Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807058722/su2021sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807058722/su2021Isup2.hkl |
CCDC reference: 672713
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.002 Å
- R factor = 0.027
- wR factor = 0.074
- Data-to-parameter ratio = 29.0
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H9A .. H11A .. 2.07 Ang.
Alert level C PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.12 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.68 PLAT411_ALERT_2_C Short Inter H...H Contact H3 .. H3 .. 2.13 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1A .. H3B .. 2.12 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C13 .. C25 .. 3.18 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H11A .. O2 .. 2.63 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 H2 O
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 36.03 From the CIF: _reflns_number_total 11270 From the CIF: _diffrn_reflns_limit_ max hkl 11. 16. 27. From the CIF: _diffrn_reflns_limit_ min hkl -10. -19. -27. TEST1: Expected hkl limits for theta max Calculated maximum hkl 11. 19. 29. Calculated minimum hkl -11. -19. -29.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
For related literature, see: Aghabozorg, Attar Gharamaleki, Ghadermaz et al. (2007);Aghabozorg, Attar Gharamaleki, Ghasemikhah et al. (2007); Aghabozorg, Daneshvar et al. (2007).
A solution of Sr(NO3)2 (106 mg, 0.5 mmol) in water (5 ml) was added to an aqueous solution of pyridine-2,6-dicarboxylic acid (167 mg, 1 mmol) and 4,4'-bipyridine (312 mg, 2 mmol) in water (10 ml) in a 1:2:4 molar ratio and refluxed for an hour. Colorless crystals of (I) were obtained after allowing the mixture to stand for two weeks at room temperature.
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2005); software used to prepare material for publication: SHELXTL.
(C10H10N2)[Sr(C7H3NO4)2(H2O)3]·3H2O | Z = 2 |
Mr = 684.12 | F(000) = 700 |
Triclinic, P1 | Dx = 1.643 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.9994 (1) Å | Cell parameters from 19317 reflections |
b = 11.6876 (2) Å | θ = 2.4–30.6° |
c = 17.9748 (3) Å | µ = 2.03 mm−1 |
α = 104.120 (1)° | T = 296 K |
β = 100.975 (1)° | Block, colourless |
γ = 95.901 (1)° | 0.49 × 0.26 × 0.16 mm |
V = 1382.63 (4) Å3 |
Bruker SMART 1000 diffractometer | 11270 independent reflections |
Radiation source: fine-focus sealed tube | 10117 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.018 |
Detector resolution: 100 pixels mm-1 | θmax = 36.0°, θmin = 1.2° |
ω scans | h = −10→11 |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | k = −19→16 |
Tmin = 0.436, Tmax = 0.737 | l = −27→27 |
32412 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.074 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0371P)2 + 0.5264P] where P = (Fo2 + 2Fc2)/3 |
11270 reflections | (Δ/σ)max = 0.001 |
388 parameters | Δρmax = 0.55 e Å−3 |
0 restraints | Δρmin = −0.46 e Å−3 |
(C10H10N2)[Sr(C7H3NO4)2(H2O)3]·3H2O | γ = 95.901 (1)° |
Mr = 684.12 | V = 1382.63 (4) Å3 |
Triclinic, P1 | Z = 2 |
a = 6.9994 (1) Å | Mo Kα radiation |
b = 11.6876 (2) Å | µ = 2.03 mm−1 |
c = 17.9748 (3) Å | T = 296 K |
α = 104.120 (1)° | 0.49 × 0.26 × 0.16 mm |
β = 100.975 (1)° |
Bruker SMART 1000 diffractometer | 11270 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | 10117 reflections with I > 2σ(I) |
Tmin = 0.436, Tmax = 0.737 | Rint = 0.018 |
32412 measured reflections |
R[F2 > 2σ(F2)] = 0.027 | 0 restraints |
wR(F2) = 0.074 | H-atom parameters constrained |
S = 1.07 | Δρmax = 0.55 e Å−3 |
11270 reflections | Δρmin = −0.46 e Å−3 |
388 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Sr1 | 0.307652 (15) | 0.128882 (9) | 0.237424 (6) | 0.01445 (3) | |
O1 | 0.60785 (14) | 0.00307 (8) | 0.24267 (5) | 0.02076 (16) | |
O1S | 0.32246 (19) | 0.72765 (10) | 0.27767 (8) | 0.0391 (3) | |
H1A | 0.4569 | 0.7223 | 0.2961 | 0.047* | |
H1B | 0.2497 | 0.6507 | 0.2622 | 0.047* | |
O2 | 0.82991 (15) | −0.08672 (9) | 0.30428 (6) | 0.02578 (19) | |
O2S | −0.26586 (17) | 0.49429 (9) | 0.23393 (7) | 0.0313 (2) | |
H2B | −0.1292 | 0.5007 | 0.2344 | 0.038* | |
H2A | −0.2676 | 0.5677 | 0.2707 | 0.038* | |
O3 | 0.22149 (14) | 0.25616 (9) | 0.50121 (5) | 0.02306 (18) | |
O3S | 0.71963 (18) | −0.29136 (9) | 0.34024 (6) | 0.0293 (2) | |
H3A | 0.7463 | −0.2663 | 0.3961 | 0.035* | |
H3B | 0.7656 | −0.2212 | 0.3270 | 0.035* | |
O4 | 0.18013 (14) | 0.20685 (10) | 0.37060 (5) | 0.02483 (19) | |
O5 | 0.26973 (16) | 0.35859 (9) | 0.26076 (6) | 0.0273 (2) | |
O6 | 0.11805 (17) | 0.50023 (9) | 0.22108 (8) | 0.0351 (3) | |
O7 | 0.24198 (16) | −0.03028 (9) | −0.03564 (5) | 0.02638 (19) | |
O8 | 0.31399 (14) | 0.00750 (8) | 0.09486 (5) | 0.01968 (16) | |
O9 | 0.63918 (15) | 0.25817 (9) | 0.23992 (7) | 0.0274 (2) | |
H9A | 0.7511 | 0.2240 | 0.2284 | 0.033* | |
H9B | 0.6671 | 0.3385 | 0.2378 | 0.033* | |
O10 | 0.14922 (15) | −0.08710 (9) | 0.23239 (7) | 0.0273 (2) | |
H10B | 0.2128 | −0.1501 | 0.2450 | 0.033* | |
H10A | 0.0341 | −0.0885 | 0.2531 | 0.033* | |
O11 | −0.08144 (13) | 0.10537 (9) | 0.19017 (5) | 0.02129 (17) | |
H11B | −0.1249 | 0.0785 | 0.1345 | 0.026* | |
H11A | −0.1589 | 0.0581 | 0.2131 | 0.026* | |
N1 | 0.50015 (14) | 0.09789 (9) | 0.37780 (6) | 0.01496 (16) | |
N2 | 0.20743 (15) | 0.22243 (8) | 0.11289 (6) | 0.01635 (17) | |
N3 | 0.91685 (15) | 0.35890 (9) | 0.49464 (6) | 0.01948 (18) | |
H3C | 1.0254 | 0.3163 | 0.4964 | 0.023* | |
N4 | 0.41975 (17) | 0.79713 (9) | 0.05747 (7) | 0.0220 (2) | |
H4C | 0.3948 | 0.8769 | 0.0730 | 0.026* | |
C1 | 0.70090 (17) | −0.01926 (10) | 0.30273 (7) | 0.01692 (19) | |
C2 | 0.65680 (16) | 0.04143 (10) | 0.38089 (7) | 0.01547 (18) | |
C3 | 0.77792 (18) | 0.03998 (12) | 0.45150 (7) | 0.0205 (2) | |
H3 | 0.8856 | −0.0005 | 0.4516 | 0.025* | |
C4 | 0.73572 (18) | 0.09976 (12) | 0.52175 (7) | 0.0212 (2) | |
H4 | 0.8165 | 0.1020 | 0.5698 | 0.025* | |
C5 | 0.57031 (18) | 0.15618 (11) | 0.51890 (7) | 0.0178 (2) | |
H5 | 0.5369 | 0.1960 | 0.5650 | 0.021* | |
C6 | 0.45556 (16) | 0.15184 (10) | 0.44566 (7) | 0.01495 (18) | |
C7 | 0.27066 (17) | 0.20877 (10) | 0.43679 (7) | 0.01640 (19) | |
C8 | 0.18459 (19) | 0.40237 (11) | 0.20962 (8) | 0.0221 (2) | |
C9 | 0.15631 (17) | 0.33162 (10) | 0.12402 (8) | 0.0192 (2) | |
C10 | 0.0827 (2) | 0.37711 (12) | 0.06158 (9) | 0.0253 (2) | |
H10 | 0.0496 | 0.4536 | 0.0709 | 0.030* | |
C11 | 0.0593 (2) | 0.30680 (13) | −0.01467 (9) | 0.0258 (3) | |
H11 | 0.0097 | 0.3354 | −0.0572 | 0.031* | |
C12 | 0.11055 (19) | 0.19322 (12) | −0.02696 (8) | 0.0215 (2) | |
H12 | 0.0952 | 0.1439 | −0.0775 | 0.026* | |
C13 | 0.18595 (17) | 0.15537 (10) | 0.03903 (7) | 0.01627 (19) | |
C14 | 0.25074 (17) | 0.03444 (10) | 0.03112 (7) | 0.01667 (19) | |
C15 | 0.58895 (16) | 0.47071 (10) | 0.49884 (7) | 0.01624 (19) | |
C16 | 0.71839 (18) | 0.47043 (11) | 0.56843 (7) | 0.0204 (2) | |
H16 | 0.6959 | 0.5088 | 0.6170 | 0.024* | |
C17 | 0.87996 (18) | 0.41260 (12) | 0.56417 (8) | 0.0211 (2) | |
H17 | 0.9647 | 0.4109 | 0.6104 | 0.025* | |
C19 | 0.79738 (18) | 0.35895 (11) | 0.42720 (7) | 0.0195 (2) | |
H19 | 0.8260 | 0.3213 | 0.3796 | 0.023* | |
C20 | 0.63196 (17) | 0.41406 (11) | 0.42711 (7) | 0.0186 (2) | |
H20 | 0.5498 | 0.4136 | 0.3798 | 0.022* | |
C21 | 0.4775 (3) | 0.74127 (12) | 0.11225 (9) | 0.0314 (3) | |
H21 | 0.4966 | 0.7818 | 0.1651 | 0.038* | |
C22 | 0.5096 (3) | 0.62398 (12) | 0.09167 (8) | 0.0312 (3) | |
H22 | 0.5489 | 0.5858 | 0.1305 | 0.037* | |
C23 | 0.48263 (19) | 0.56312 (10) | 0.01228 (8) | 0.0202 (2) | |
C24 | 0.42385 (19) | 0.62453 (11) | −0.04326 (8) | 0.0210 (2) | |
H24 | 0.4050 | 0.5869 | −0.0966 | 0.025* | |
C25 | 0.39352 (19) | 0.74164 (11) | −0.01906 (8) | 0.0219 (2) | |
H25 | 0.3544 | 0.7823 | −0.0564 | 0.026* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr1 | 0.01633 (5) | 0.01467 (5) | 0.01249 (5) | 0.00548 (3) | 0.00343 (3) | 0.00248 (3) |
O1 | 0.0245 (4) | 0.0243 (4) | 0.0169 (4) | 0.0106 (3) | 0.0082 (3) | 0.0063 (3) |
O1S | 0.0376 (6) | 0.0235 (5) | 0.0527 (7) | 0.0066 (4) | −0.0001 (5) | 0.0107 (5) |
O2 | 0.0284 (5) | 0.0283 (5) | 0.0301 (5) | 0.0189 (4) | 0.0160 (4) | 0.0121 (4) |
O2S | 0.0322 (5) | 0.0231 (4) | 0.0361 (6) | 0.0056 (4) | 0.0094 (4) | 0.0017 (4) |
O3 | 0.0228 (4) | 0.0325 (5) | 0.0173 (4) | 0.0163 (4) | 0.0084 (3) | 0.0051 (3) |
O3S | 0.0422 (6) | 0.0250 (4) | 0.0216 (4) | 0.0089 (4) | 0.0092 (4) | 0.0047 (4) |
O4 | 0.0241 (4) | 0.0359 (5) | 0.0166 (4) | 0.0170 (4) | 0.0044 (3) | 0.0064 (4) |
O5 | 0.0348 (5) | 0.0209 (4) | 0.0234 (4) | 0.0091 (4) | 0.0067 (4) | −0.0013 (3) |
O6 | 0.0335 (5) | 0.0170 (4) | 0.0525 (7) | 0.0115 (4) | 0.0117 (5) | 0.0005 (4) |
O7 | 0.0374 (5) | 0.0247 (4) | 0.0145 (4) | 0.0094 (4) | 0.0032 (4) | 0.0007 (3) |
O8 | 0.0299 (4) | 0.0158 (3) | 0.0140 (4) | 0.0086 (3) | 0.0045 (3) | 0.0034 (3) |
O9 | 0.0231 (4) | 0.0208 (4) | 0.0391 (6) | 0.0056 (3) | 0.0104 (4) | 0.0061 (4) |
O10 | 0.0259 (5) | 0.0239 (4) | 0.0394 (6) | 0.0081 (4) | 0.0151 (4) | 0.0142 (4) |
O11 | 0.0192 (4) | 0.0287 (4) | 0.0166 (4) | 0.0045 (3) | 0.0044 (3) | 0.0068 (3) |
N1 | 0.0154 (4) | 0.0165 (4) | 0.0146 (4) | 0.0063 (3) | 0.0052 (3) | 0.0041 (3) |
N2 | 0.0165 (4) | 0.0139 (4) | 0.0190 (4) | 0.0037 (3) | 0.0046 (3) | 0.0042 (3) |
N3 | 0.0164 (4) | 0.0190 (4) | 0.0237 (5) | 0.0078 (3) | 0.0060 (4) | 0.0037 (4) |
N4 | 0.0271 (5) | 0.0142 (4) | 0.0248 (5) | 0.0060 (4) | 0.0094 (4) | 0.0015 (4) |
C1 | 0.0178 (5) | 0.0163 (4) | 0.0199 (5) | 0.0060 (4) | 0.0092 (4) | 0.0057 (4) |
C2 | 0.0150 (4) | 0.0165 (4) | 0.0169 (5) | 0.0057 (4) | 0.0056 (4) | 0.0052 (4) |
C3 | 0.0174 (5) | 0.0254 (5) | 0.0199 (5) | 0.0109 (4) | 0.0033 (4) | 0.0060 (4) |
C4 | 0.0193 (5) | 0.0277 (6) | 0.0164 (5) | 0.0087 (4) | 0.0015 (4) | 0.0054 (4) |
C5 | 0.0200 (5) | 0.0211 (5) | 0.0132 (4) | 0.0068 (4) | 0.0047 (4) | 0.0039 (4) |
C6 | 0.0150 (4) | 0.0157 (4) | 0.0153 (4) | 0.0057 (3) | 0.0049 (4) | 0.0036 (3) |
C7 | 0.0166 (4) | 0.0180 (4) | 0.0164 (5) | 0.0076 (4) | 0.0063 (4) | 0.0041 (4) |
C8 | 0.0211 (5) | 0.0146 (5) | 0.0298 (6) | 0.0039 (4) | 0.0087 (5) | 0.0014 (4) |
C9 | 0.0168 (5) | 0.0152 (4) | 0.0268 (6) | 0.0042 (4) | 0.0058 (4) | 0.0065 (4) |
C10 | 0.0225 (6) | 0.0202 (5) | 0.0371 (7) | 0.0072 (4) | 0.0058 (5) | 0.0139 (5) |
C11 | 0.0229 (6) | 0.0283 (6) | 0.0305 (6) | 0.0059 (5) | 0.0023 (5) | 0.0181 (5) |
C12 | 0.0200 (5) | 0.0251 (5) | 0.0199 (5) | 0.0026 (4) | 0.0012 (4) | 0.0101 (4) |
C13 | 0.0156 (4) | 0.0164 (4) | 0.0171 (5) | 0.0023 (4) | 0.0030 (4) | 0.0059 (4) |
C14 | 0.0185 (5) | 0.0159 (4) | 0.0155 (5) | 0.0025 (4) | 0.0042 (4) | 0.0039 (4) |
C15 | 0.0148 (4) | 0.0139 (4) | 0.0187 (5) | 0.0046 (3) | 0.0039 (4) | 0.0009 (4) |
C16 | 0.0189 (5) | 0.0228 (5) | 0.0186 (5) | 0.0092 (4) | 0.0040 (4) | 0.0015 (4) |
C17 | 0.0190 (5) | 0.0244 (5) | 0.0197 (5) | 0.0093 (4) | 0.0033 (4) | 0.0036 (4) |
C19 | 0.0182 (5) | 0.0196 (5) | 0.0208 (5) | 0.0069 (4) | 0.0072 (4) | 0.0018 (4) |
C20 | 0.0163 (5) | 0.0194 (5) | 0.0181 (5) | 0.0061 (4) | 0.0035 (4) | 0.0003 (4) |
C21 | 0.0548 (9) | 0.0175 (5) | 0.0239 (6) | 0.0117 (6) | 0.0153 (6) | 0.0021 (5) |
C22 | 0.0587 (10) | 0.0180 (5) | 0.0205 (6) | 0.0130 (6) | 0.0145 (6) | 0.0045 (4) |
C23 | 0.0253 (5) | 0.0131 (4) | 0.0227 (5) | 0.0045 (4) | 0.0098 (4) | 0.0018 (4) |
C24 | 0.0220 (5) | 0.0163 (5) | 0.0227 (5) | 0.0053 (4) | 0.0048 (4) | 0.0008 (4) |
C25 | 0.0228 (5) | 0.0166 (5) | 0.0256 (6) | 0.0064 (4) | 0.0055 (4) | 0.0030 (4) |
Sr1—O8 | 2.6199 (9) | N4—H4C | 0.9500 |
Sr1—O9 | 2.6223 (10) | C1—C2 | 1.5153 (16) |
Sr1—O10 | 2.6239 (10) | C2—C3 | 1.3907 (16) |
Sr1—O11 | 2.6580 (9) | C3—C4 | 1.3870 (17) |
Sr1—O5 | 2.6633 (10) | C3—H3 | 0.9300 |
Sr1—O1 | 2.6858 (9) | C4—C5 | 1.3888 (17) |
Sr1—O4 | 2.6970 (9) | C4—H4 | 0.9300 |
Sr1—N2 | 2.7299 (10) | C5—C6 | 1.3920 (16) |
Sr1—N1 | 2.7504 (10) | C5—H5 | 0.9300 |
O1—C1 | 1.2499 (15) | C6—C7 | 1.5143 (15) |
O1S—H1A | 0.9500 | C8—C9 | 1.5230 (18) |
O1S—H1B | 0.9352 | C9—C10 | 1.3911 (18) |
O2—C1 | 1.2591 (14) | C10—C11 | 1.385 (2) |
O2S—H2B | 0.9500 | C10—H10 | 0.9300 |
O2S—H2A | 0.9499 | C11—C12 | 1.3874 (19) |
O3—C7 | 1.2821 (14) | C11—H11 | 0.9300 |
O3S—H3A | 0.9501 | C12—C13 | 1.3952 (16) |
O3S—H3B | 0.9500 | C12—H12 | 0.9300 |
O4—C7 | 1.2307 (15) | C13—C14 | 1.5105 (16) |
O5—C8 | 1.2433 (17) | C15—C16 | 1.3988 (17) |
O6—C8 | 1.2643 (15) | C15—C20 | 1.4012 (16) |
O7—C14 | 1.2391 (14) | C15—C15i | 1.484 (2) |
O8—C14 | 1.2725 (14) | C16—C17 | 1.3807 (16) |
O9—H9A | 0.9500 | C16—H16 | 0.9300 |
O9—H9B | 0.9501 | C17—H17 | 0.9300 |
O10—H10B | 0.9500 | C19—C20 | 1.3816 (16) |
O10—H10A | 0.9501 | C19—H19 | 0.9300 |
O11—H11B | 0.9501 | C20—H20 | 0.9300 |
O11—H11A | 0.9500 | C21—C22 | 1.3835 (19) |
N1—C2 | 1.3358 (14) | C21—H21 | 0.9300 |
N1—C6 | 1.3390 (14) | C22—C23 | 1.3973 (18) |
N2—C13 | 1.3386 (15) | C22—H22 | 0.9300 |
N2—C9 | 1.3391 (15) | C23—C24 | 1.3910 (18) |
N3—C19 | 1.3353 (16) | C23—C23ii | 1.493 (2) |
N3—C17 | 1.3401 (16) | C24—C25 | 1.3827 (17) |
N3—H3C | 0.9500 | C24—H24 | 0.9300 |
N4—C21 | 1.3327 (19) | C25—H25 | 0.9300 |
N4—C25 | 1.3382 (17) | ||
O8—Sr1—O9 | 87.77 (3) | N1—C2—C1 | 116.49 (10) |
O8—Sr1—O10 | 77.70 (3) | C3—C2—C1 | 120.87 (10) |
O9—Sr1—O10 | 143.16 (3) | C4—C3—C2 | 119.01 (10) |
O8—Sr1—O11 | 87.84 (3) | C4—C3—H3 | 120.5 |
O9—Sr1—O11 | 143.04 (3) | C2—C3—H3 | 120.5 |
O10—Sr1—O11 | 70.77 (3) | C3—C4—C5 | 118.61 (11) |
O8—Sr1—O5 | 117.81 (3) | C3—C4—H4 | 120.7 |
O9—Sr1—O5 | 69.08 (3) | C5—C4—H4 | 120.7 |
O10—Sr1—O5 | 147.32 (3) | C4—C5—C6 | 118.60 (10) |
O11—Sr1—O5 | 80.80 (3) | C4—C5—H5 | 120.7 |
O8—Sr1—O1 | 70.16 (3) | C6—C5—H5 | 120.7 |
O9—Sr1—O1 | 68.30 (3) | N1—C6—C5 | 122.84 (10) |
O10—Sr1—O1 | 74.93 (3) | N1—C6—C7 | 114.85 (10) |
O11—Sr1—O1 | 142.46 (3) | C5—C6—C7 | 122.31 (10) |
O5—Sr1—O1 | 136.17 (3) | O4—C7—O3 | 125.13 (11) |
O8—Sr1—O4 | 160.45 (3) | O4—C7—C6 | 119.40 (10) |
O9—Sr1—O4 | 111.64 (3) | O3—C7—C6 | 115.48 (10) |
O10—Sr1—O4 | 87.33 (3) | O5—C8—O6 | 126.75 (13) |
O11—Sr1—O4 | 75.27 (3) | O5—C8—C9 | 117.22 (10) |
O5—Sr1—O4 | 69.72 (3) | O6—C8—C9 | 116.02 (12) |
O1—Sr1—O4 | 118.22 (3) | N2—C9—C10 | 122.18 (12) |
O8—Sr1—N2 | 59.48 (3) | N2—C9—C8 | 115.40 (11) |
O9—Sr1—N2 | 77.25 (3) | C10—C9—C8 | 122.43 (11) |
O10—Sr1—N2 | 120.88 (3) | C11—C10—C9 | 119.02 (12) |
O11—Sr1—N2 | 69.00 (3) | C11—C10—H10 | 120.5 |
O5—Sr1—N2 | 59.38 (3) | C9—C10—H10 | 120.5 |
O1—Sr1—N2 | 119.01 (3) | C10—C11—C12 | 119.34 (12) |
O4—Sr1—N2 | 120.81 (3) | C10—C11—H11 | 120.3 |
O8—Sr1—N1 | 127.75 (3) | C12—C11—H11 | 120.3 |
O9—Sr1—N1 | 85.89 (3) | C11—C12—C13 | 117.86 (12) |
O10—Sr1—N1 | 77.18 (3) | C11—C12—H12 | 121.1 |
O11—Sr1—N1 | 124.65 (3) | C13—C12—H12 | 121.1 |
O5—Sr1—N1 | 107.88 (3) | N2—C13—C12 | 123.13 (11) |
O1—Sr1—N1 | 59.37 (3) | N2—C13—C14 | 115.44 (10) |
O4—Sr1—N1 | 59.06 (3) | C12—C13—C14 | 121.43 (11) |
N2—Sr1—N1 | 161.65 (3) | O7—C14—O8 | 124.69 (11) |
C1—O1—Sr1 | 125.70 (7) | O7—C14—C13 | 118.75 (10) |
H1A—O1S—H1B | 108.4 | O8—C14—C13 | 116.55 (10) |
H2B—O2S—H2A | 100.3 | C16—C15—C20 | 118.14 (10) |
H3A—O3S—H3B | 102.8 | C16—C15—C15i | 120.77 (13) |
C7—O4—Sr1 | 124.53 (8) | C20—C15—C15i | 121.09 (13) |
C8—O5—Sr1 | 124.51 (8) | C17—C16—C15 | 119.27 (11) |
C14—O8—Sr1 | 126.81 (7) | C17—C16—H16 | 120.4 |
Sr1—O9—H9A | 122.7 | C15—C16—H16 | 120.4 |
Sr1—O9—H9B | 131.0 | N3—C17—C16 | 121.18 (11) |
H9A—O9—H9B | 104.4 | N3—C17—H17 | 119.4 |
Sr1—O10—H10B | 128.6 | C16—C17—H17 | 119.4 |
Sr1—O10—H10A | 113.2 | N3—C19—C20 | 120.96 (11) |
H10B—O10—H10A | 106.2 | N3—C19—H19 | 119.5 |
Sr1—O11—H11B | 112.5 | C20—C19—H19 | 119.5 |
Sr1—O11—H11A | 117.0 | C19—C20—C15 | 119.50 (11) |
H11B—O11—H11A | 108.8 | C19—C20—H20 | 120.2 |
C2—N1—C6 | 118.24 (10) | C15—C20—H20 | 120.2 |
C2—N1—Sr1 | 120.39 (7) | N4—C21—C22 | 121.02 (13) |
C6—N1—Sr1 | 120.81 (7) | N4—C21—H21 | 119.5 |
C13—N2—C9 | 118.47 (10) | C22—C21—H21 | 119.5 |
C13—N2—Sr1 | 120.70 (7) | C21—C22—C23 | 119.67 (13) |
C9—N2—Sr1 | 120.37 (8) | C21—C22—H22 | 120.2 |
C19—N3—C17 | 120.93 (10) | C23—C22—H22 | 120.2 |
C19—N3—H3C | 122.7 | C24—C23—C22 | 117.74 (11) |
C17—N3—H3C | 116.2 | C24—C23—C23ii | 121.00 (14) |
C21—N4—C25 | 120.82 (11) | C22—C23—C23ii | 121.26 (15) |
C21—N4—H4C | 119.5 | C25—C24—C23 | 119.94 (12) |
C25—N4—H4C | 119.6 | C25—C24—H24 | 120.0 |
O1—C1—O2 | 125.84 (11) | C23—C24—H24 | 120.0 |
O1—C1—C2 | 117.22 (10) | N4—C25—C24 | 120.81 (12) |
O2—C1—C2 | 116.93 (11) | N4—C25—H25 | 119.6 |
N1—C2—C3 | 122.62 (10) | C24—C25—H25 | 119.6 |
O8—Sr1—O1—C1 | −163.64 (10) | C6—N1—C2—C3 | −2.12 (17) |
O9—Sr1—O1—C1 | 100.68 (10) | Sr1—N1—C2—C3 | 169.43 (9) |
O10—Sr1—O1—C1 | −81.53 (10) | C6—N1—C2—C1 | 179.50 (10) |
O11—Sr1—O1—C1 | −106.00 (10) | Sr1—N1—C2—C1 | −8.94 (13) |
O5—Sr1—O1—C1 | 86.46 (10) | O1—C1—C2—N1 | 10.68 (16) |
O4—Sr1—O1—C1 | −3.02 (11) | O2—C1—C2—N1 | −170.11 (11) |
N2—Sr1—O1—C1 | 161.19 (9) | O1—C1—C2—C3 | −167.72 (11) |
N1—Sr1—O1—C1 | 2.29 (9) | O2—C1—C2—C3 | 11.49 (17) |
O8—Sr1—O4—C7 | 125.26 (11) | N1—C2—C3—C4 | −0.27 (19) |
O9—Sr1—O4—C7 | −62.04 (11) | C1—C2—C3—C4 | 178.03 (11) |
O10—Sr1—O4—C7 | 85.47 (11) | C2—C3—C4—C5 | 1.79 (19) |
O11—Sr1—O4—C7 | 156.28 (11) | C3—C4—C5—C6 | −0.94 (19) |
O5—Sr1—O4—C7 | −118.26 (11) | C2—N1—C6—C5 | 3.04 (17) |
O1—Sr1—O4—C7 | 14.16 (12) | Sr1—N1—C6—C5 | −168.47 (9) |
N2—Sr1—O4—C7 | −149.76 (10) | C2—N1—C6—C7 | −177.30 (10) |
N1—Sr1—O4—C7 | 8.83 (10) | Sr1—N1—C6—C7 | 11.18 (13) |
O8—Sr1—O5—C8 | 28.13 (12) | C4—C5—C6—N1 | −1.53 (18) |
O9—Sr1—O5—C8 | 103.72 (11) | C4—C5—C6—C7 | 178.85 (11) |
O10—Sr1—O5—C8 | −83.98 (12) | Sr1—O4—C7—O3 | 172.81 (9) |
O11—Sr1—O5—C8 | −54.48 (11) | Sr1—O4—C7—C6 | −7.15 (16) |
O1—Sr1—O5—C8 | 117.86 (10) | N1—C6—C7—O4 | −2.99 (16) |
O4—Sr1—O5—C8 | −132.08 (11) | C5—C6—C7—O4 | 176.66 (12) |
N2—Sr1—O5—C8 | 16.49 (10) | N1—C6—C7—O3 | 177.05 (10) |
N1—Sr1—O5—C8 | −178.05 (10) | C5—C6—C7—O3 | −3.29 (17) |
O9—Sr1—O8—C14 | −84.81 (10) | Sr1—O5—C8—O6 | 160.40 (11) |
O10—Sr1—O8—C14 | 129.27 (10) | Sr1—O5—C8—C9 | −19.52 (16) |
O11—Sr1—O8—C14 | 58.49 (10) | C13—N2—C9—C10 | −0.18 (18) |
O5—Sr1—O8—C14 | −19.93 (11) | Sr1—N2—C9—C10 | −172.45 (9) |
O1—Sr1—O8—C14 | −152.51 (10) | C13—N2—C9—C8 | 179.89 (10) |
O4—Sr1—O8—C14 | 88.40 (13) | Sr1—N2—C9—C8 | 7.62 (13) |
N2—Sr1—O8—C14 | −8.31 (9) | O5—C8—C9—N2 | 7.03 (17) |
N1—Sr1—O8—C14 | −167.86 (9) | O6—C8—C9—N2 | −172.89 (11) |
O8—Sr1—N1—C2 | 20.85 (10) | O5—C8—C9—C10 | −172.90 (12) |
O9—Sr1—N1—C2 | −63.12 (9) | O6—C8—C9—C10 | 7.17 (18) |
O10—Sr1—N1—C2 | 83.95 (9) | N2—C9—C10—C11 | 0.7 (2) |
O11—Sr1—N1—C2 | 139.34 (8) | C8—C9—C10—C11 | −179.34 (12) |
O5—Sr1—N1—C2 | −129.58 (8) | C9—C10—C11—C12 | −0.3 (2) |
O1—Sr1—N1—C2 | 4.04 (8) | C10—C11—C12—C13 | −0.60 (19) |
O4—Sr1—N1—C2 | 178.58 (10) | C9—N2—C13—C12 | −0.81 (17) |
N2—Sr1—N1—C2 | −86.25 (12) | Sr1—N2—C13—C12 | 171.43 (9) |
O8—Sr1—N1—C6 | −167.81 (8) | C9—N2—C13—C14 | 178.74 (10) |
O9—Sr1—N1—C6 | 108.22 (9) | Sr1—N2—C13—C14 | −9.02 (13) |
O10—Sr1—N1—C6 | −104.72 (9) | C11—C12—C13—N2 | 1.20 (18) |
O11—Sr1—N1—C6 | −49.32 (9) | C11—C12—C13—C14 | −178.32 (11) |
O5—Sr1—N1—C6 | 41.75 (9) | Sr1—O8—C14—O7 | −173.87 (9) |
O1—Sr1—N1—C6 | 175.37 (10) | Sr1—O8—C14—C13 | 7.26 (15) |
O4—Sr1—N1—C6 | −10.08 (8) | N2—C13—C14—O7 | −177.24 (11) |
N2—Sr1—N1—C6 | 85.09 (12) | C12—C13—C14—O7 | 2.32 (18) |
O8—Sr1—N2—C13 | 8.61 (8) | N2—C13—C14—O8 | 1.70 (16) |
O9—Sr1—N2—C13 | 103.60 (9) | C12—C13—C14—O8 | −178.75 (11) |
O10—Sr1—N2—C13 | −41.56 (9) | C20—C15—C16—C17 | −1.47 (18) |
O11—Sr1—N2—C13 | −91.73 (9) | C15i—C15—C16—C17 | 178.44 (14) |
O5—Sr1—N2—C13 | 176.66 (10) | C19—N3—C17—C16 | −0.5 (2) |
O1—Sr1—N2—C13 | 47.58 (9) | C15—C16—C17—N3 | 1.3 (2) |
O4—Sr1—N2—C13 | −148.63 (8) | C17—N3—C19—C20 | −0.18 (19) |
N1—Sr1—N2—C13 | 127.28 (10) | N3—C19—C20—C15 | −0.01 (19) |
O8—Sr1—N2—C9 | −179.30 (10) | C16—C15—C20—C19 | 0.83 (18) |
O9—Sr1—N2—C9 | −84.30 (9) | C15i—C15—C20—C19 | −179.07 (13) |
O10—Sr1—N2—C9 | 130.54 (8) | C25—N4—C21—C22 | −0.8 (2) |
O11—Sr1—N2—C9 | 80.37 (9) | N4—C21—C22—C23 | 0.5 (3) |
O5—Sr1—N2—C9 | −11.25 (8) | C21—C22—C23—C24 | 0.0 (2) |
O1—Sr1—N2—C9 | −140.32 (8) | C21—C22—C23—C23ii | 179.49 (17) |
O4—Sr1—N2—C9 | 23.47 (10) | C22—C23—C24—C25 | −0.2 (2) |
N1—Sr1—N2—C9 | −60.62 (14) | C23ii—C23—C24—C25 | −179.68 (14) |
Sr1—O1—C1—O2 | 173.40 (9) | C21—N4—C25—C24 | 0.6 (2) |
Sr1—O1—C1—C2 | −7.47 (15) | C23—C24—C25—N4 | −0.1 (2) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+1, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1S—H1A···O3Siii | 0.95 | 1.90 | 2.8462 (17) | 175 |
O1S—H1B···O6 | 0.94 | 1.81 | 2.7370 (16) | 173 |
O2S—H2B···O6 | 0.95 | 1.79 | 2.7358 (16) | 172 |
O2S—H2A···O3Siv | 0.95 | 1.83 | 2.7800 (15) | 178 |
O3S—H3A···O3v | 0.95 | 1.79 | 2.7216 (14) | 166 |
O3S—H3B···O2 | 0.95 | 1.75 | 2.7016 (15) | 175 |
O9—H9B···O2Svi | 0.95 | 1.85 | 2.8043 (15) | 177 |
O10—H10B···O1Svii | 0.95 | 1.85 | 2.8008 (15) | 174 |
O10—H10A···O2viii | 0.95 | 1.84 | 2.7864 (14) | 174 |
O11—H11B···O7ix | 0.95 | 1.74 | 2.6773 (13) | 171 |
O11—H11A···O1viii | 0.95 | 1.91 | 2.8013 (13) | 156 |
O11—H11A···O2viii | 0.95 | 2.63 | 3.4752 (14) | 148 |
N3—H3C···O3vi | 0.95 | 1.60 | 2.5500 (13) | 175 |
N4—H4C···O8iii | 0.95 | 1.67 | 2.6081 (13) | 171 |
N4—H4C···O7iii | 0.95 | 2.57 | 3.1285 (15) | 118 |
C16—H16···O5i | 0.93 | 2.31 | 3.2097 (16) | 162 |
C19—H19···O9 | 0.93 | 2.49 | 3.2130 (17) | 135 |
C20—H20···O5 | 0.93 | 2.51 | 3.4087 (16) | 162 |
C21—H21···O1iii | 0.93 | 2.58 | 3.2867 (18) | 133 |
C22—H22···O2Svi | 0.93 | 2.57 | 3.4867 (19) | 167 |
C24—H24···O2Sx | 0.93 | 2.39 | 3.2888 (18) | 164 |
C25—H25···O7iii | 0.93 | 2.37 | 3.0280 (17) | 127 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (iii) x, y+1, z; (iv) x−1, y+1, z; (v) −x+1, −y, −z+1; (vi) x+1, y, z; (vii) x, y−1, z; (viii) x−1, y, z; (ix) −x, −y, −z; (x) −x, −y+1, −z. |
Experimental details
Crystal data | |
Chemical formula | (C10H10N2)[Sr(C7H3NO4)2(H2O)3]·3H2O |
Mr | 684.12 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 296 |
a, b, c (Å) | 6.9994 (1), 11.6876 (2), 17.9748 (3) |
α, β, γ (°) | 104.120 (1), 100.975 (1), 95.901 (1) |
V (Å3) | 1382.63 (4) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 2.03 |
Crystal size (mm) | 0.49 × 0.26 × 0.16 |
Data collection | |
Diffractometer | Bruker SMART 1000 diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 1998) |
Tmin, Tmax | 0.436, 0.737 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 32412, 11270, 10117 |
Rint | 0.018 |
(sin θ/λ)max (Å−1) | 0.828 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.027, 0.074, 1.07 |
No. of reflections | 11270 |
No. of parameters | 388 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.55, −0.46 |
Computer programs: SMART (Bruker, 1998), SMART, SAINT (Bruker, 1998), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2005), SHELXTL.
Sr1—O8 | 2.6199 (9) | Sr1—O1 | 2.6858 (9) |
Sr1—O9 | 2.6223 (10) | Sr1—O4 | 2.6970 (9) |
Sr1—O10 | 2.6239 (10) | Sr1—N2 | 2.7299 (10) |
Sr1—O11 | 2.6580 (9) | Sr1—N1 | 2.7504 (10) |
Sr1—O5 | 2.6633 (10) | ||
O8—Sr1—O10 | 77.70 (3) | O1—Sr1—N2 | 119.01 (3) |
O8—Sr1—O11 | 87.84 (3) | O4—Sr1—N2 | 120.81 (3) |
O10—Sr1—O11 | 70.77 (3) | O9—Sr1—N1 | 85.89 (3) |
O9—Sr1—O5 | 69.08 (3) | O5—Sr1—N1 | 107.88 (3) |
O1—Sr1—O4 | 118.22 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1S—H1A···O3Si | 0.95 | 1.90 | 2.8462 (17) | 175.3 |
O1S—H1B···O6 | 0.94 | 1.81 | 2.7370 (16) | 173.0 |
O2S—H2B···O6 | 0.95 | 1.79 | 2.7358 (16) | 171.9 |
O2S—H2A···O3Sii | 0.95 | 1.83 | 2.7800 (15) | 178.0 |
O3S—H3A···O3iii | 0.95 | 1.79 | 2.7216 (14) | 166.3 |
O3S—H3B···O2 | 0.95 | 1.75 | 2.7016 (15) | 174.6 |
O9—H9B···O2Siv | 0.95 | 1.85 | 2.8043 (15) | 177.2 |
O10—H10B···O1Sv | 0.95 | 1.85 | 2.8008 (15) | 174.2 |
O10—H10A···O2vi | 0.95 | 1.84 | 2.7864 (14) | 173.5 |
O11—H11B···O7vii | 0.95 | 1.74 | 2.6773 (13) | 170.8 |
O11—H11A···O1vi | 0.95 | 1.91 | 2.8013 (13) | 155.5 |
O11—H11A···O2vi | 0.95 | 2.63 | 3.4752 (14) | 147.9 |
N3—H3C···O3iv | 0.95 | 1.60 | 2.5500 (13) | 174.6 |
N4—H4C···O8i | 0.95 | 1.67 | 2.6081 (13) | 171.0 |
N4—H4C···O7i | 0.95 | 2.57 | 3.1285 (15) | 117.8 |
C16—H16···O5viii | 0.93 | 2.31 | 3.2097 (16) | 162 |
C19—H19···O9 | 0.93 | 2.49 | 3.2130 (17) | 135 |
C20—H20···O5 | 0.93 | 2.51 | 3.4087 (16) | 162 |
C21—H21···O1i | 0.93 | 2.58 | 3.2867 (18) | 133 |
C22—H22···O2Siv | 0.93 | 2.57 | 3.4867 (19) | 167 |
C24—H24···O2Six | 0.93 | 2.39 | 3.2888 (18) | 164 |
C25—H25···O7i | 0.93 | 2.37 | 3.0280 (17) | 127 |
Symmetry codes: (i) x, y+1, z; (ii) x−1, y+1, z; (iii) −x+1, −y, −z+1; (iv) x+1, y, z; (v) x, y−1, z; (vi) x−1, y, z; (vii) −x, −y, −z; (viii) −x+1, −y+1, −z+1; (ix) −x, −y+1, −z. |
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Intermolecular intractions, such as hydrogen bonding, π-π stacking, ion pairing and donor-acceptor intractions, are famous for making aggregates of molecules. One or more of these interactions may result in the formation of specific and spontaneous self-associations or self-associated compounds. Research has shown that hydrogen bonding plays a key role in the preparation of self-assembled compounds. There is a very close relationship between hydrogen bonding and the formation of proton transfer compounds (Aghabozorg, Attar, Ghadermazi et al., 2007; Aghabozorg, Attar, Ghasemikhah et al., 2007; Aghabozorg, Daneshvar et al., 2007).
Here, we report on the synthesis and crystal structure of the title compound, (I). Selected bond lengths and angles are given in Table 1. Compound (I) is composed of an anionic complex, [Sr(pydc)2(H2O)3]2–, a protonated 4,4'-bipyridine as a counter ion, (bipyH2)2+, and three uncoordinated water molecules (Fig. 1).
The SrII atom is nine-coordinated by two pyridine-2,6-dicarboxylate, (pydc)2–, groups, which act as a tridentate ligand through two O atom and one N atom, and three O atoms of coordinated waters molecules. The dihedral angle between the two (pydc)2– planes is 37.30 (6)°.
The sum of bond angles, N2—Sr1—O4, O4—Sr1—O1 and O1—Sr1—N2 is equal to 358.04° and indicates that SrII is located in the center of the O1O4N2 plane. The three O atoms, O8, O10 and O11, form a triangle and atoms, O5, O9 and N1, form another triangle around the SrII atom. Considering the angles between the atoms (Table 1), it is found that they are almost eclipsed. So a prism consisting of the five O atoms and one N atom and three caps on its faces is proposed. The coordination polyhedron can be descibed as a highly distorted tricapped trigonal prism.
An important feature of compound (I) is the presence of π-π and C—O···π stacking interactions. The π-π stacking between aromatic rings Cg1 [Cg1: N1/C2—C6] and Cg3 [Cg3: N3/C17—C19] with distances of 3.5723 (7) Å (x, y, z), Cg2 [Cg2: N2/C9—C13] and Cg4 [Cg4: N4/C21—C25] with distances of 3.5941 (8) Å (1 - x, 1 - y, -z), Cg1 and Cg1 with distances of 3.6836 (7) Å (1 - x, -y, 1 - z) and Cg3 and Cg3 with distances of 3.7494 (7) Å (2 - x, 1 - y, 1 - z) are observed (Fig. 2). The C—O···π distances are 3.5228 (12) Å (-x, -y, -z) (Fig. 3). Intermolecular O—H···O, N—H···O and C—H···O hydrogen bonds with D···A distances ranging from 2.5500 (15) Å to 3.4867 (19) Å (Table 2) seem to be effective in the stabilization of the crystal structure. This results in the formation of an interesting supramolecular structure (Fig. 4).