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1 Submitted to Cryst. Growth Des. Version 1 of August 22, 2007 Supporting Information Engineering Hydrogen-Bonded Molecular Crystals Built from 1,3,5-Substituted Derivatives of Benzene: 6,6',6''-(1,3,5-Phenylene)tris-1,3,5-triazine-2,4-diamines Fatima Helzy, Thierry Maris, and James D. Wuest* Département de Chimie, Université de Montréal, Montréal, Québec H3C 3J7, Canada COTETS 1. X-ray crystallographic data for crystals of tecton 3 grown from DMSO/chlorobenzene S2 2. X-ray crystallographic data for crystals of tecton 3 grown from DMSO/toluene S8 3. X-ray crystallographic data for crystals of tecton 4 grown from DMSO/toluene S15 4. References S22 S1
2 1. X-ray crystallographic data for crystals of tecton 3 grown from DMSO/chlorobenzene Table S1. Crystal data and structure refinement for 3 4 DMSO 2 H 2 O. H 2 H 2 H 2 H 2 S O 4 H O H 2 H 2 H 2 Identification code JIW358 Empirical formula C26 H49 15 O6 S4 Formula weight Temperature 226(2)K Wavelength Å Crystal system Orthorhombic Space group P Unit cell dimensions a = (5) Å = 90 b = (5) Å = 90 c = (10) Å = 90 Volume 4139(3) Å 3 Z 4 Density (calculated) Mg/m 3 Absorption coefficient mm -1 F(000) 1688 Crystal size 0.36 x 0.36 x 0.07 mm Theta range for data collection 3.23 to Index ranges -14 h 14, -15 k 15, -33 l 33 Reflections collected Independent reflections 8134 [Rint = ] Absorption correction Semi-empirical from equivalents Max. and min. transmission and Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 8134 / 0 / 497 Goodness-of-fit on F Final R indices [I>2sigma(I)] R 1 = , wr 2 = R indices (all data) R 1 = , wr 2 = Largest diff. peak and hole and e/å 3 S2
3 Figure S1. Thermal displacement ellipsoid plot of the structure of crystals of compound 3 4 DMSO 2 H 2 O grown from DMSO/chlorobenzene, showing the numbering scheme adopted. Ellipsoids are drawn at the 50% probability level. Hydrogen atoms are represented by a sphere of arbitrary size. S3
4 Figure S2. View along the a-axis of the structure of crystals of compound 3 4 DMSO 2 H 2 O grown from DMSO/chlorobenzene, showing a array of unit cells. Carbon atoms are shown in gray, hydrogen atoms in white, nitrogen atoms in blue, oxygen atoms in red, and sulfur atoms in yellow. S4
5 Table S2. Bond lengths [Å] and angles [ ] related to the hydrogen bonding in crystals of compound 3 4 DMSO 2 H 2 O grown from DMSO/chlorobenzene. D-H..A d(d-h) d(h..a) d(d..a) <DHA (12)-H(12A) O(300)# (6) (12)-H(12B) (15)# (6) (14)-H(14A) O(200)# (6) 163 (14)-H(14B) (11)# (5) (32)-H(32A) O(200)# (6) (32)-H(32B) (35)# (5) (34)-H(34A) O(300)# (6) (34)-H(34B) (31)# (5) (52)-H(52A) O(90)# (5) (52)-H(52B) O(100)# (5) (54)-H(54A) O(70)# (5) (54)-H(54B) O(80)# (5) 165 O(200)-H(201) O(80)# (5) 143(4) O(200)-H(202) (55) (5) 154(7) O(300)-H(301) O(100)# (5) 154(5) O(300)-H(302) (51)# (5) 130(6) Symmetry transformations used to generate equivalent atoms: #1 x-1/2,-y+3/2,-z+1 #2 x-1/2,-y+1/2,-z+1 #3 x+1/2,-y+1/2,-z+1 #4 x+1/2,-y-1/2,-z+1 #5 x-1/2,-y-1/2,-z+1 #6 -x+1/2,-y,z-1/2 #7 -x+1,y-1/2,-z+1/2 #8 x-1,y-1,z #9 -x,y-1/2,-z+1/2 #10 -x+1,y+1/2,-z+1/2 #11 x,y+1,z S5
6 A B Figure S3. A) View approximately along the a-axis of the structure of crystals of compound 3 4 DMSO 2 H 2 O grown from DMSO/chlorobenzene, showing a array of unit cells. Guest molecules are omitted for clarity. Atoms are represented by spheres of van der Waals radii. Molecules of tecton 3 engage in multiple hydrogen bonds to define layers that are colored red and blue in alternation. B) Representation of the resulting four-connected two-dimensional hydrogen-bonded network, viewed in the same direction. The centroid of each molecule of tecton 3 is shown as a red or blue sphere. Red or blue lines corresponding to intertectonic S6
7 hydrogen bonds connect each sphere to four adjacent spheres, thereby defining corrugated layers. S7
8 2. X-ray crystallographic data for crystals of tecton 3 grown from DMSO/toluene Table S3. Crystal data and structure refinement for crystals of compound 3 grown from DMSO/toluene. H 2 H 2 H 2 H 2 H O H 2 H 2 H 2 Identification code JIW498 Empirical formula C18 H25 15 O2 Formula weight Temperature 223(2)K Wavelength Å Crystal system Triclinic Space group P-1 Unit cell dimensions a = (5) Å = (4) b = (7) Å = (4) c = (9) Å = (3) Volume (18)Å 3 Z 2 Density (calculated) g/cm 3 (without missing solvent) Absorption coefficient mm -1 F(000) 508 Crystal size 0.40 x 0.30 x 0.30 mm Theta range for data collection 2.84 to Index ranges -13 h 13, -14 k 14, -19 l 19 Reflections collected Independent reflections 7419 [Rint = 0.034] Absorption correction Semi-empirical from equivalents Max. and min. transmission and Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 7419 / 0 / 316 Goodness-of-fit on F Final R indices [I>2sigma(I)] R 1 = , wr 2 = R indices (all data) R 1 = , wr 2 = Largest diff. peak and hole and e/å 3 S8
9 A crystal of the compound was attached to a glass fiber and transferred rapidly under a cold stream of 2 to a Bruker Smart CCD 2K system equipped with a low-temperature gas-stream cryostat for data collection at 223(2)K. The structure was solved by direct methods using SHELXS-97 and refined with SHELXL-97. The initial solution included a well-resolved molecule of tecton 3 without any complete included solvent molecule. Some peaks could be located, but no recognizable fragments belonging to included DMSO or toluene could be identified clearly. Only two water molecules engaged in hydrogen bonding with nitrogen atoms of diaminotriazinyl groups from the main molecule were identified. The final solution was obtained by using the BYPASS method of the PLATO program to calculate the contribution of the disordered solvent. The following parameters were obtained at the end of 25 cycles of convergence (the previous refinement, including a model of the solvent without structure, was discarded prior to the application of the procedure): an available volume of 907 Å 3 per cell was found, which could be occupied by 139 electrons, a value that is compatible with 1 DMSO and 2 toluene molecules (142 electrons). A discrete Fourier transformation (SQUEEZE) was then applied to generate a new Fo 2 hkl list bypassing the solvent contribution. The final model (consisting of the ordered part only, without the disordered solvent contribution) was refined against the new hkl data list. During the refinement, all non-hydrogen atoms were treated as anisotropic. Hydrogen atoms were placed in ideal positions and refined as riding atoms (C-H distance of 0.97 Å, -H distance of 0.87 Å, and O-H distance of 0.85 Å). A new SQUEEZE iteration gave no more electron contribution, indicating that the first iteration was already completed. The final structure is reported with only the two included water molecules identified. S9
10 Figure S4. Thermal displacement ellipsoid plot of the structure of crystals of compound 3 grown from DMSO/toluene, showing the numbering scheme adopted. Ellipsoids are drawn at the 50% probability level. Hydrogen atoms are represented by a sphere of arbitrary size. S10
11 Figure S5. View along the c-axis of the structure of crystals of tecton 3 grown from DMSO/toluene, showing a array of unit cells. Carbon atoms are shown in gray, hydrogen atoms in white, nitrogen atoms in blue, and oxygen atoms in red. S11
12 Table S4. Bond lengths [Å] and angles [ ] related to the hydrogen bonding in crystals of compound 3 grown from DMSO/toluene. D-H..A d(d-h) d(h..a) d(d..a) <DHA (4)-H(4A) O(11)# (3) (4)-H(4B) (1)# (2) (5)-H(5A) (2)# (3) (5)-H(5B) O(11) (3) (9)-H(9D) (12)# (4) (14)-H(14A) (12)# (3) (14)-H(14B) O(10)# (3) (15)-H(15A) O(10)# (3) (15)-H(15B) (13)# (3) O(10)-H(101) (15)# (3) O(10)-H(102) (14)# (3) O(11)-H(111) (5) (3) O(11)-H(111) (4)# (3) Symmetry transformations used to generate equivalent atoms: #1 -x+2,-y+2,-z #2 -x+1,-y+2,-z #3 x+1,y-1,z #4 -x,-y+2,-z+1 #5 x-1,y,z #6 -x+1,-y+2,-z+1 #7 x+1,y,z Figure S6. View of the structure of crystals of tecton 3 grown from DMSO/toluene. A central molecule of tecton 3 is shown in red, four neighboring molecules that each engage in two hydrogen bonds with the central molecule are drawn in dark blue, and two other neighbors that form single hydrogen bonds with the central molecule appear in pale blue. Hydrogen bonds are represented by broken lines. S12
13 A B Figure S7. A) Representation of the structure of crystals of compound 3 grown from DMSO/toluene, showing a array of unit cells viewed approximately along the a-axis. Guest molecules are omitted for clarity. Atoms are represented by spheres of van der Waals radii. Molecules of tecton 3 engage in multiple hydrogen bonds to define layers, which are colored red and blue in alternation. B) Representation of the resulting six-connected three-dimensional hydrogen-bonded network, viewed as in Figure S7A. The centroid of each molecule of tecton 3 is shown as a red or blue sphere. Red or blue lines corresponding to intertectonic hydrogen bonds connect each S13
14 sphere to four adjacent spheres, thereby defining corrugated layers. Lines that are half red and half blue represent single intertectonic hydrogen bonds that connect spheres in adjacent layers, creating a three-dimensional network. S14
15 3. X-ray crystallographic data for crystals of tecton 4 grown from DMSO/toluene Table S5. Crystal data and structure refinement for 4 4 DMSO 3 H 2 O. H 2 H 2 H 2 H 2 S O 4 H O H 3 H 2 H 2 Identification code JIW309 Empirical formula C29 H57 15 O7 S4 Formula weight Temperature 295(2)K Wavelength Å Crystal system Monoclinic Space group P2 1 Unit cell dimensions a = (2) Å = 90 b = (3) Å = (1) c = (2) Å = 90 Volume (7)Å 3 Z 2 Density (calculated) g/cm 3 Absorption coefficient mm -1 F(000) 912 Crystal size 0.60 x 0.50 x 0.15 mm Theta range for data collection 3.11 to Index ranges -14 h 14, -16 k 16, -18l 18 Reflections collected Independent reflections 4647 [Rint = 0.057] Absorption correction Semi-empirical from equivalents Max. and min. transmission and Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 4647 / 1 / 499 Goodness-of-fit on F Final R indices [I>2sigma(I)] R 1 = , wr 2 = R indices (all data) R 1 = , wr 2 = Absolute structure parameter 0.084(19) Largest diff. peak and hole and e/å 3 S15
16 Figure S8. Thermal displacement ellipsoid plot of the structure of crystals of compound 4 4 DMSO 3 H 2 O grown from DMSO/toluene, showing the numbering scheme adopted. Ellipsoids are drawn at the 50% S16
17 probability level, and hydrogen atoms are represented by a sphere of arbitrary size. Figure S9. View along the a-axis of the structure of crystals of compound 4 4 DMSO 3 H 2 O grown from DMSO/toluene. Carbon atoms are shown in gray, hydrogen atoms in white, nitrogen atoms in blue, oxygen atoms in red, and sulfur atoms in yellow. S17
18 A B Figure S10. A) Partial view of the structure of crystals of compound 4 4 DMSO 3 H 2 O grown from DMSO/toluene, showing a central molecule in red and four neighbors linked by hydrogen bonds. B) View of a single corrugated layer defined by the hydrogen bonding shown in Figure S10A. In both views, carbon atoms are shown in gray, hydrogen atoms in white, and nitrogen atoms in blue. S18
19 A B Figure S11. A) Representation of the structure of crystals of compound 4 4 DMSO 3 H 2 O grown from DMSO/toluene, showing a array of unit cells viewed approximately along the a-axis. Guest molecules are omitted for clarity. Atoms are represented by spheres of van der Waals radii. Molecules of tecton 4 engage in multiple hydrogen bonds to define layers, which are colored red and blue in S19
20 alternation. B) Representation showing the resulting four-connected two-dimensional hydrogen-bonded network, viewed as in Figure S11A. The centroid of each molecule of tecton 4 is shown as a red or blue sphere. Red or blue lines corresponding to intertectonic hydrogen bonds connect each sphere to four adjacent spheres, thereby defining corrugated layers. S20
21 Table S6. Bond lengths [Å] and angles [ ] related to the hydrogen bonding in crystals of compound 4 4 DMSO 3 H 2 O grown from DMSO/toluene. D-H..A d(d-h) d(h..a) d(d..a) <DHA (4)-H(4A) (13)# (3) (4)-H(4B) O(1)# (4) (5)-H(5A) O(2)# (4) (5)-H(5B) (11)# (3) (9)-H(9A) O(50)# (4) (10)-H(10C) O(40)# (5) (10)-H(10D) O(30)# (5) (14)-H(14A) (3)# (4) (14)-H(14B) O(2)# (4) (15)-H(15C) O(1)# (4) (15)-H(15D) (1)# (3) O(1)-H(1A) (6)# (3) O(1)-H(1B) O(3)# (4) O(2)-H(2A) O(3) (5) O(2)-H(2B) (8) (3) O(3)-H(3A) O(60)# (8) O(3)-H(3B) (2)# (4) Symmetry transformations used to generate equivalent atoms: #1 -x,y+1/2,-z+1 #2 x-1,y+1,z #3 -x+1,y+1/2,-z+1 #4 x,y,z+1 #5 -x+1,y+1/2,-z+2 #6 -x+1,y-1/2,-z+1 #7 x-1,y,z #8 -x,y-1/2,-z+1 #9 -x+2,y-1/2,-z+1 S21
22 REFERECES 1 SMART (2003). Version Bruker Molecular Analysis Research Tools. Bruker AXS Inc., Madison, WI SAIT (2004). Release Integration Software for Single-Crystal Data. Bruker AXS Inc., Madison, WI Sheldrick, G. M. SHELXS-97, Program for the Solution of Crystal Structures and SHELXL-97, Program for the Refinement of Crystal Structures, Universität Göttingen: Germany, Burla, M. C.; Caliandro, R.; Camalli, M.; Carrozzini, B.; Cascarano, G. L.; De Caro, L.; Giacovazzo, C.; Polidori, G.; Spagna, R. SIR2004: an improved tool for crystal structure determination and refinement. J. Appl. Cryst. 2005, 38, Sheldrick, G. M. (2004). SADABS/TWIABS, Bruker Area Detector Absorption Correction. Bruker AXS Inc., Madison, WI SHELXTL (1997). Release The Complete Software Package for Single-Crystal Structure Determination. Bruker AXS Inc., Madison, WI Spek, A. L. PLATO, A Multipurpose Crystallographic Tool; Utrecht University: Utrecht, The etherlands, van der Sluis, P.; Spek, A. L. Acta Crystallogr. 1990, A46, 194. S22
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