Supporting Information
Table of calculated structure factors squared, and observed structure factors squared with esds
for
Single-crystal Structure of Fully Dehydrated and Partially Dealuminated Zeolite Y (FAU, Si/Al = 1.56) Mn2+ Exchanged by Flow Method
by
Sung Man Seo,a Jeong Min Suh,b,* and Woo Taik Limc,*
aLife and Industry Convergence Research Institute, Pusan National University, Miryang 627-706, Korea
bDepartment of Bio-Environmental Energy, Pusan National University, Miryang 627-706, Korea
cDepartment of Applied Chemistry, Andong National University, Andong 760-749, Korea
2 / 2 / 2 / 15825.44 / 13562.07 / 85 / 1 / 3 / 9 / 175851.8 / 177127 / 1260.88
1 / 1 / 3 / 418110.8 / 429130.7 / 7702.84 / 3 / 3 / 9 / 18227.21 / 20393.04 / 78.6
1 / 3 / 3 / 463820.9 / 486774.4 / 6172.29 / 1 / 5 / 9 / 102.88 / 587.87 / 10.52
3 / 3 / 3 / 94152.67 / 81855.08 / 470.9 / 3 / 5 / 9 / 750.17 / 2296.49 / 27.54
0 / 0 / 4 / 115590.6 / 116017 / 1325.46 / 5 / 5 / 9 / 127627.5 / 131741.8 / 436.3
2 / 2 / 4 / 685.4 / 327.69 / 10.43 / 1 / 7 / 9 / 192438 / 200508.7 / 2766.76
0 / 4 / 4 / 181300.2 / 175443.6 / 904.37 / 3 / 7 / 9 / 272.33 / 541.74 / 21.58
2 / 4 / 4 / 4000.7 / 3553.7 / 23.94 / 5 / 7 / 9 / 6324.94 / 3792.99 / 29.89
4 / 4 / 4 / 768.88 / 1020.05 / 31.27 / 7 / 7 / 9 / 109533.7 / 108003.2 / 363.15
1 / 1 / 5 / 28869.67 / 27223.32 / 105.94 / 1 / 9 / 9 / 18493.77 / 27403.26 / 111.5
1 / 3 / 5 / 61753.65 / 60801.97 / 608.92 / 3 / 9 / 9 / 23359 / 22513.79 / 87.65
3 / 3 / 5 / 449567.4 / 534757.1 / 3637.73 / 5 / 9 / 9 / 100391.9 / 102451.3 / 346.54
1 / 5 / 5 / 1636.8 / 2057.1 / 22.36 / 7 / 9 / 9 / 782.67 / 756.11 / 19.35
3 / 5 / 5 / 107.22 / 654.66 / 16.37 / 9 / 9 / 9 / 4454.73 / 8368.89 / 76.07
0 / 2 / 6 / 15539.15 / 13985.23 / 79.76 / 0 / 2 / 10 / 111.1 / 591.22 / 10.14
2 / 2 / 6 / 6507.74 / 6083.96 / 30.01 / 2 / 2 / 10 / 8857.45 / 19071.01 / 79.44
2 / 4 / 6 / 436780.6 / 513232.8 / 6690.98 / 2 / 4 / 10 / 4844.29 / 5173.08 / 45.55
4 / 4 / 6 / 1065.17 / 512.34 / 14.89 / 4 / 4 / 10 / 32909.45 / 30140.83 / 112.85
0 / 6 / 6 / 243819.1 / 233930 / 1160.29 / 0 / 6 / 10 / 34336.73 / 27205.25 / 241.11
2 / 6 / 6 / 27327.34 / 20335.2 / 79.46 / 2 / 6 / 10 / 25759.64 / 16764.83 / 187.24
4 / 6 / 6 / 712384.8 / 860950.6 / 5037.83 / 4 / 6 / 10 / 1946.26 / 2025.41 / 13.69
1 / 1 / 7 / 4759.5 / 3173.68 / 26.93 / 6 / 6 / 10 / 11288.09 / 10000.21 / 46.47
1 / 3 / 7 / 23642.26 / 19366.47 / 295.52 / 2 / 8 / 10 / 113171.3 / 106059.6 / 355.04
3 / 3 / 7 / 118861.9 / 128447.6 / 421.55 / 4 / 8 / 10 / 580 / 860.91 / 13.12
1 / 5 / 7 / 22758.85 / 18484.96 / 64.67 / 6 / 8 / 10 / 4638.94 / 5862.46 / 22.66
3 / 5 / 7 / 149082.7 / 148220.8 / 717.41 / 8 / 8 / 10 / 491.93 / 538.7 / 19.35
5 / 5 / 7 / 109378.4 / 75154.68 / 255.18 / 0 / 10 / 10 / 668593.9 / 914593.3 / 4357.88
1 / 7 / 7 / 6613.8 / 5172.93 / 29.93 / 2 / 10 / 10 / 170.26 / 546.04 / 17.85
3 / 7 / 7 / 498.11 / 144.37 / 14.88 / 4 / 10 / 10 / 53983.78 / 52868.45 / 187.4
5 / 7 / 7 / 252925.8 / 304986.9 / 986.94 / 6 / 10 / 10 / 8743.01 / 13988.52 / 59.81
7 / 7 / 7 / 95888.38 / 89096.86 / 527.46 / 8 / 10 / 10 / 141510.6 / 144672.3 / 483.47
0 / 0 / 8 / 11116.34 / 14199.96 / 183.69 / 10 / 10 / 10 / 41222.11 / 51179.15 / 326.73
2 / 2 / 8 / 220312.9 / 208924.3 / 744.78 / 1 / 1 / 11 / 213081.9 / 171766.8 / 780.08
0 / 4 / 8 / 328458.9 / 383717.7 / 1423.37 / 1 / 3 / 11 / 16334.52 / 14745.2 / 201.1
2 / 4 / 8 / 42872.04 / 39666.22 / 174.11 / 3 / 3 / 11 / 95664.38 / 121986.7 / 405.74
4 / 4 / 8 / 130102.9 / 144112.4 / 485.82 / 1 / 5 / 11 / 40816.34 / 33170.91 / 382.88
2 / 6 / 8 / 37323 / 27244.96 / 72.12 / 3 / 5 / 11 / 914.65 / 623.72 / 12.65
4 / 6 / 8 / 41730.5 / 41650.61 / 301.4 / 5 / 5 / 11 / 37249.21 / 28950.75 / 109.8
6 / 6 / 8 / 9467.21 / 12810.86 / 53.94 / 1 / 7 / 11 / 72360.23 / 66840.47 / 836.6
0 / 8 / 8 / 515797.5 / 722305.9 / 3975.8 / 3 / 7 / 11 / 5984.58 / 5452.68 / 21.63
2 / 8 / 8 / 122239.5 / 117577.2 / 394.11 / 5 / 7 / 11 / 11327.66 / 10356.49 / 85.41
4 / 8 / 8 / 70832.03 / 58314.66 / 203.28 / 7 / 7 / 11 / 26091.01 / 25294.13 / 96.71
6 / 8 / 8 / 6792.36 / 10830.53 / 47.83 / 1 / 9 / 11 / 231.55 / 656.91 / 13.68
8 / 8 / 8 / 313515.3 / 336203.5 / 1872.8 / 3 / 9 / 11 / 251964 / 284048.6 / 1176.48
1 / 1 / 9 / 1327.62 / 3637.56 / 26.81 / 5 / 9 / 11 / 462.36 / 1849.11 / 17.11
h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2) / h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2)
7 / 9 / 11 / 73114.92 / 74098.34 / 662.01 / 1 / 11 / 13 / 47526.39 / 49815.11 / 225.7
9 / 9 / 11 / 106861 / 117016 / 397.55 / 3 / 11 / 13 / 46182.32 / 46366.77 / 119.58
1 / 11 / 11 / 751632.6 / 996521.3 / 3418.95 / 5 / 11 / 13 / 4233.19 / 3732.21 / 21.62
3 / 11 / 11 / 9162.01 / 9822.07 / 46.36 / 7 / 11 / 13 / 11316.54 / 11805.26 / 100.98
5 / 11 / 11 / 130675.4 / 139115.9 / 464.86 / 9 / 11 / 13 / 7234.53 / 6474.47 / 28.5
7 / 11 / 11 / 3345.83 / 5149.11 / 34.28 / 11 / 11 / 13 / 33554.61 / 34538.24 / 135.94
9 / 11 / 11 / 49530.95 / 54501.29 / 198.23 / 1 / 13 / 13 / 60693.8 / 66829.42 / 246.67
11 / 11 / 11 / 1318851 / 1884973 / 11763.96 / 3 / 13 / 13 / 104357.6 / 114401.3 / 389.08
0 / 0 / 12 / 618543.1 / 597582.5 / 4957.55 / 5 / 13 / 13 / 5763.42 / 6373.1 / 40.28
2 / 2 / 12 / 7599.94 / 9935.16 / 49.36 / 7 / 13 / 13 / 6500.96 / 6098.76 / 38.8
0 / 4 / 12 / 5547.5 / 3512.42 / 95.58 / 9 / 13 / 13 / 29534.75 / 27055.22 / 110.05
2 / 4 / 12 / 88996.47 / 95393.16 / 760.95 / 11 / 13 / 13 / 5714.99 / 6944 / 44.74
4 / 4 / 12 / 80675.23 / 70321.78 / 242.79 / 13 / 13 / 13 / 71143.38 / 80314.3 / 499.33
2 / 6 / 12 / 12724.79 / 10971.44 / 34.46 / 0 / 2 / 14 / 91302.79 / 75413.58 / 1910.07
4 / 6 / 12 / 58.84 / 221.62 / 25.29 / 2 / 2 / 14 / 39145 / 36385.79 / 155.43
6 / 6 / 12 / 4484.21 / 3556.34 / 25.36 / 2 / 4 / 14 / 4799.79 / 4129.81 / 22.38
0 / 8 / 12 / 179251.5 / 189564.5 / 2283.73 / 4 / 4 / 14 / 1013.76 / 1094.1 / 16.37
2 / 8 / 12 / 8372.82 / 10818.89 / 34.89 / 0 / 6 / 14 / 9305.59 / 7698.97 / 160.8
4 / 8 / 12 / 5850.15 / 4159.07 / 22.39 / 2 / 6 / 14 / 226979.5 / 236370.9 / 2469.62
6 / 8 / 12 / 20688.95 / 18288.58 / 62.47 / 4 / 6 / 14 / 67716.95 / 64276.86 / 161.63
8 / 8 / 12 / 266427 / 315317 / 1013.48 / 6 / 6 / 14 / 73515.92 / 66201.63 / 233.62
2 / 10 / 12 / 3305.06 / 3746.39 / 20.02 / 2 / 8 / 14 / 10393.04 / 9821.32 / 34.37
4 / 10 / 12 / 73.31 / 231.94 / 14.88 / 4 / 8 / 14 / 8405.95 / 7968.74 / 29.59
6 / 10 / 12 / 134758.9 / 139559.4 / 328.9 / 6 / 8 / 14 / 226046 / 260517 / 1943.82
8 / 10 / 12 / 2089.78 / 2186.35 / 18.96 / 8 / 8 / 14 / 1556.85 / 1582.66 / 23.82
10 / 10 / 12 / 257728 / 276014.6 / 900.27 / 0 / 10 / 14 / 95666.56 / 94492.27 / 331
0 / 12 / 12 / 1612249 / 2871.51 / 44.25 / 2 / 10 / 14 / 111.66 / 399.86 / 14.17
2 / 12 / 12 / 15349.72 / 14975.62 / 67.49 / 4 / 10 / 14 / 592 / 753.5 / 15.23
4 / 12 / 12 / 19086.73 / 19946.99 / 82.64 / 6 / 10 / 14 / 7314.63 / 6533.92 / 26.91
6 / 12 / 12 / 26995.93 / 29045.63 / 111.59 / 8 / 10 / 14 / 47273.52 / 46067.22 / 119.42
8 / 12 / 12 / 14562.75 / 10176.36 / 50.94 / 10 / 10 / 14 / 868.48 / 1019.47 / 25.3
10 / 12 / 12 / 30802.4 / 26750.65 / 111.67 / 2 / 12 / 14 / 74686.73 / 78787.3 / 316.08
12 / 12 / 12 / 241555.9 / 257685.1 / 1485.64 / 4 / 12 / 14 / 606.35 / 626.85 / 15.78
1 / 1 / 13 / 244.38 / 401.74 / 26.78 / 6 / 12 / 14 / 371.6 / 498.21 / 16.83
1 / 3 / 13 / 1192.09 / 1345.9 / 37.97 / 8 / 12 / 14 / 31813.59 / 32771 / 90.72
3 / 3 / 13 / 110179.9 / 114345.1 / 396.23 / 10 / 12 / 14 / 32873.43 / 34308.21 / 176.6
1 / 5 / 13 / 11266.21 / 10817.71 / 101.89 / 12 / 12 / 14 / 138.83 / 183 / 23.8
3 / 5 / 13 / 753.66 / 759.12 / 10.52 / 0 / 14 / 14 / 3731.75 / 3262.22 / 44.71
5 / 5 / 13 / 26861.8 / 26914.14 / 102.8 / 2 / 14 / 14 / 32494.88 / 31000.74 / 125.34
1 / 7 / 13 / 48078.52 / 44174.11 / 424.73 / 4 / 14 / 14 / 35468.08 / 32569.26 / 125.48
3 / 7 / 13 / 117705.1 / 115182.8 / 770.64 / 6 / 14 / 14 / 223865.3 / 229588.4 / 739
5 / 7 / 13 / 115476.9 / 120342.5 / 286.73 / 8 / 14 / 14 / 1537.22 / 1524.41 / 26.8
7 / 7 / 13 / 441.42 / 1657.68 / 23.81 / 10 / 14 / 14 / 9567.87 / 8736.92 / 49.29
1 / 9 / 13 / 73955.3 / 77003.04 / 193.86 / 12 / 14 / 14 / 53361.46 / 56841.05 / 206.73
3 / 9 / 13 / 33750.19 / 28266.82 / 76.09 / 14 / 14 / 14 / 59248.52 / 61251.84 / 388.21
5 / 9 / 13 / 84512.1 / 88224.98 / 265.91 / 1 / 1 / 15 / 204.04 / 1303.36 / 29.76
7 / 9 / 13 / 12958.91 / 12244.77 / 101.1 / 1 / 3 / 15 / 26958.97 / 24510.3 / 106.53
9 / 9 / 13 / 83733.95 / 92851.46 / 320.7 / 3 / 3 / 15 / 115634.4 / 126219.1 / 465.77
h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2) / h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2)
1 / 5 / 15 / 27759.2 / 27748.9 / 273.51 / 6 / 10 / 16 / 4087.6 / 4016.13 / 22.64
3 / 5 / 15 / 99160.27 / 97799.32 / 1297.97 / 8 / 10 / 16 / 5593.03 / 5445.2 / 56.68
5 / 5 / 15 / 26937.38 / 27335.19 / 107.17 / 10 / 10 / 16 / 36325.03 / 33771.41 / 129.97
1 / 7 / 15 / 5462.55 / 6558.73 / 26.89 / 0 / 12 / 16 / 6794.34 / 4296.62 / 33.72
3 / 7 / 15 / 4008.46 / 3432.44 / 41 / 2 / 12 / 16 / 991.95 / 1346.58 / 18.39
5 / 7 / 15 / 2486.36 / 2729.23 / 18.41 / 4 / 12 / 16 / 4881.65 / 3853.86 / 30.57
7 / 7 / 15 / 99.2 / 432.94 / 20.83 / 6 / 12 / 16 / 10396.39 / 10228.07 / 88.93
1 / 9 / 15 / 32776.74 / 33103.29 / 450.85 / 8 / 12 / 16 / 29666.89 / 35890.8 / 197.4
3 / 9 / 15 / 2291.26 / 2382.1 / 34.26 / 10 / 12 / 16 / 3139.6 / 2401.49 / 21.07
5 / 9 / 15 / 65883.64 / 65823.52 / 382.55 / 12 / 12 / 16 / 52119.39 / 56865.63 / 200.53
7 / 9 / 15 / 50729.5 / 52423.43 / 633.3 / 2 / 14 / 16 / 34247.39 / 39224.13 / 301.24
9 / 9 / 15 / 13130.33 / 12998.78 / 61.37 / 4 / 14 / 16 / 5603.24 / 5474.17 / 42.5
1 / 11 / 15 / 31775.22 / 32239.52 / 262.89 / 6 / 14 / 16 / 5165.83 / 5790.91 / 48.46
3 / 11 / 15 / 45775.93 / 50636.29 / 130.11 / 8 / 14 / 16 / 3913.45 / 4224.74 / 24.74
5 / 11 / 15 / 2383.97 / 2487.59 / 28.3 / 10 / 14 / 16 / 8768.3 / 8217.87 / 33.73
7 / 11 / 15 / 92880.98 / 90481.88 / 986.41 / 12 / 14 / 16 / 1890.82 / 1971.3 / 22.62
9 / 11 / 15 / 17054.13 / 16091.24 / 77.2 / 14 / 14 / 16 / 55072.9 / 57794.91 / 221.75
11 / 11 / 15 / 3040.45 / 3502.17 / 32.77 / 0 / 16 / 16 / 22620.61 / 18193.8 / 109.63
1 / 13 / 15 / 5635.34 / 6075.19 / 28.42 / 2 / 16 / 16 / 20507.68 / 20004.96 / 87.02
3 / 13 / 15 / 4563.72 / 4813.12 / 25.3 / 4 / 16 / 16 / 102754.1 / 113029.9 / 382.82
5 / 13 / 15 / 98167.18 / 95869.61 / 680.16 / 6 / 16 / 16 / 3564.54 / 2885.83 / 32.78
7 / 13 / 15 / 996.54 / 1508.67 / 24.56 / 8 / 16 / 16 / 25240.38 / 26965.59 / 118.71
9 / 13 / 15 / 20991.84 / 22519.1 / 67.4 / 10 / 16 / 16 / 248.4 / 267.81 / 28.27
11 / 13 / 15 / 283.69 / 336.26 / 17.89 / 12 / 16 / 16 / 7973.94 / 9024.89 / 55.21
13 / 13 / 15 / 943.85 / 1163.81 / 29.76 / 14 / 16 / 16 / 661.07 / 450.88 / 40.18
1 / 15 / 15 / 2193.32 / 1447.43 / 26.8 / 16 / 16 / 16 / 172065.6 / 172549.3 / 1257.45
3 / 15 / 15 / 25411.33 / 28844.43 / 112.81 / 1 / 1 / 17 / 197676.1 / 205869.9 / 861.22
5 / 15 / 15 / 47755.84 / 47270.47 / 174.59 / 1 / 3 / 17 / 3154.75 / 3404.23 / 83.45
7 / 15 / 15 / 29013.58 / 28131.68 / 115.95 / 3 / 3 / 17 / 1525.17 / 1002 / 25.31
9 / 15 / 15 / 41118.95 / 40626.61 / 152.79 / 1 / 5 / 17 / 12818.81 / 13365.11 / 360.15
11 / 15 / 15 / 8611.1 / 8410.61 / 49.26 / 3 / 5 / 17 / 10455.27 / 11323.77 / 42.82
13 / 15 / 15 / 13.14 / 130.92 / 29.75 / 5 / 5 / 17 / 708833.9 / 871074.3 / 3081.78
15 / 15 / 15 / 35256.33 / 37204.45 / 301.48 / 1 / 7 / 17 / 4547.24 / 4709.86 / 66.35
0 / 0 / 16 / 468790.9 / 564128.9 / 4676.93 / 3 / 7 / 17 / 11662.3 / 10824.45 / 93.51
2 / 2 / 16 / 31745.95 / 32238.14 / 169.55 / 5 / 7 / 17 / 266022.7 / 299276.9 / 1478.36
0 / 4 / 16 / 71256.82 / 80312.47 / 873.68 / 7 / 7 / 17 / 14067.16 / 14025.76 / 67.39
2 / 4 / 16 / 6808.37 / 7193.27 / 153.05 / 1 / 9 / 17 / 11026.74 / 12451.36 / 170.49
4 / 4 / 16 / 154.72 / 15523.72 / 84.8 / 3 / 9 / 17 / 156537.3 / 162574.6 / 437.74
2 / 6 / 16 / 16780.51 / 19272.7 / 92.3 / 5 / 9 / 17 / 5810.12 / 6449.97 / 59.67
4 / 6 / 16 / 13.68 / 81.68 / 10.71 / 7 / 9 / 17 / 58540.45 / 61840.26 / 187.04
6 / 6 / 16 / 1196064 / 1775623 / 7215.72 / 9 / 9 / 17 / 42042.73 / 42759.21 / 165.15
0 / 8 / 16 / 357.66 / 685.69 / 48.36 / 1 / 11 / 17 / 7624.76 / 6098.16 / 65.69
2 / 8 / 16 / 5169.97 / 5092.85 / 64.14 / 3 / 11 / 17 / 3973.93 / 4303.98 / 23.69
4 / 8 / 16 / 70420.34 / 63197.1 / 1106 / 5 / 11 / 17 / 78338.48 / 74611.78 / 853.45
6 / 8 / 16 / 11721.56 / 12265.44 / 103.24 / 7 / 11 / 17 / 38184.77 / 38936.38 / 217.79
8 / 8 / 16 / 198103.8 / 218587.2 / 724.67 / 9 / 11 / 17 / 11673.2 / 10318.99 / 121.1
2 / 10 / 16 / 154.36 / 783.21 / 22.32 / 11 / 11 / 17 / 16646.55 / 17470.06 / 77.89
4 / 10 / 16 / 8475.55 / 8342.17 / 51.53 / 1 / 13 / 17 / 22173.61 / 21388.13 / 235.83
h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2) / h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2)
3 / 13 / 17 / 5649.88 / 8070.41 / 32.69 / 2 / 14 / 18 / 1014.45 / 1453.33 / 20
5 / 13 / 17 / 18730.15 / 19497.46 / 59.91 / 4 / 14 / 18 / 52933.41 / 54262.29 / 284.97
7 / 13 / 17 / 69.98 / 135.64 / 16.83 / 6 / 14 / 18 / 6342.98 / 5376.83 / 28.99
9 / 13 / 17 / 1527.19 / 1462.48 / 20.84 / 8 / 14 / 18 / 34879.17 / 37877.15 / 103.98
11 / 13 / 17 / 8289.7 / 8178.81 / 34.83 / 10 / 14 / 18 / 4036.9 / 3546.73 / 34.27
13 / 13 / 17 / 58242.77 / 60190.88 / 225.11 / 12 / 14 / 18 / 3865.95 / 4452.09 / 40.23
1 / 15 / 17 / 1968.49 / 2616.01 / 22.11 / 14 / 14 / 18 / 20096.01 / 17911.32 / 100.41
3 / 15 / 17 / 5041.03 / 5036.82 / 67.09 / 2 / 16 / 18 / 12570.99 / 12598.2 / 55.32
5 / 15 / 17 / 48636.77 / 50304.63 / 507.5 / 4 / 16 / 18 / 548.91 / 530.91 / 21.55
7 / 15 / 17 / 3714.21 / 4297.64 / 70.77 / 6 / 16 / 18 / 130785.6 / 137682.1 / 970
9 / 15 / 17 / 17960.74 / 17631.47 / 104.88 / 8 / 16 / 18 / 695.47 / 726.26 / 22.6
11 / 15 / 17 / 7050.4 / 7234.19 / 34.81 / 10 / 16 / 18 / 3264.55 / 3274.26 / 29.43