Literature DB >> 22064938

catena-Poly[(diaqua-strontium)-bis-(μ-2-methyl-3,5-dinitro-benzoato)].

Muhammad Danish, M Nawaz Tahir, Nazir Ahmad, Mehwish Nisa, Iram Saleem.   

Abstract

The title compound, [Sr(C(8)H(5)N(2)O(6))(2)(H(2)O)(2)](n), essentially consists of a one-dimensional polymeric network with Sr(2)O(2) rings extending along the [100] direction. The range of Sr-O bond lengths is 2.4822 (13)-2.8113 (13) Å. C-H⋯O and O-H⋯O hydrogen-bonding inter-actions stabilize the mol-ecules in the form of a two-dimensional polymeric network parallel to (001). One of the nitro groups is disordered over three sets of sites with the occupancy ratio of 0.46:0.32:0.22.

Entities:  

Year:  2011        PMID: 22064938      PMCID: PMC3200748          DOI: 10.1107/S1600536811033769

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For background information and a related crystal structure, see: Danish, Ghafoor, Ahmad et al. (2011a ▶,b ▶); Danish, Ghafoor, Tahir et al. (2011 ▶); Danish, Tahir et al. (2011 ▶); Hundal et al. (2004 ▶).

Experimental

Crystal data

[Sr(C8H5N2O6)2(H2O)2] M = 573.93 Triclinic, a = 8.0901 (3) Å b = 11.2278 (4) Å c = 12.1356 (4) Å α = 93.805 (2)° β = 104.566 (1)° γ = 98.971 (1)° V = 1047.40 (6) Å3 Z = 2 Mo Kα radiation μ = 2.66 mm−1 T = 296 K 0.30 × 0.26 × 0.22 mm

Data collection

Bruker KAPPA APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2005 ▶) T min = 0.457, T max = 0.555 15464 measured reflections 3772 independent reflections 3510 reflections with I > 2σ(I) R int = 0.025

Refinement

R[F 2 > 2σ(F 2)] = 0.023 wR(F 2) = 0.057 S = 1.08 3772 reflections 324 parameters 6 restraints H-atom parameters constrained Δρmax = 0.41 e Å−3 Δρmin = −0.33 e Å−3 Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶) and PLATON (Spek, 2009 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶) and PLATON. Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811033769/dn2710sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811033769/dn2710Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Sr(C8H5N2O6)2(H2O)2]Z = 2
Mr = 573.93F(000) = 576
Triclinic, P1Dx = 1.820 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.0901 (3) ÅCell parameters from 3510 reflections
b = 11.2278 (4) Åθ = 2.4–25.3°
c = 12.1356 (4) ŵ = 2.66 mm1
α = 93.805 (2)°T = 296 K
β = 104.566 (1)°Prism, light brown
γ = 98.971 (1)°0.30 × 0.26 × 0.22 mm
V = 1047.40 (6) Å3
Bruker KAPPA APEXII CCD diffractometer3772 independent reflections
Radiation source: fine-focus sealed tube3510 reflections with I > 2σ(I)
graphiteRint = 0.025
Detector resolution: 8.10 pixels mm-1θmax = 25.3°, θmin = 2.4°
ω scansh = −9→9
Absorption correction: multi-scan (SADABS; Bruker, 2005)k = −13→13
Tmin = 0.457, Tmax = 0.555l = −14→14
15464 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.057H-atom parameters constrained
S = 1.08w = 1/[σ2(Fo2) + (0.0257P)2 + 0.529P] where P = (Fo2 + 2Fc2)/3
3772 reflections(Δ/σ)max = 0.001
324 parametersΔρmax = 0.41 e Å3
6 restraintsΔρmin = −0.33 e Å3
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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.
xyzUiso*/UeqOcc. (<1)
Sr10.72765 (2)0.986811 (16)−0.047948 (15)0.02298 (7)
O10.96083 (17)0.87808 (12)−0.07659 (12)0.0289 (3)
O21.19523 (18)0.82697 (13)−0.11206 (14)0.0399 (4)
O31.0217 (2)0.39981 (18)−0.37222 (17)0.0590 (5)
O40.7722 (2)0.30089 (14)−0.36998 (14)0.0498 (4)
O50.6074 (3)0.35628 (17)−0.02052 (16)0.0604 (5)
O60.7182 (3)0.51857 (17)0.09429 (16)0.0564 (5)
O70.78838 (19)0.86007 (14)0.12407 (13)0.0366 (4)
O80.54635 (17)0.92959 (13)0.11675 (12)0.0301 (3)
O110.6636 (2)0.48897 (15)0.47733 (15)0.0513 (4)
O120.5324 (2)0.46369 (14)0.29680 (16)0.0502 (4)
O130.5123 (2)0.80020 (14)−0.15670 (14)0.0426 (4)
H13A0.41570.7935−0.14120.064*
H13B0.52290.7316−0.18430.064*
O140.85434 (19)1.13859 (13)−0.16994 (12)0.0340 (3)
H14A0.80521.1270−0.24040.051*
H14B0.96221.1428−0.16060.051*
N10.8935 (2)0.38576 (16)−0.33600 (15)0.0349 (4)
N20.6966 (2)0.45654 (17)0.00406 (16)0.0351 (4)
N40.6078 (2)0.52745 (16)0.38607 (17)0.0342 (4)
C11.0404 (2)0.80212 (17)−0.11064 (16)0.0241 (4)
C20.9477 (2)0.67147 (17)−0.14085 (17)0.0243 (4)
C30.9620 (2)0.59680 (18)−0.23461 (17)0.0262 (4)
C40.8839 (2)0.47495 (18)−0.24354 (17)0.0273 (4)
C50.7966 (3)0.42722 (18)−0.16779 (17)0.0291 (4)
H50.74680.3455−0.17670.035*
C60.7863 (2)0.50508 (18)−0.07884 (17)0.0268 (4)
C70.8586 (2)0.62640 (18)−0.06419 (17)0.0268 (4)
H70.84790.6774−0.00380.032*
C81.0495 (3)0.6486 (2)−0.32047 (19)0.0379 (5)
H8A1.16710.6349−0.30250.057*
H8B1.04920.7342−0.31810.057*
H8C0.98840.6098−0.39580.057*
C90.6666 (2)0.87760 (17)0.16507 (16)0.0239 (4)
C100.6641 (2)0.83052 (18)0.27888 (17)0.0247 (4)
C110.6965 (3)0.91066 (19)0.37863 (18)0.0304 (5)
C120.6916 (3)0.8561 (2)0.47864 (18)0.0337 (5)
C130.6623 (3)0.7325 (2)0.48350 (18)0.0326 (5)
H130.66170.70000.55200.039*
C140.6341 (2)0.65978 (18)0.38341 (18)0.0281 (4)
C150.6343 (2)0.70593 (18)0.28119 (17)0.0270 (4)
H150.61460.65410.21440.032*
C160.7417 (4)1.0448 (2)0.3741 (2)0.0480 (6)
H16A0.78301.05910.30770.072*
H16B0.83071.08030.44180.072*
H16C0.64051.08080.36980.072*
N30.7184 (3)0.92991 (19)0.58829 (17)0.0518 (6)
O9A0.6735 (16)0.9065 (10)0.6628 (9)0.0593 (9)0.22
O10A0.8550 (14)1.0269 (8)0.6060 (7)0.0593 (9)0.22
O9B0.7307 (8)0.8739 (6)0.6789 (5)0.0593 (9)0.46
O10B0.6867 (14)1.0348 (8)0.5829 (6)0.0593 (9)0.46
O9C0.8018 (12)0.8929 (8)0.6697 (7)0.0593 (9)0.32
O10C0.652 (2)1.0180 (12)0.5977 (9)0.0593 (9)0.32
U11U22U33U12U13U23
Sr10.02117 (10)0.02063 (11)0.02858 (11)0.00491 (7)0.00800 (7)0.00476 (7)
O10.0301 (7)0.0223 (7)0.0355 (8)0.0076 (6)0.0107 (6)−0.0019 (6)
O20.0277 (8)0.0321 (8)0.0597 (10)−0.0007 (6)0.0187 (7)−0.0107 (7)
O30.0521 (11)0.0624 (12)0.0655 (12)0.0127 (9)0.0262 (9)−0.0192 (10)
O40.0681 (12)0.0284 (9)0.0440 (10)−0.0036 (8)0.0089 (8)−0.0080 (7)
O50.0739 (13)0.0477 (11)0.0514 (11)−0.0193 (10)0.0176 (9)0.0145 (9)
O60.0797 (13)0.0508 (11)0.0498 (11)0.0098 (10)0.0390 (10)0.0028 (9)
O70.0364 (8)0.0469 (9)0.0377 (9)0.0188 (7)0.0198 (7)0.0183 (7)
O80.0282 (7)0.0308 (8)0.0333 (8)0.0094 (6)0.0072 (6)0.0105 (6)
O110.0637 (11)0.0433 (10)0.0517 (11)0.0151 (8)0.0149 (9)0.0286 (9)
O120.0640 (11)0.0281 (9)0.0529 (11)0.0046 (8)0.0082 (9)0.0029 (8)
O130.0382 (8)0.0328 (9)0.0571 (10)−0.0010 (7)0.0206 (8)−0.0059 (8)
O140.0382 (8)0.0366 (9)0.0284 (8)0.0087 (7)0.0092 (6)0.0067 (6)
N10.0430 (11)0.0262 (10)0.0338 (10)0.0112 (8)0.0058 (8)−0.0021 (8)
N20.0359 (10)0.0349 (11)0.0375 (11)0.0088 (8)0.0115 (8)0.0120 (9)
N40.0339 (9)0.0293 (10)0.0440 (12)0.0083 (8)0.0152 (9)0.0125 (9)
C10.0272 (10)0.0231 (10)0.0218 (10)0.0050 (8)0.0061 (8)0.0017 (8)
C20.0224 (9)0.0222 (10)0.0277 (10)0.0058 (8)0.0050 (8)0.0007 (8)
C30.0240 (9)0.0247 (11)0.0295 (11)0.0072 (8)0.0053 (8)0.0005 (8)
C40.0278 (10)0.0235 (11)0.0287 (11)0.0079 (8)0.0034 (8)−0.0030 (8)
C50.0308 (10)0.0188 (10)0.0342 (12)0.0042 (8)0.0028 (8)0.0020 (9)
C60.0255 (10)0.0265 (11)0.0288 (11)0.0060 (8)0.0063 (8)0.0067 (9)
C70.0276 (10)0.0256 (11)0.0271 (11)0.0075 (8)0.0065 (8)−0.0010 (8)
C80.0436 (13)0.0353 (13)0.0354 (12)0.0014 (10)0.0168 (10)−0.0023 (10)
C90.0256 (10)0.0204 (10)0.0253 (10)0.0026 (8)0.0065 (8)0.0036 (8)
C100.0222 (9)0.0282 (11)0.0264 (10)0.0069 (8)0.0083 (8)0.0081 (8)
C110.0343 (11)0.0283 (11)0.0286 (11)0.0052 (9)0.0080 (9)0.0054 (9)
C120.0412 (12)0.0342 (12)0.0247 (11)0.0065 (9)0.0078 (9)0.0015 (9)
C130.0365 (11)0.0359 (12)0.0286 (11)0.0091 (9)0.0108 (9)0.0107 (9)
C140.0274 (10)0.0252 (11)0.0344 (12)0.0065 (8)0.0101 (8)0.0098 (9)
C150.0284 (10)0.0283 (11)0.0262 (10)0.0073 (8)0.0092 (8)0.0043 (9)
C160.0699 (17)0.0294 (13)0.0404 (14)−0.0003 (12)0.0126 (12)0.0039 (11)
N30.0852 (17)0.0397 (13)0.0271 (11)0.0132 (12)0.0077 (11)0.0043 (9)
O9A0.109 (3)0.045 (2)0.0305 (13)0.0171 (19)0.0261 (15)0.0079 (12)
O10A0.109 (3)0.045 (2)0.0305 (13)0.0171 (19)0.0261 (15)0.0079 (12)
O9B0.109 (3)0.045 (2)0.0305 (13)0.0171 (19)0.0261 (15)0.0079 (12)
O10B0.109 (3)0.045 (2)0.0305 (13)0.0171 (19)0.0261 (15)0.0079 (12)
O9C0.109 (3)0.045 (2)0.0305 (13)0.0171 (19)0.0261 (15)0.0079 (12)
O10C0.109 (3)0.045 (2)0.0305 (13)0.0171 (19)0.0261 (15)0.0079 (12)
Sr1—O12.4822 (13)C1—Sr1ii3.0054 (19)
Sr1—O8i2.5127 (13)C2—C71.388 (3)
Sr1—O132.5504 (15)C2—C31.407 (3)
Sr1—O142.5884 (14)C3—C41.400 (3)
Sr1—O72.5924 (14)C3—C81.499 (3)
Sr1—O2ii2.6413 (15)C4—C51.380 (3)
Sr1—O1ii2.7431 (14)C5—C61.371 (3)
Sr1—O82.8124 (14)C5—H50.9300
Sr1—C1ii3.0054 (19)C6—C71.377 (3)
Sr1—C93.0502 (19)C7—H70.9300
Sr1—Sr1i4.1785 (4)C8—H8A0.9600
Sr1—Sr1ii4.2225 (4)C8—H8B0.9600
O1—C11.254 (2)C8—H8C0.9600
O1—Sr1ii2.7431 (14)C9—C101.515 (3)
O2—C11.245 (2)C10—C151.385 (3)
O2—Sr1ii2.6413 (15)C10—C111.402 (3)
O3—N11.217 (2)C11—C121.402 (3)
O4—N11.222 (2)C11—C161.502 (3)
O5—N21.213 (2)C12—C131.379 (3)
O6—N21.216 (3)C12—N31.469 (3)
O7—C91.245 (2)C13—C141.366 (3)
O8—C91.252 (2)C13—H130.9300
O8—Sr1i2.5127 (13)C14—C151.376 (3)
O11—N41.221 (2)C15—H150.9300
O12—N41.219 (2)C16—H16A0.9600
O13—H13A0.8429C16—H16B0.9600
O13—H13B0.8442C16—H16C0.9600
O14—H14A0.8390N3—O9A1.089 (12)
O14—H14B0.8448N3—O9C1.188 (9)
N1—C41.479 (3)N3—O10C1.207 (17)
N2—C61.467 (3)N3—O10B1.246 (11)
N4—C141.471 (3)N3—O9B1.292 (7)
C1—C21.515 (3)N3—O10A1.388 (10)
O1—Sr1—O8i153.44 (5)O6—N2—C6118.01 (18)
O1—Sr1—O1386.98 (5)O12—N4—O11124.47 (19)
O8i—Sr1—O1377.46 (5)O12—N4—C14117.73 (18)
O1—Sr1—O1483.09 (5)O11—N4—C14117.80 (19)
O8i—Sr1—O1484.89 (4)O2—C1—O1123.18 (18)
O13—Sr1—O14116.73 (5)O2—C1—C2118.70 (17)
O1—Sr1—O775.24 (4)O1—C1—C2117.87 (17)
O8i—Sr1—O7124.33 (4)O2—C1—Sr1ii61.19 (10)
O13—Sr1—O786.64 (5)O1—C1—Sr1ii65.88 (10)
O14—Sr1—O7147.29 (5)C2—C1—Sr1ii154.25 (12)
O1—Sr1—O2ii119.29 (4)C7—C2—C3121.55 (18)
O8i—Sr1—O2ii83.09 (5)C7—C2—C1115.48 (17)
O13—Sr1—O2ii148.57 (5)C3—C2—C1122.75 (17)
O14—Sr1—O2ii85.42 (5)C4—C3—C2115.64 (18)
O7—Sr1—O2ii84.22 (5)C4—C3—C8123.49 (18)
O1—Sr1—O1ii72.29 (5)C2—C3—C8120.81 (18)
O8i—Sr1—O1ii124.54 (4)C5—C4—C3124.09 (18)
O13—Sr1—O1ii157.99 (5)C5—C4—N1114.59 (17)
O14—Sr1—O1ii68.99 (4)C3—C4—N1121.30 (18)
O7—Sr1—O1ii81.10 (5)C6—C5—C4117.31 (18)
O2ii—Sr1—O1ii48.12 (4)C6—C5—H5121.3
O1—Sr1—O8121.98 (4)C4—C5—H5121.3
O8i—Sr1—O876.76 (5)C5—C6—C7122.30 (19)
O13—Sr1—O880.21 (5)C5—C6—N2118.54 (18)
O14—Sr1—O8151.79 (4)C7—C6—N2119.16 (18)
O7—Sr1—O847.88 (4)C6—C7—C2119.08 (18)
O2ii—Sr1—O871.38 (4)C6—C7—H7120.5
O1ii—Sr1—O8104.24 (4)C2—C7—H7120.5
O1—Sr1—C1ii96.93 (5)C3—C8—H8A109.5
O8i—Sr1—C1ii101.60 (5)C3—C8—H8B109.5
O13—Sr1—C1ii171.27 (5)H8A—C8—H8B109.5
O14—Sr1—C1ii71.62 (5)C3—C8—H8C109.5
O7—Sr1—C1ii86.82 (5)H8A—C8—H8C109.5
O2ii—Sr1—C1ii24.39 (5)H8B—C8—H8C109.5
O1ii—Sr1—C1ii24.65 (4)O7—C9—O8123.75 (18)
O8—Sr1—C1ii91.11 (5)O7—C9—C10117.35 (16)
O1—Sr1—C998.77 (5)O8—C9—C10118.89 (16)
O8i—Sr1—C9100.97 (5)O7—C9—Sr157.03 (10)
O13—Sr1—C984.51 (5)O8—C9—Sr167.18 (10)
O14—Sr1—C9158.76 (5)C10—C9—Sr1171.63 (13)
O7—Sr1—C923.76 (5)C15—C10—C11121.49 (18)
O2ii—Sr1—C975.16 (5)C15—C10—C9117.58 (17)
O1ii—Sr1—C991.28 (5)C11—C10—C9120.90 (17)
O8—Sr1—C924.22 (4)C12—C11—C10115.53 (18)
C1ii—Sr1—C987.17 (5)C12—C11—C16124.6 (2)
O1—Sr1—Sr1i153.42 (3)C10—C11—C16119.78 (18)
O8i—Sr1—Sr1i40.93 (3)C13—C12—C11124.2 (2)
O13—Sr1—Sr1i75.81 (4)C13—C12—N3114.81 (19)
O14—Sr1—Sr1i122.66 (3)C11—C12—N3120.96 (19)
O7—Sr1—Sr1i83.55 (3)C14—C13—C12117.11 (19)
O2ii—Sr1—Sr1i73.31 (3)C14—C13—H13121.4
O1ii—Sr1—Sr1i120.43 (3)C12—C13—H13121.4
O8—Sr1—Sr1i35.83 (3)C13—C14—C15122.37 (19)
C1ii—Sr1—Sr1i97.70 (4)C13—C14—N4118.58 (18)
C9—Sr1—Sr1i60.04 (4)C15—C14—N4119.03 (19)
O1—Sr1—Sr1ii38.23 (3)C14—C15—C10119.25 (19)
O8i—Sr1—Sr1ii153.40 (3)C14—C15—H15120.4
O13—Sr1—Sr1ii124.84 (4)C10—C15—H15120.4
O14—Sr1—Sr1ii72.32 (3)C11—C16—H16A109.5
O7—Sr1—Sr1ii75.50 (3)C11—C16—H16B109.5
O2ii—Sr1—Sr1ii81.60 (3)H16A—C16—H16B109.5
O1ii—Sr1—Sr1ii34.06 (3)C11—C16—H16C109.5
O8—Sr1—Sr1ii118.10 (3)H16A—C16—H16C109.5
C1ii—Sr1—Sr1ii58.70 (4)H16B—C16—H16C109.5
C9—Sr1—Sr1ii95.98 (4)O9A—N3—O9C55.0 (6)
Sr1i—Sr1—Sr1ii148.730 (10)O9A—N3—O10C83.7 (7)
C1—O1—Sr1162.80 (13)O9C—N3—O10C121.3 (7)
C1—O1—Sr1ii89.47 (11)O9A—N3—O10B100.2 (6)
Sr1—O1—Sr1ii107.71 (5)O9C—N3—O10B126.1 (7)
C1—O2—Sr1ii94.42 (12)O10C—N3—O10B18.6 (6)
C9—O7—Sr199.20 (11)O9A—N3—O9B29.3 (6)
C9—O8—Sr1i167.96 (13)O9C—N3—O9B28.6 (4)
C9—O8—Sr188.59 (11)O10C—N3—O9B110.3 (5)
Sr1i—O8—Sr1103.24 (5)O10B—N3—O9B123.9 (4)
Sr1—O13—H13A113.0O9A—N3—O10A116.7 (7)
Sr1—O13—H13B133.9O9C—N3—O10A87.0 (6)
H13A—O13—H13B108.6O10C—N3—O10A76.0 (7)
Sr1—O14—H14A115.0O10B—N3—O10A60.8 (6)
Sr1—O14—H14B113.0O9B—N3—O10A110.5 (5)
H14A—O14—H14B108.7O9A—N3—C12129.1 (6)
O3—N1—O4124.04 (19)O9C—N3—C12115.3 (5)
O3—N1—C4118.53 (18)O10C—N3—C12123.2 (6)
O4—N1—C4117.42 (18)O10B—N3—C12116.4 (4)
O5—N2—O6123.78 (19)O9B—N3—C12117.4 (3)
O5—N2—C6118.20 (19)O10A—N3—C12111.8 (4)
O2—C1—C2—C7130.4 (2)C15—C10—C11—C12−1.7 (3)
O1—C1—C2—C7−44.0 (2)C9—C10—C11—C12−179.61 (18)
O2—C1—C2—C3−44.4 (3)C15—C10—C11—C16175.3 (2)
O1—C1—C2—C3141.18 (19)C9—C10—C11—C16−2.6 (3)
C7—C2—C3—C4−1.2 (3)C10—C11—C12—C131.7 (3)
C1—C2—C3—C4173.29 (17)C16—C11—C12—C13−175.1 (2)
C7—C2—C3—C8176.31 (19)C10—C11—C12—N3−178.2 (2)
C1—C2—C3—C8−9.2 (3)C16—C11—C12—N34.9 (3)
C2—C3—C4—C50.3 (3)C11—C12—C13—C14−0.9 (3)
C8—C3—C4—C5−177.2 (2)N3—C12—C13—C14179.06 (19)
C2—C3—C4—N1−178.18 (16)C12—C13—C14—C150.0 (3)
C8—C3—C4—N14.4 (3)C12—C13—C14—N4178.08 (18)
O3—N1—C4—C5−147.1 (2)O12—N4—C14—C13158.1 (2)
O4—N1—C4—C531.7 (3)O11—N4—C14—C13−22.2 (3)
O3—N1—C4—C331.6 (3)O12—N4—C14—C15−23.7 (3)
O4—N1—C4—C3−149.64 (19)O11—N4—C14—C15155.96 (19)
C3—C4—C5—C60.2 (3)C13—C14—C15—C100.0 (3)
N1—C4—C5—C6178.77 (16)N4—C14—C15—C10−178.07 (16)
C4—C5—C6—C70.2 (3)C11—C10—C15—C140.9 (3)
C4—C5—C6—N2−179.05 (17)C9—C10—C15—C14178.88 (17)
O5—N2—C6—C5−13.9 (3)C13—C12—N3—O9A−25.2 (9)
O6—N2—C6—C5165.09 (19)C11—C12—N3—O9A154.8 (8)
O5—N2—C6—C7166.86 (19)C13—C12—N3—O9C39.2 (5)
O6—N2—C6—C7−14.2 (3)C11—C12—N3—O9C−140.8 (5)
C5—C6—C7—C2−1.1 (3)C13—C12—N3—O10C−136.4 (6)
N2—C6—C7—C2178.14 (17)C11—C12—N3—O10C43.6 (7)
C3—C2—C7—C61.6 (3)C13—C12—N3—O10B−156.3 (5)
C1—C2—C7—C6−173.25 (17)C11—C12—N3—O10B23.6 (6)
O7—C9—C10—C15−67.7 (2)C13—C12—N3—O9B7.3 (4)
O8—C9—C10—C15111.1 (2)C11—C12—N3—O9B−172.7 (4)
O7—C9—C10—C11110.3 (2)C13—C12—N3—O10A136.5 (5)
O8—C9—C10—C11−70.9 (2)C11—C12—N3—O10A−43.5 (5)
D—H···AD—HH···AD···AD—H···A
O13—H13A···O2iii0.841.992.808 (2)164.
O13—H13B···O12iv0.842.423.238 (2)163.
O14—H14A···O4v0.842.593.132 (2)123.
O14—H14B···O7ii0.841.962.800 (2)173.
O14—H14A···O10Bvi0.842.233.032 (8)161.
C15—H15···O60.932.423.258 (3)150.
C15—H15···O5iv0.932.563.238 (3)130.
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯ADAD—H⋯A
O13—H13A⋯O2i0.841.992.808 (2)164
O13—H13B⋯O12ii0.842.423.238 (2)163
O14—H14A⋯O4iii0.842.593.132 (2)123
O14—H14B⋯O7iv0.841.962.800 (2)173
O14—H14A⋯O10Bv0.842.233.032 (8)161
C15—H15⋯O60.932.423.258 (3)150
C15—H15⋯O5ii0.932.563.238 (3)130

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .

  6 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  (Methanol-κO)(2-methyl-3,5-dinitro-benzoato-κO)triphenyl-tin(IV).

Authors:  Muhammad Danish; Sabiha Ghafoor; Nazir Ahmad; Wojciech Starosta; Janusz Leciejewicz
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-04-07

3.  Tetra-kis(μ(2)-2-methyl-3,5-dinitro-benzoato-κO:O)bis-[aqua-copper(II)] tetra-hydrate.

Authors:  Muhammad Danish; Sabiha Ghafoor; M Nawaz Tahir; Nazir Ahmad; Mehwish Nisa
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-01-15

4.  catena-Poly[bis-(μ(3)-2-methyl-3,5-dinitro-benzoato)disilver(I)].

Authors:  Muhammad Danish; M Nawaz Tahir; Sabiha Ghafoor; Nazir Ahmad; Mehwish Nisa
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-06-18

5.  (Dimethyl sulfoxide-κO)trimeth-yl(2-methyl-3,5-dinitro-benzoato-κO)tin(IV).

Authors:  Muhammed Danish; Sabiha Ghafoor; Nazir Ahmad; Wojciech Starosta; Janusz Leciejewicz
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-06-18

6.  Structure validation in chemical crystallography.

Authors:  Anthony L Spek
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-01-20
  6 in total

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