	0.071 (2)	0.093 (2)	0.061 (2)	0.023 (2)	0.004 (2)	−0.003 (2)
O6	0.060 (2)	0.081 (3)	0.098 (3)	0.007 (2)	−0.003 (2)	−0.002 (2)
O7	0.081 (3)	0.098 (4)	0.116 (4)	−0.004 (3)	−0.003 (3)	0.002 (3)
O3	0.055 (3)	0.074 (3)	0.050 (3)	0.011 (2)	0.008 (2)	−0.003 (2)
O5	0.064 (4)	0.076 (4)	0.054 (4)	0.009 (3)	0.009 (4)	−0.005 (4)
O8	0.076 (4)	0.083 (4)	0.092 (4)	0.022 (4)	0.002 (4)	−0.011 (4)
O3'	0.060 (4)	0.084 (4)	0.050 (4)	0.012 (3)	0.006 (3)	−0.002 (3)
O5'	0.064 (4)	0.077 (4)	0.059 (4)	0.015 (4)	0.001 (4)	−0.008 (4)
O8'	0.069 (5)	0.084 (5)	0.094 (4)	0.021 (4)	0.009 (4)	−0.008 (4)
C1	0.049 (4)	0.061 (4)	0.031 (3)	0.002 (3)	0.003 (3)	−0.006 (3)
C2	0.049 (4)	0.036 (4)	0.035 (3)	0.003 (3)	0.000 (3)	0.000 (3)
C3	0.063 (5)	0.064 (5)	0.035 (4)	−0.006 (4)	0.001 (3)	−0.004 (3)
C4	0.063 (5)	0.070 (5)	0.046 (4)	−0.004 (4)	−0.004 (4)	−0.002 (4)
C5	0.039 (4)	0.054 (4)	0.056 (4)	−0.001 (3)	−0.007 (3)	−0.001 (3)
C6	0.038 (3)	0.036 (4)	0.047 (4)	0.006 (3)	0.004 (3)	0.002 (3)
C7	0.036 (3)	0.048 (4)	0.054 (4)	0.002 (3)	0.009 (3)	0.001 (3)
C8	0.038 (3)	0.036 (3)	0.042 (4)	0.005 (3)	0.010 (3)	−0.002 (3)
C9	0.034 (3)	0.049 (4)	0.040 (4)	0.004 (3)	0.007 (3)	0.004 (3)
C10	0.049 (4)	0.062 (4)	0.040 (4)	0.011 (3)	0.012 (3)	0.006 (3)
C11	0.044 (4)	0.070 (5)	0.057 (5)	0.012 (3)	0.020 (4)	0.019 (4)
C12	0.035 (4)	0.055 (4)	0.065 (5)	0.000 (3)	0.010 (3)	0.015 (4)
C13	0.036 (3)	0.039 (4)	0.046 (4)	0.008 (3)	0.006 (3)	0.004 (3)
C14	0.038 (4)	0.043 (4)	0.065 (5)	−0.003 (3)	0.004 (3)	0.002 (3)
C15	0.050 (4)	0.055 (4)	0.046 (4)	0.001 (3)	−0.002 (3)	−0.006 (3)
C16	0.045 (4)	0.054 (4)	0.038 (4)	0.008 (3)	0.008 (3)	−0.007 (3)
C17	0.045 (4)	0.042 (4)	0.042 (4)	0.000 (3)	0.008 (3)	0.008 (3)
C18	0.043 (4)	0.060 (4)	0.041 (4)	−0.002 (3)	0.006 (3)	0.010 (3)
C19	0.042 (4)	0.065 (5)	0.054 (4)	−0.001 (3)	0.009 (3)	0.006 (3)
C20	0.048 (4)	0.066 (5)	0.060 (5)	−0.001 (3)	0.022 (4)	−0.002 (4)
C21	0.070 (5)	0.061 (5)	0.048 (4)	−0.007 (4)	0.024 (4)	−0.002 (3)
C22	0.051 (4)	0.044 (4)	0.041 (4)	0.002 (3)	0.004 (3)	0.003 (3)
C23	0.075 (5)	0.068 (5)	0.045 (4)	−0.002 (4)	0.003 (4)	0.009 (4)
C24	0.050 (4)	0.083 (6)	0.054 (5)	0.004 (4)	−0.012 (4)	0.012 (4)
C25	0.047 (4)	0.071 (5)	0.058 (5)	0.007 (4)	0.004 (4)	0.015 (4)

Geometric parameters (Å, º)

Cd1—O3	2.299 (12)	C5—C6	1.387 (9)
Cd1—N2	2.342 (5)	C5—H5	0.9300
Cd1—N3	2.362 (5)	C6—C7	1.484 (9)
Cd1—N1	2.377 (5)	C7—H7A	0.9700
Cd1—O1	2.417 (4)	C7—H7B	0.9700
Cd1—O6	2.436 (6)	C8—C13	1.411 (8)
Cd1—O2	2.467 (4)	C8—C9	1.420 (8)
Cd1—O4	2.724 (6)	C9—C10	1.355 (8)
N1—C2	1.336 (7)	C10—C11	1.399 (9)
N1—C6	1.350 (7)	C10—H10	0.9300
N2—C16	1.322 (7)	C11—C12	1.361 (10)
N2—C8	1.360 (7)	C11—H11	0.9300
N3—C25	1.313 (8)	C12—C13	1.411 (8)
N3—C17	1.366 (8)	C12—H12	0.9300
N4—O4	1.208 (7)	C13—C14	1.409 (9)
N4—O5	1.224 (13)	C14—C15	1.335 (9)
N4—O5'	1.260 (15)	C14—H14	0.9300
N4—O3'	1.261 (14)	C15—C16	1.383 (9)
N4—O3	1.267 (13)	C15—H15	0.9300
N5—O8'	1.193 (14)	C16—H16	0.9300
N5—O7	1.212 (8)	C17—C22	1.413 (9)
N5—O6	1.243 (8)	C17—C18	1.418 (9)
N5—O8	1.262 (13)	C18—C19	1.349 (9)
O1—C9	1.365 (7)	C19—C20	1.406 (10)
O1—C1	1.422 (7)	C19—H19	0.9300
O2—C18	1.369 (8)	C20—C21	1.333 (10)
O2—C7	1.383 (8)	C20—H20	0.9300
C1—C2	1.498 (9)	C21—C22	1.417 (10)
C1—H1A	0.9700	C21—H21	0.9300
C1—H1B	0.9700	C22—C23	1.411 (10)
C2—C3	1.379 (8)	C23—C24	1.354 (11)
C3—C4	1.377 (10)	C23—H23	0.9300
C3—H3	0.9300	C24—C25	1.391 (10)
C4—C5	1.362 (10)	C24—H24	0.9300
C4—H4	0.9300	C25—H25	0.9300
O3—Cd1—N2	85.8 (3)	C4—C3—H3	119.9
O3—Cd1—N3	78.2 (3)	C2—C3—H3	119.9
N2—Cd1—N3	99.33 (18)	C5—C4—C3	118.0 (6)
O3—Cd1—N1	104.9 (3)	C5—C4—H4	121.0
N2—Cd1—N1	132.67 (17)	C3—C4—H4	121.0
N3—Cd1—N1	127.88 (17)	C4—C5—C6	120.0 (6)
O3—Cd1—O1	118.6 (3)	C4—C5—H5	120.0
N2—Cd1—O1	67.37 (15)	C6—C5—H5	120.0
N3—Cd1—O1	156.15 (19)	N1—C6—C5	121.6 (6)
N1—Cd1—O1	67.14 (15)	N1—C6—C7	118.3 (5)
O3—Cd1—O6	160.2 (3)	C5—C6—C7	120.1 (6)
N2—Cd1—O6	108.90 (19)	O2—C7—C6	109.6 (5)
N3—Cd1—O6	86.2 (2)	O2—C7—H7A	109.7
N1—Cd1—O6	75.24 (19)	C6—C7—H7A	109.7
O1—Cd1—O6	80.10 (19)	O2—C7—H7B	109.7
O3—Cd1—O2	73.1 (3)	C6—C7—H7B	109.7
N2—Cd1—O2	156.18 (18)	H7A—C7—H7B	108.2
N3—Cd1—O2	66.12 (17)	N2—C8—C13	122.4 (5)
N1—Cd1—O2	65.51 (15)	N2—C8—C9	119.7 (5)
O1—Cd1—O2	132.62 (14)	C13—C8—C9	117.9 (5)
O6—Cd1—O2	89.6 (2)	C10—C9—O1	125.0 (6)
O3—Cd1—O4	44.9 (3)	C10—C9—C8	121.5 (5)
N2—Cd1—O4	75.57 (18)	O1—C9—C8	113.6 (5)
N3—Cd1—O4	122.84 (18)	C9—C10—C11	119.5 (6)
N1—Cd1—O4	80.51 (16)	C9—C10—H10	120.2
O1—Cd1—O4	74.53 (17)	C11—C10—H10	120.2
O6—Cd1—O4	150.13 (19)	C12—C11—C10	121.6 (6)
O2—Cd1—O4	96.05 (19)	C12—C11—H11	119.2
C2—N1—C6	118.4 (5)	C10—C11—H11	119.2
C2—N1—Cd1	119.7 (4)	C11—C12—C13	119.5 (6)
C6—N1—Cd1	121.8 (4)	C11—C12—H12	120.2
C16—N2—C8	117.5 (5)	C13—C12—H12	120.2
C16—N2—Cd1	123.2 (4)	C14—C13—C12	123.2 (6)
C8—N2—Cd1	118.8 (4)	C14—C13—C8	116.9 (5)
C25—N3—C17	117.6 (6)	C12—C13—C8	119.9 (6)
C25—N3—Cd1	123.3 (4)	C15—C14—C13	119.8 (6)
C17—N3—Cd1	117.2 (4)	C15—C14—H14	120.1
O4—N4—O5	137.2 (9)	C13—C14—H14	120.1
O4—N4—O5'	107.1 (9)	C14—C15—C16	120.0 (6)
O5—N4—O5'	31.2 (6)	C14—C15—H15	120.0
O4—N4—O3'	125.5 (9)	C16—C15—H15	120.0
O5—N4—O3'	96.2 (9)	N2—C16—C15	123.4 (6)
O5'—N4—O3'	127.2 (9)	N2—C16—H16	118.3
O4—N4—O3	104.5 (8)	C15—C16—H16	118.3
O5—N4—O3	117.8 (9)	N3—C17—C22	122.3 (6)
O5'—N4—O3	143.5 (10)	N3—C17—C18	119.6 (6)
O3'—N4—O3	29.9 (6)	C22—C17—C18	118.0 (6)
O8'—N5—O7	103.0 (10)	C19—C18—O2	125.1 (6)
O8'—N5—O6	145.1 (10)	C19—C18—C17	121.7 (6)
O7—N5—O6	111.5 (7)	O2—C18—C17	113.2 (5)
O8'—N5—O8	43.4 (7)	C18—C19—C20	119.2 (7)
O7—N5—O8	140.5 (9)	C18—C19—H19	120.4
O6—N5—O8	105.4 (9)	C20—C19—H19	120.4
C9—O1—C1	119.2 (5)	C21—C20—C19	121.6 (7)
C9—O1—Cd1	119.0 (3)	C21—C20—H20	119.2
C1—O1—Cd1	119.7 (3)	C19—C20—H20	119.2
C18—O2—C7	120.1 (5)	C20—C21—C22	120.6 (6)
C18—O2—Cd1	115.9 (4)	C20—C21—H21	119.7
C7—O2—Cd1	120.5 (4)	C22—C21—H21	119.7
N4—O4—Cd1	93.1 (5)	C23—C22—C17	117.2 (6)
N5—O6—Cd1	113.5 (5)	C23—C22—C21	123.9 (6)
N4—O3—Cd1	113.8 (7)	C17—C22—C21	118.8 (6)
O1—C1—C2	109.0 (5)	C24—C23—C22	119.4 (7)
O1—C1—H1A	109.9	C24—C23—H23	120.3
C2—C1—H1A	109.9	C22—C23—H23	120.3
O1—C1—H1B	109.9	C23—C24—C25	119.5 (7)
C2—C1—H1B	109.9	C23—C24—H24	120.3
H1A—C1—H1B	108.3	C25—C24—H24	120.3
N1—C2—C3	121.7 (6)	N3—C25—C24	123.9 (7)
N1—C2—C1	120.1 (5)	N3—C25—H25	118.0
C3—C2—C1	118.1 (6)	C24—C25—H25	118.0
C4—C3—C2	120.2 (6)