catena-Poly[[triaqua­cadmium(II)]-μ2-pyrazine-2,3-dicarboxyl­ato]

Ma, Y.; He, Y.-K.; Han, Z.-B.

doi:10.1107/S1600536806035793

catena-Poly[[triaquacadmium(II)]-μ₂-pyrazine-2,3-dicarboxylato]

The title Cd^II coordination polymer, [Cd(C₆H₂N₂O₄)(H₂O)₃]_n, was synthesized by reacting Cd(NO₃)₂·3H₂O and pyrazine-2,3-dicarboxylic acid under hydrothermal conditions. Single-crystal X-ray studies reveal that self-assembly between the bridging ligands and metal ions results in a one-dimensional coordination polymer, in which the Cd^II ion is hepta-coordinated and shows a [CdNO₆] pentagonal–bipyramidal geometry.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806035793/bh2044sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806035793/bh2044Isup2.hkl Contains datablock I

CCDC reference: 623989

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.034
wR factor = 0.090
Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6
PLAT731_ALERT_1_C Bond    Calc     0.85(6), Rep     0.85(2) ......       3.00 su-Ra
              O1W  -H1WA    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(6), Rep     0.85(2) ......       3.00 su-Ra
              O1W  -H1WB    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(6), Rep     0.85(2) ......       3.00 su-Ra
              O2W  -H2WA    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(6), Rep     0.85(2) ......       3.00 su-Ra
              O3W  -H3WA    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(5), Rep     0.85(2) ......       2.50 su-Ra
              O3W  -H3WB    1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      110(7), Rep      109(3) ......       2.33 su-Ra
              H1WA -O1W  -H1WB    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      111(9), Rep      111(3) ......       3.00 su-Ra
              H2WA -O2W  -H2WB    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      110(8), Rep      110(3) ......       2.67 su-Ra
              H3WA -O3W  -H3WB    1.555   1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(6), Rep     0.85(2) ......       3.00 su-Ra
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(6), Rep     0.85(2) ......       3.00 su-Ra
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(6), Rep     0.85(2) ......       3.00 su-Ra
              O2W  -H3#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(6), Rep     0.85(2) ......       3.00 su-Ra
              O3W  -H5#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(5), Rep     0.85(2) ......       2.50 su-Ra
              O3W  -H6#     1.555   1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.21 Ratio

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _reflns_number_total               1635
           Count of symmetry unique reflns         1305
           Completeness (_total/calc)            125.29%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       330
           Fraction of Friedel pairs measured     0.253
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

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

Computing details top

Data collection: XSCANS (Bruker, 2001); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

catena-Poly[[triaquacadmium(II)]-µ₂-pyrazine-2,3-dicarboxylato] top

Crystal data top

[Cd(C₆H₂N₂O₄)(H₂O)₃]	F(000) = 648
M_r = 332.54	D_x = 2.299 Mg m⁻³
Orthorhombic, P2₁2₁2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 32 reflections
a = 5.7365 (12) Å	θ = 2.7–25.0°
b = 10.903 (3) Å	µ = 2.30 mm⁻¹
c = 15.362 (3) Å	T = 293 K
V = 960.8 (3) Å³	Block, colourless
Z = 4	0.37 × 0.35 × 0.27 mm

Data collection top

Bruker P4 diffractometer	1510 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.026
Graphite monochromator	θ_max = 27.5°, θ_min = 2.3°
ω scans	h = −7→1
Absorption correction: ψ scan (North et al., 1968)	k = −1→14
T_min = 0.450, T_max = 0.537	l = −19→1
1798 measured reflections	3 standard reflections every 97 reflections
1635 independent reflections	intensity decay: <1%

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.034	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.090	w = 1/[σ²(F_o²) + (0.059P)² + 0.0261P] where P = (F_o² + 2F_c²)/3
S = 1.02	(Δ/σ)_max < 0.001
1635 reflections	Δρ_max = 1.30 e Å⁻³
163 parameters	Δρ_min = −0.78 e Å⁻³
9 restraints	Absolute structure: Flack (1983), 331 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.06 (6)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Cd1	0.06672 (8)	0.08596 (4)	0.14635 (3)	0.02279 (14)
C1	−0.2393 (13)	0.1676 (6)	0.3209 (4)	0.0271 (14)
H1A	−0.3384	0.2066	0.2818	0.033*
C2	−0.2852 (12)	0.1728 (6)	0.4091 (4)	0.0251 (13)
H2A	−0.4161	0.2154	0.4282	0.030*
C3	0.0384 (11)	0.0590 (5)	0.4373 (4)	0.0190 (11)
C4	0.0861 (10)	0.0501 (5)	0.3484 (4)	0.0179 (10)
C5	0.1886 (11)	0.0037 (6)	0.5080 (4)	0.0211 (12)
C6	0.2936 (12)	−0.0200 (6)	0.3136 (4)	0.0224 (12)
N1	−0.1469 (10)	0.1184 (5)	0.4685 (3)	0.0246 (12)
N2	−0.0524 (10)	0.1066 (4)	0.2917 (3)	0.0222 (10)
O1	0.3467 (8)	0.0683 (4)	0.5399 (3)	0.0307 (10)
O2	0.1379 (9)	−0.1017 (4)	0.5365 (3)	0.0324 (11)
O3	0.4116 (10)	−0.0760 (5)	0.3676 (3)	0.0404 (13)
O4	0.3288 (9)	−0.0154 (5)	0.2324 (3)	0.0318 (11)
O1W	−0.2450 (8)	−0.0777 (5)	0.1561 (3)	0.0298 (10)
H1WA	−0.366 (8)	−0.041 (7)	0.175 (5)	0.045*
H1WB	−0.280 (13)	−0.119 (7)	0.111 (3)	0.045*
O2W	−0.2024 (11)	0.1832 (5)	0.0699 (5)	0.0564 (19)
H2WA	−0.336 (9)	0.160 (8)	0.054 (8)	0.085*
H2WB	−0.191 (16)	0.260 (2)	0.067 (8)	0.085*
O3W	0.2091 (12)	0.2857 (5)	0.1813 (4)	0.0465 (15)
H3WA	0.182 (14)	0.315 (8)	0.231 (3)	0.070*
H3WB	0.347 (7)	0.302 (10)	0.166 (5)	0.070*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0224 (2)	0.0305 (2)	0.01552 (19)	0.0040 (2)	0.00066 (19)	0.00034 (18)
C1	0.025 (3)	0.025 (3)	0.031 (3)	0.007 (3)	−0.001 (3)	0.003 (3)
C2	0.019 (3)	0.028 (3)	0.028 (3)	0.004 (3)	0.001 (3)	−0.001 (3)
C3	0.015 (3)	0.019 (3)	0.023 (3)	−0.003 (2)	−0.002 (2)	0.001 (2)
C4	0.017 (2)	0.016 (2)	0.020 (2)	0.000 (2)	−0.004 (3)	−0.001 (2)
C5	0.022 (3)	0.026 (3)	0.015 (2)	0.008 (3)	0.001 (3)	0.002 (2)
C6	0.022 (3)	0.023 (3)	0.022 (3)	0.009 (3)	−0.002 (3)	0.002 (2)
N1	0.022 (2)	0.034 (3)	0.018 (2)	0.001 (2)	0.000 (2)	0.001 (2)
N2	0.024 (2)	0.023 (2)	0.019 (2)	0.001 (2)	−0.003 (2)	0.0013 (18)
O1	0.029 (2)	0.034 (2)	0.029 (2)	0.003 (2)	−0.009 (2)	−0.001 (2)
O2	0.034 (3)	0.031 (2)	0.032 (2)	−0.004 (2)	−0.006 (2)	0.011 (2)
O3	0.039 (3)	0.055 (3)	0.027 (2)	0.024 (3)	0.002 (2)	0.006 (2)
O4	0.030 (2)	0.047 (3)	0.0181 (19)	0.011 (3)	0.001 (2)	0.000 (2)
O1W	0.024 (2)	0.040 (3)	0.026 (2)	0.004 (2)	0.0001 (19)	−0.001 (2)
O2W	0.038 (3)	0.034 (3)	0.097 (5)	−0.008 (3)	−0.035 (4)	0.029 (4)
O3W	0.054 (4)	0.042 (3)	0.044 (3)	−0.026 (3)	0.015 (3)	−0.017 (3)

Geometric parameters (Å, º) top

Cd1—O1ⁱ	2.398 (5)	C4—N2	1.331 (8)
Cd1—O2ⁱ	2.398 (5)	C4—C6	1.512 (9)
Cd1—O4	2.287 (5)	C5—O1	1.249 (8)
Cd1—N2	2.346 (5)	C5—O2	1.263 (8)
Cd1—O1W	2.530 (5)	C5—Cd1ⁱⁱ	2.728 (6)
Cd1—O2W	2.210 (5)	C6—O3	1.233 (8)
Cd1—O3W	2.387 (5)	C6—O4	1.264 (8)
Cd1—C5ⁱ	2.728 (6)	O1—Cd1ⁱⁱ	2.398 (5)
C1—N2	1.339 (9)	O2—Cd1ⁱⁱ	2.398 (5)
C1—C2	1.382 (10)	O1W—H1WA	0.85 (2)
C1—H1A	0.9300	O1W—H1WB	0.85 (2)
C2—N1	1.346 (8)	O2W—H2WA	0.85 (2)
C2—H2A	0.9300	O2W—H2WB	0.84 (2)
C3—N1	1.334 (8)	O3W—H3WA	0.85 (2)
C3—C4	1.396 (8)	O3W—H3WB	0.85 (2)
C3—C5	1.512 (8)

O2W—Cd1—O4	176.4 (3)	C1—C2—H2A	118.9
O2W—Cd1—N2	104.8 (3)	N1—C3—C4	122.8 (5)
O4—Cd1—N2	71.79 (17)	N1—C3—C5	113.0 (5)
O2W—Cd1—O3W	85.5 (2)	C4—C3—C5	124.3 (5)
O4—Cd1—O3W	94.9 (2)	N2—C4—C3	119.4 (5)
N2—Cd1—O3W	78.34 (19)	N2—C4—C6	118.2 (5)
O2W—Cd1—O1ⁱ	96.8 (2)	C3—C4—C6	122.4 (5)
O4—Cd1—O1ⁱ	85.37 (17)	O1—C5—O2	123.0 (6)
N2—Cd1—O1ⁱ	140.98 (16)	O1—C5—C3	118.0 (5)
O3W—Cd1—O1ⁱ	136.25 (19)	O2—C5—C3	118.7 (6)
O2W—Cd1—O2ⁱ	94.9 (2)	O1—C5—Cd1ⁱⁱ	61.5 (3)
O4—Cd1—O2ⁱ	88.69 (18)	O2—C5—Cd1ⁱⁱ	61.5 (3)
N2—Cd1—O2ⁱ	150.34 (19)	C3—C5—Cd1ⁱⁱ	174.8 (4)
O3W—Cd1—O2ⁱ	81.43 (19)	O3—C6—O4	126.5 (6)
O1ⁱ—Cd1—O2ⁱ	54.82 (15)	O3—C6—C4	116.4 (6)
O2W—Cd1—O1W	82.88 (19)	O4—C6—C4	117.0 (6)
O4—Cd1—O1W	95.15 (18)	C3—N1—C2	116.2 (5)
N2—Cd1—O1W	78.80 (17)	C4—N2—C1	119.3 (5)
O3W—Cd1—O1W	150.7 (2)	C4—N2—Cd1	113.9 (4)
O1ⁱ—Cd1—O1W	72.06 (16)	C1—N2—Cd1	126.9 (4)
O2ⁱ—Cd1—O1W	126.26 (15)	C5—O1—Cd1ⁱⁱ	91.3 (4)
O2W—Cd1—C5ⁱ	96.8 (3)	C5—O2—Cd1ⁱⁱ	90.9 (4)
O4—Cd1—C5ⁱ	86.50 (18)	C6—O4—Cd1	119.0 (4)
N2—Cd1—C5ⁱ	157.79 (18)	Cd1—O1W—H1WA	106 (6)
O3W—Cd1—C5ⁱ	109.0 (2)	Cd1—O1W—H1WB	119 (6)
O1ⁱ—Cd1—C5ⁱ	27.24 (17)	H1WA—O1W—H1WB	109 (3)
O2ⁱ—Cd1—C5ⁱ	27.58 (17)	Cd1—O2W—H2WA	130 (7)
O1W—Cd1—C5ⁱ	99.04 (18)	Cd1—O2W—H2WB	117 (7)
N2—C1—C2	120.1 (6)	H2WA—O2W—H2WB	111 (3)
N2—C1—H1A	119.9	Cd1—O3W—H3WA	119 (6)
C2—C1—H1A	119.9	Cd1—O3W—H3WB	117 (7)
N1—C2—C1	122.2 (6)	H3WA—O3W—H3WB	110 (3)
N1—C2—H2A	118.9

N2—C1—C2—N1	0.2 (11)	O3W—Cd1—N2—C4	−99.8 (4)
N1—C3—C4—N2	2.7 (8)	O1ⁱ—Cd1—N2—C4	56.6 (5)
C5—C3—C4—N2	−177.2 (5)	O2ⁱ—Cd1—N2—C4	−51.9 (6)
N1—C3—C4—C6	−178.5 (6)	O1W—Cd1—N2—C4	98.7 (4)
C5—C3—C4—C6	1.6 (9)	C5ⁱ—Cd1—N2—C4	12.2 (7)
N1—C3—C5—O1	−88.7 (7)	O2W—Cd1—N2—C1	−1.8 (6)
C4—C3—C5—O1	91.2 (7)	O4—Cd1—N2—C1	179.4 (6)
N1—C3—C5—O2	86.2 (7)	O3W—Cd1—N2—C1	80.2 (5)
C4—C3—C5—O2	−93.9 (7)	O1ⁱ—Cd1—N2—C1	−123.3 (5)
N2—C4—C6—O3	−176.7 (6)	O2ⁱ—Cd1—N2—C1	128.2 (5)
C3—C4—C6—O3	4.5 (9)	O1W—Cd1—N2—C1	−81.3 (5)
N2—C4—C6—O4	3.3 (9)	C5ⁱ—Cd1—N2—C1	−167.8 (5)
C3—C4—C6—O4	−175.5 (6)	O2—C5—O1—Cd1ⁱⁱ	−0.6 (6)
C4—C3—N1—C2	−1.6 (8)	C3—C5—O1—Cd1ⁱⁱ	174.1 (5)
C5—C3—N1—C2	178.3 (5)	O1—C5—O2—Cd1ⁱⁱ	0.6 (6)
C1—C2—N1—C3	0.2 (10)	C3—C5—O2—Cd1ⁱⁱ	−174.0 (5)
C3—C4—N2—C1	−2.2 (8)	O3—C6—O4—Cd1	176.1 (6)
C6—C4—N2—C1	179.0 (6)	C4—C6—O4—Cd1	−4.0 (8)
C3—C4—N2—Cd1	177.8 (4)	N2—Cd1—O4—C6	2.6 (5)
C6—C4—N2—Cd1	−1.0 (6)	O3W—Cd1—O4—C6	78.6 (5)
C2—C1—N2—C4	0.9 (10)	O1ⁱ—Cd1—O4—C6	−145.3 (5)
C2—C1—N2—Cd1	−179.2 (5)	O2ⁱ—Cd1—O4—C6	159.9 (5)
O2W—Cd1—N2—C4	178.1 (4)	O1W—Cd1—O4—C6	−73.8 (5)
O4—Cd1—N2—C4	−0.6 (4)	C5ⁱ—Cd1—O4—C6	−172.6 (5)

Symmetry codes: (i) −x+1/2, −y, z−1/2; (ii) −x+1/2, −y, z+1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···N1ⁱⁱⁱ	0.85 (2)	2.22 (5)	2.981 (7)	148 (8)
O1W—H1WA···O4^iv	0.85 (2)	1.98 (4)	2.796 (7)	160 (8)
O2W—H2WA···O2ⁱⁱⁱ	0.85 (2)	1.86 (3)	2.701 (8)	171 (13)
O2W—H2WB···O2^v	0.84 (2)	2.20 (8)	2.882 (8)	137 (11)
O2W—H2WB···O3^v	0.84 (2)	2.41 (8)	3.042 (9)	132 (9)
O3W—H3WA···O1W^v	0.85 (2)	2.12 (4)	2.916 (7)	157 (8)
O3W—H3WB···O3^vi	0.85 (2)	1.98 (6)	2.752 (8)	150 (10)

Symmetry codes: (iii) −x−1/2, −y, z−1/2; (iv) x−1, y, z; (v) −x, y+1/2, −z+1/2; (vi) −x+1, y+1/2, −z+1/2.

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page

catena-Poly[[triaqua­cadmium(II)]-μ2-pyrazine-2,3-dicarboxyl­ato]

Supporting information

Key indicators

checkCIF/PLATON results

catena-Poly[[triaquacadmium(II)]-μ₂-pyrazine-2,3-dicarboxylato]