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The crystal structure of bis­(benzyl­ammonium) tetra­aqua­bis­(sulfato)­cuprate(II), (C7H10N)2[Cu(SO4)2(H2O)4], consists of alternating organic and inorganic layers. The organic layer contains the benzyl groups and the inorganic layer comprises the ammonium groups and centrosymmetric octahedral [Cu(H2O)4(SO4)2]2− anions. N—H...O and O—H...O hydrogen bonds form layers extending parallel to the ab plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013303/lh6222sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013303/lh6222Isup2.hkl
Contains datablock I

CCDC reference: 245152

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.033
  • wR factor = 0.091
  • Data-to-parameter ratio = 21.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu - O2 .. 6.50 su
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 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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: CrysAlis CCD 170 (Oxford Diffraction, 2003); cell refinement: CrysAlis CCD 170; data reduction: CrysAlis RED 170 (Oxford Diffraction, 2003); 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 Mercury (Bruno et al., 2002); software used to prepare material for publication: PLATON (Spek, 2000) and WinGX (Farrugia, 1999).

Bis(benzylammonium) tetraaquabis(sulfato)cuprate(II) top
Crystal data top
(C7H10N)2[Cu(SO4)2(H2O)4]Z = 1
Mr = 544.04F(000) = 283
Triclinic, P1Dx = 1.609 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 6.549 (5) ÅCell parameters from 658 reflections
b = 8.091 (6) Åθ = 2–31°
c = 11.354 (8) ŵ = 1.22 mm1
α = 78.79 (6)°T = 293 K
β = 79.70 (6)°Plate, blue
γ = 73.76 (6)°0.40 × 0.30 × 0.10 mm
V = 561.6 (7) Å3
Data collection top
Oxford Excalibur2
diffractometer
3424 independent reflections
Radiation source: fine-focus sealed tube2860 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
ω–2θ scansθmax = 31.8°, θmin = 4.5°
Absorption correction: multi-scan
(Blessing, 1995)
h = 97
Tmin = 0.641, Tmax = 0.888k = 1111
5596 measured reflectionsl = 1616
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0529P)2 + 0.0951P]
where P = (Fo2 + 2Fc2)/3
3424 reflections(Δ/σ)max = 0.001
158 parametersΔρmax = 0.49 e Å3
0 restraintsΔρmin = 0.70 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
Cu0.00000.00000.00000.02455 (9)
S0.26445 (5)0.27920 (4)0.10423 (3)0.02365 (9)
O40.43144 (19)0.19416 (16)0.18368 (11)0.0319 (2)
O50.37032 (18)0.28228 (16)0.02418 (10)0.0322 (2)
O10.1995 (2)0.21287 (16)0.06361 (14)0.0384 (3)
O30.10279 (17)0.17939 (14)0.12249 (10)0.0287 (2)
O20.22718 (19)0.06575 (16)0.12416 (11)0.0311 (2)
O60.1636 (2)0.45645 (16)0.12832 (15)0.0453 (3)
N0.7017 (2)0.40611 (18)0.19140 (12)0.0281 (3)
H1A0.67010.48900.12850.042*
H1B0.61740.33390.20110.042*
H1C0.83830.34700.17800.042*
C10.6675 (4)0.4865 (2)0.30195 (17)0.0439 (4)
H10.51940.55320.31500.053*
H20.75810.56640.29040.053*
C20.7170 (3)0.3536 (2)0.41202 (15)0.0363 (4)
C30.5790 (4)0.2513 (3)0.46638 (18)0.0450 (4)
H30.45560.26140.43290.054*
C40.6225 (4)0.1345 (3)0.5699 (2)0.0553 (6)
H40.52870.06590.60570.066*
C70.9012 (4)0.3339 (3)0.4612 (2)0.0539 (5)
H70.99790.39920.42390.065*
C50.8034 (5)0.1186 (3)0.6205 (2)0.0605 (6)
H50.83090.04130.69140.073*
C60.9435 (5)0.2176 (4)0.5659 (3)0.0669 (7)
H61.06720.20640.59940.080*
H1D0.336 (4)0.022 (3)0.138 (2)0.043 (6)*
H2E0.276 (4)0.137 (3)0.099 (2)0.039 (6)*
H3F0.328 (4)0.223 (3)0.046 (2)0.050 (7)*
H4G0.170 (5)0.305 (4)0.079 (3)0.066 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.01979 (13)0.02064 (13)0.03072 (14)0.00432 (9)0.00291 (9)0.00040 (9)
S0.01945 (16)0.01910 (16)0.03212 (18)0.00750 (12)0.00398 (13)0.00113 (13)
O40.0266 (5)0.0359 (6)0.0332 (6)0.0079 (4)0.0093 (4)0.0000 (5)
O50.0249 (5)0.0392 (6)0.0312 (6)0.0140 (5)0.0034 (4)0.0055 (5)
O10.0222 (6)0.0231 (5)0.0654 (9)0.0064 (4)0.0096 (5)0.0085 (6)
O30.0238 (5)0.0278 (5)0.0361 (6)0.0128 (4)0.0017 (4)0.0019 (4)
O20.0264 (5)0.0288 (6)0.0374 (6)0.0093 (5)0.0012 (5)0.0029 (5)
O60.0434 (7)0.0207 (5)0.0697 (10)0.0081 (5)0.0032 (6)0.0061 (6)
N0.0272 (6)0.0285 (6)0.0277 (6)0.0082 (5)0.0039 (5)0.0003 (5)
C10.0714 (14)0.0246 (7)0.0334 (8)0.0082 (8)0.0082 (8)0.0035 (6)
C20.0522 (10)0.0284 (7)0.0278 (7)0.0100 (7)0.0041 (7)0.0051 (6)
C30.0549 (12)0.0437 (10)0.0388 (9)0.0181 (9)0.0049 (8)0.0050 (8)
C40.0857 (18)0.0404 (11)0.0391 (10)0.0243 (12)0.0024 (11)0.0018 (9)
C70.0615 (14)0.0537 (13)0.0511 (12)0.0227 (11)0.0129 (10)0.0023 (10)
C50.097 (2)0.0407 (11)0.0351 (10)0.0058 (12)0.0135 (11)0.0009 (8)
C60.0772 (18)0.0645 (16)0.0611 (15)0.0105 (14)0.0344 (13)0.0024 (12)
Geometric parameters (Å, º) top
Cu—O1i1.947 (2)N—H1B0.8900
Cu—O11.947 (2)N—H1C0.8900
Cu—O21.9710 (19)C1—C21.500 (3)
Cu—O2i1.9710 (19)C1—H10.9700
Cu—O3i2.4820 (19)C1—H20.9700
Cu—O32.4820 (19)C2—C71.375 (3)
S—O61.4580 (18)C2—C31.380 (3)
S—O31.4665 (15)C3—C41.376 (3)
S—O41.4744 (17)C3—H30.9300
S—O51.4969 (17)C4—C51.371 (4)
O1—H3F0.81 (3)C4—H40.9300
O1—H4G0.80 (3)C7—C61.383 (4)
O2—H1D0.87 (3)C7—H70.9300
O2—H2E0.84 (2)C5—C61.371 (4)
N—C11.478 (2)C5—H50.9300
N—H1A0.8900C6—H60.9300
O1i—Cu—O1180.00C1—N—H1B109.5
O1i—Cu—O288.46 (9)H1A—N—H1B109.5
O1—Cu—O291.54 (9)C1—N—H1C109.5
O1i—Cu—O2i91.54 (9)H1A—N—H1C109.5
O1—Cu—O2i88.46 (9)H1B—N—H1C109.5
O2—Cu—O2i180.00N—C1—C2112.30 (15)
O1i—Cu—O3i93.08 (8)N—C1—H1109.1
O1—Cu—O3i86.92 (8)C2—C1—H1109.1
O2—Cu—O3i95.44 (7)N—C1—H2109.1
O2i—Cu—O3i84.56 (7)C2—C1—H2109.1
O1i—Cu—O386.92 (8)H1—C1—H2107.9
O1—Cu—O393.08 (8)C7—C2—C3118.96 (19)
O2—Cu—O384.56 (7)C7—C2—C1119.94 (19)
O2i—Cu—O395.44 (7)C3—C2—C1121.1 (2)
O3i—Cu—O3180.00C4—C3—C2120.4 (2)
O6—S—O3110.22 (10)C4—C3—H3119.8
O6—S—O4109.98 (10)C2—C3—H3119.8
O3—S—O4110.52 (9)C5—C4—C3120.4 (2)
O6—S—O5110.00 (10)C5—C4—H4119.8
O3—S—O5108.29 (9)C3—C4—H4119.8
O4—S—O5107.78 (9)C2—C7—C6120.4 (2)
Cu—O1—H3F119.4 (18)C2—C7—H7119.8
Cu—O1—H4G122 (2)C6—C7—H7119.8
H3F—O1—H4G112 (3)C4—C5—C6119.6 (2)
S—O3—Cu135.06 (8)C4—C5—H5120.2
Cu—O2—H1D112.8 (16)C6—C5—H5120.2
Cu—O2—H2E108.8 (15)C5—C6—C7120.1 (3)
H1D—O2—H2E106 (2)C5—C6—H6119.9
C1—N—H1A109.5C7—C6—H6119.9
O6—S—O3—Cu127.72 (12)C7—C2—C3—C41.6 (3)
O4—S—O3—Cu110.49 (11)C1—C2—C3—C4177.60 (19)
O5—S—O3—Cu7.35 (11)C2—C3—C4—C50.2 (3)
O1i—Cu—O3—S90.22 (12)C3—C2—C7—C62.2 (4)
O1—Cu—O3—S89.78 (12)C1—C2—C7—C6177.0 (2)
O2—Cu—O3—S1.47 (10)C3—C4—C5—C61.3 (4)
O2i—Cu—O3—S178.53 (10)C4—C5—C6—C70.7 (4)
N—C1—C2—C7106.1 (2)C2—C7—C6—C51.1 (4)
N—C1—C2—C374.8 (3)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N—H1A···O5ii0.891.972.825 (3)160
N—H1B···O40.891.932.809 (3)167
N—H1C···O3iii0.891.972.829 (3)163
N—H1C···O6iii0.892.463.103 (3)129
O2—H1D···O4iv0.87 (3)1.83 (3)2.694 (3)174 (2)
O2—H2E···O50.84 (2)1.87 (3)2.704 (2)173 (2)
O1—H3F···O5iv0.81 (3)1.88 (3)2.686 (3)170 (3)
O1—H4G···O6v0.80 (3)1.91 (3)2.698 (3)167 (3)
Symmetry codes: (ii) x+1, y+1, z; (iii) x+1, y, z; (iv) x+1, y, z; (v) x, y1, z.
 

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