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In the title compound, [Cu(C7H4NO4)2(NH3)4], the Cu atom is six-coordinated by four ammine N and two 4-nitro­benzoate O atoms. Of the two nitro­benzoate ligands, one gives weaker coordination than the other. These Cu complexes are connected through a complex pattern of hydrogen-bonding inter­actions, resulting in a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011081/dn2011sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011081/dn2011Isup2.hkl
Contains datablock I

CCDC reference: 608313

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.042
  • wR factor = 0.107
  • Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

[Tetraamminebis(4-nitrobenzoate-κO)copper(II)] top
Crystal data top
[Cu(C7H4NO4)2(NH3)4]Z = 2
Mr = 463.90F(000) = 478
Triclinic, p1Dx = 1.665 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.2429 (6) ÅCell parameters from 2000 reflections
b = 10.6794 (9) Åθ = 2.0–24.5°
c = 12.6156 (11) ŵ = 1.24 mm1
α = 83.864 (1)°T = 298 K
β = 74.835 (1)°Block, dark blue
γ = 79.867 (1)°0.28 × 0.23 × 0.19 mm
V = 925.24 (14) Å3
Data collection top
Siemens SMART CCD area-detector
diffractometer
3204 independent reflections
Radiation source: fine-focus sealed tube2668 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 88
Tmin = 0.701, Tmax = 0.790k = 1212
5762 measured reflectionsl = 1414
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.107H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0636P)2]
where P = (Fo2 + 2Fc2)/3
3204 reflections(Δ/σ)max = 0.001
266 parametersΔρmax = 0.55 e Å3
0 restraintsΔρmin = 0.33 e Å3
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
xyzUiso*/Ueq
Cu10.16253 (5)0.49339 (3)0.24855 (3)0.02955 (15)
C10.2487 (4)0.9275 (3)0.0865 (3)0.0335 (7)
H10.24270.86490.13090.040*
C20.2222 (4)0.9036 (3)0.0255 (2)0.0308 (7)
C30.2316 (4)0.9933 (3)0.0934 (3)0.0347 (7)
H30.21420.97380.16860.042*
C40.2673 (4)1.1128 (3)0.0481 (2)0.0310 (7)
H40.27381.17450.09310.037*
C50.2940 (4)1.1414 (3)0.0654 (2)0.0273 (6)
C60.2845 (4)1.0476 (3)0.1309 (2)0.0301 (7)
H60.30261.06580.20630.036*
C70.3355 (4)1.2718 (3)0.1168 (2)0.0304 (7)
C80.1253 (4)0.2461 (3)0.4134 (2)0.0284 (7)
C90.1920 (4)0.1144 (3)0.4609 (2)0.0244 (6)
C100.3201 (4)0.0252 (3)0.3935 (2)0.0290 (7)
H100.36850.04810.31940.035*
C110.3765 (4)0.0962 (3)0.4345 (2)0.0301 (7)
H110.46000.15610.38900.036*
C120.3056 (4)0.1264 (3)0.5449 (2)0.0294 (7)
C130.1795 (4)0.0408 (3)0.6147 (2)0.0298 (7)
H130.13320.06410.68890.036*
C140.1234 (4)0.0803 (3)0.5720 (2)0.0288 (6)
H140.03910.13950.61790.035*
O10.2038 (3)0.2752 (2)0.31599 (18)0.0454 (6)
O20.0059 (3)0.3161 (2)0.47609 (18)0.0440 (6)
O30.4765 (4)0.3304 (2)0.5283 (2)0.0558 (7)
O40.3052 (4)0.2801 (2)0.6894 (2)0.0525 (7)
O50.3287 (4)1.3558 (2)0.05357 (19)0.0533 (7)
O60.3700 (4)1.2877 (2)0.21920 (18)0.0456 (6)
O70.1484 (4)0.7578 (2)0.1734 (2)0.0637 (8)
O80.1759 (4)0.6967 (2)0.0121 (2)0.0616 (7)
N10.3661 (4)0.2543 (2)0.5909 (2)0.0374 (6)
N20.1800 (4)0.7766 (3)0.0738 (3)0.0418 (7)
N30.0168 (4)0.4446 (3)0.1455 (2)0.0399 (6)
H3A0.05230.38400.17900.060*
H3B0.10090.41570.08490.060*
H3C0.06200.51270.12760.060*
N40.0953 (4)0.5581 (2)0.3484 (2)0.0357 (6)
H4A0.07820.60870.39560.054*
H4B0.14900.49240.38550.054*
H4C0.17260.60180.30840.054*
N50.3065 (4)0.5602 (2)0.3426 (2)0.0355 (6)
H5A0.22440.61410.38860.053*
H5B0.39930.60040.29950.053*
H5C0.35930.49530.38100.053*
N60.4214 (4)0.4381 (2)0.1447 (2)0.0369 (6)
H6A0.40340.40680.08620.055*
H6B0.49140.37840.17890.055*
H6C0.48370.50480.12320.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0318 (2)0.0296 (2)0.0251 (2)0.00383 (16)0.00345 (15)0.00262 (15)
C10.0346 (17)0.0293 (17)0.0373 (18)0.0053 (13)0.0091 (14)0.0045 (13)
C20.0243 (15)0.0265 (16)0.0399 (18)0.0027 (12)0.0081 (13)0.0038 (13)
C30.0322 (17)0.0403 (19)0.0282 (16)0.0047 (14)0.0047 (13)0.0047 (14)
C40.0339 (16)0.0328 (17)0.0271 (16)0.0055 (13)0.0074 (13)0.0062 (13)
C50.0217 (14)0.0291 (16)0.0305 (16)0.0024 (12)0.0058 (12)0.0033 (12)
C60.0332 (16)0.0317 (16)0.0268 (16)0.0058 (13)0.0089 (13)0.0024 (13)
C70.0274 (16)0.0311 (17)0.0327 (18)0.0064 (13)0.0062 (13)0.0015 (13)
C80.0328 (16)0.0218 (15)0.0321 (17)0.0068 (13)0.0099 (13)0.0002 (13)
C90.0243 (14)0.0241 (15)0.0259 (15)0.0049 (12)0.0078 (11)0.0010 (12)
C100.0301 (15)0.0307 (16)0.0240 (15)0.0040 (13)0.0040 (12)0.0000 (12)
C110.0279 (15)0.0290 (16)0.0320 (16)0.0008 (13)0.0057 (12)0.0061 (13)
C120.0311 (16)0.0231 (15)0.0376 (17)0.0046 (13)0.0169 (13)0.0044 (13)
C130.0345 (16)0.0322 (16)0.0236 (15)0.0096 (13)0.0074 (12)0.0022 (12)
C140.0316 (16)0.0270 (16)0.0274 (16)0.0039 (12)0.0055 (12)0.0050 (12)
O10.0576 (15)0.0319 (13)0.0330 (13)0.0008 (11)0.0040 (11)0.0073 (10)
O20.0560 (15)0.0290 (12)0.0360 (13)0.0098 (11)0.0025 (11)0.0036 (10)
O30.0712 (18)0.0323 (13)0.0592 (17)0.0146 (13)0.0221 (14)0.0046 (12)
O40.0633 (17)0.0441 (15)0.0451 (16)0.0045 (12)0.0155 (13)0.0180 (12)
O50.0822 (19)0.0384 (14)0.0388 (14)0.0267 (13)0.0000 (13)0.0100 (11)
O60.0617 (16)0.0433 (14)0.0330 (13)0.0195 (12)0.0094 (11)0.0053 (10)
O70.089 (2)0.0484 (16)0.0499 (17)0.0189 (15)0.0147 (15)0.0194 (13)
O80.079 (2)0.0329 (14)0.0739 (19)0.0184 (13)0.0161 (15)0.0005 (13)
N10.0415 (16)0.0310 (15)0.0437 (17)0.0052 (13)0.0209 (13)0.0054 (13)
N20.0360 (15)0.0319 (16)0.0548 (19)0.0048 (12)0.0118 (13)0.0102 (14)
N30.0452 (16)0.0372 (15)0.0395 (16)0.0059 (13)0.0146 (13)0.0031 (12)
N40.0376 (15)0.0314 (14)0.0344 (14)0.0012 (11)0.0056 (11)0.0015 (11)
N50.0395 (15)0.0339 (15)0.0325 (14)0.0027 (12)0.0099 (12)0.0016 (11)
N60.0387 (15)0.0358 (15)0.0328 (15)0.0073 (12)0.0014 (12)0.0035 (12)
Geometric parameters (Å, º) top
Cu1—N42.013 (2)C10—H100.9300
Cu1—N62.018 (2)C11—C121.376 (4)
Cu1—N52.023 (3)C11—H110.9300
Cu1—N32.032 (3)C12—C131.380 (4)
Cu1—O12.389 (2)C12—N11.465 (4)
C1—C21.377 (4)C13—C141.381 (4)
C1—C61.383 (4)C13—H130.9300
C1—H10.9300C14—H140.9300
C2—C31.373 (4)O3—N11.226 (4)
C2—N21.475 (4)O4—N11.224 (3)
C3—C41.380 (4)O7—N21.217 (4)
C3—H30.9300O8—N21.224 (4)
C4—C51.401 (4)N3—H3A0.8900
C4—H40.9300N3—H3B0.8900
C5—C61.387 (4)N3—H3C0.8900
C5—C71.518 (4)N4—H4A0.8900
C6—H60.9300N4—H4B0.8900
C7—O61.248 (4)N4—H4C0.8900
C7—O51.249 (4)N5—H5A0.8900
C8—O11.243 (3)N5—H5B0.8900
C8—O21.254 (4)N5—H5C0.8900
C8—C91.517 (4)N6—H6A0.8900
C9—C141.391 (4)N6—H6B0.8900
C9—C101.394 (4)N6—H6C0.8900
C10—C111.378 (4)
N4—Cu1—N6176.94 (10)C10—C11—H11121.0
N4—Cu1—N591.68 (11)C11—C12—C13122.7 (3)
N6—Cu1—N587.78 (11)C11—C12—N1119.1 (3)
N4—Cu1—N388.08 (11)C13—C12—N1118.3 (3)
N6—Cu1—N392.14 (11)C12—C13—C14118.5 (3)
N5—Cu1—N3174.00 (10)C12—C13—H13120.7
N4—Cu1—O1100.33 (9)C14—C13—H13120.7
N6—Cu1—O182.74 (9)C13—C14—C9120.5 (3)
N5—Cu1—O197.56 (10)C13—C14—H14119.7
N3—Cu1—O188.38 (10)C9—C14—H14119.7
C2—C1—C6117.9 (3)C8—O1—Cu1119.29 (19)
C2—C1—H1121.0O4—N1—O3123.1 (3)
C6—C1—H1121.0O4—N1—C12118.9 (3)
C3—C2—C1122.6 (3)O3—N1—C12118.0 (3)
C3—C2—N2119.1 (3)O7—N2—O8123.7 (3)
C1—C2—N2118.3 (3)O7—N2—C2117.9 (3)
C2—C3—C4118.9 (3)O8—N2—C2118.4 (3)
C2—C3—H3120.6Cu1—N3—H3A109.5
C4—C3—H3120.6Cu1—N3—H3B109.5
C3—C4—C5120.3 (3)H3A—N3—H3B109.5
C3—C4—H4119.8Cu1—N3—H3C109.5
C5—C4—H4119.8H3A—N3—H3C109.5
C6—C5—C4118.8 (3)H3B—N3—H3C109.5
C6—C5—C7120.1 (3)Cu1—N4—H4A109.5
C4—C5—C7121.1 (3)Cu1—N4—H4B109.5
C1—C6—C5121.4 (3)H4A—N4—H4B109.5
C1—C6—H6119.3Cu1—N4—H4C109.5
C5—C6—H6119.3H4A—N4—H4C109.5
O6—C7—O5125.0 (3)H4B—N4—H4C109.5
O6—C7—C5117.4 (3)Cu1—N5—H5A109.5
O5—C7—C5117.6 (3)Cu1—N5—H5B109.5
O1—C8—O2125.5 (3)H5A—N5—H5B109.5
O1—C8—C9117.7 (3)Cu1—N5—H5C109.5
O2—C8—C9116.8 (3)H5A—N5—H5C109.5
C14—C9—C10119.1 (3)H5B—N5—H5C109.5
C14—C9—C8120.5 (2)Cu1—N6—H6A109.5
C10—C9—C8120.4 (2)Cu1—N6—H6B109.5
C11—C10—C9121.2 (3)H6A—N6—H6B109.5
C11—C10—H10119.4Cu1—N6—H6C109.5
C9—C10—H10119.4H6A—N6—H6C109.5
C12—C11—C10118.1 (3)H6B—N6—H6C109.5
C12—C11—H11121.0
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3A···O4i0.892.463.313 (4)160
N3—H3B···O5ii0.892.133.017 (4)173
N3—H3C···O5iii0.892.513.357 (4)160
N4—H4A···O2iv0.892.143.012 (4)165
N4—H4B···O20.892.322.959 (3)128
N4—H4C···O6iii0.892.163.049 (3)177
N5—H5A···O2iv0.892.102.958 (3)161
N5—H5B···O6v0.892.193.073 (4)170
N5—H5C···O3vi0.892.323.205 (3)175
N6—H6A···O5ii0.892.123.007 (4)172
N6—H6B···O4vi0.892.533.374 (4)159
N6—H6C···O5v0.892.153.036 (4)170
Symmetry codes: (i) x, y, z+1; (ii) x, y1, z; (iii) x, y+2, z; (iv) x, y+1, z+1; (v) x+1, y+2, z; (vi) x+1, y, z+1.
 

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