Supporting Information s55

Supporting Information

Table of calculated structure factors squared, and observed structure factors squared with esds

for

Benzene Sorption Complex of Fully Dehydrated Fully Mn2+-exchanged Zeolite Y (FAU) and Its Single-crystal Structure

by

Md. Shamsuzzoha,a Sung Man Seo,a Young Hun Kim,b and Woo Taik Lima,*

aDepartment of Applied Chemistry, Andong National University, Andong 760-749, Korea

bDepartment of Environmental Engineering, Andong National University, Andong 760-749, Korea

h / k / l / Fcal^2 / Fobs^2 / s(Fobs^2) / h / k / l / Fcal^2 / Fobs^2 / s(Fobs^2)
0 / 2 / 2 / 389463.5 / 283659.2 / 2849.91 / 8 / 8 / 8 / 590178 / 615036.6 / 6573.21
2 / 2 / 2 / 6425.65 / 8621.39 / 233.71 / 1 / 1 / 9 / 10102.69 / 9752.83 / 181.57
1 / 1 / 3 / 465159.5 / 383107.9 / 2050.37 / 1 / 3 / 9 / 273387 / 256882.2 / 1109.21
1 / 3 / 3 / 300602.1 / 219520.9 / 1313.64 / 3 / 3 / 9 / 24990.45 / 24410.35 / 285.96
3 / 3 / 3 / 9485.62 / 10724.38 / 337.57 / 1 / 5 / 9 / 43121.52 / 40179.88 / 273.67
0 / 0 / 4 / 867288.1 / 870548.3 / 8591.71 / 3 / 5 / 9 / 7168.28 / 3449.18 / 91.64
2 / 2 / 4 / 2557.2 / -181.4 / 181.4 / 5 / 5 / 9 / 437775.6 / 424580.9 / 2468.81
0 / 4 / 4 / 36386.93 / 38000.97 / 627.68 / 1 / 7 / 9 / 252944.4 / 261925.1 / 1379.82
2 / 4 / 4 / 42456.32 / 52594.77 / 497.41 / 3 / 7 / 9 / 2255.63 / 3160.75 / 91.57
4 / 4 / 4 / 19524.7 / 15344.53 / 546.16 / 5 / 7 / 9 / 150.1 / 446.46 / 90.63
1 / 1 / 5 / 116552.3 / 115115.9 / 803.69 / 7 / 7 / 9 / 119755.2 / 122338.1 / 1050.56
1 / 3 / 5 / 46368.86 / 46293.53 / 851.83 / 1 / 9 / 9 / 72419.75 / 80552.79 / 679.33
3 / 3 / 5 / 501745.8 / 522106.2 / 2971.1 / 3 / 9 / 9 / 81653.85 / 73434.85 / 575.34
1 / 5 / 5 / 5082.7 / 3629.07 / 440.67 / 5 / 9 / 9 / 30671.94 / 33600.57 / 415.78
3 / 5 / 5 / 7798.23 / 8091.52 / 155.61 / 7 / 9 / 9 / 6012.39 / 5259.78 / 233.19
0 / 2 / 6 / 27448.41 / 24166.61 / 313.37 / 9 / 9 / 9 / 717.91 / 6499.6 / 440.21
2 / 2 / 6 / 5966.56 / 10786.69 / 207.44 / 0 / 2 / 10 / 136.35 / 2050.44 / 136.41
2 / 4 / 6 / 459343 / 478782.7 / 2984.73 / 2 / 2 / 10 / 79127.41 / 107100.1 / 759.95
4 / 4 / 6 / 39994.32 / 35379.13 / 313.09 / 2 / 4 / 10 / 4128.9 / 4613.01 / 109.92
0 / 6 / 6 / 456911 / 423367.1 / 4005.92 / 4 / 4 / 10 / 5937.13 / 7281.91 / 155.49
2 / 6 / 6 / 31077.54 / 29085.22 / 286.43 / 0 / 6 / 10 / 38117.79 / 34357.46 / 349.69
4 / 6 / 6 / 699457.6 / 640434.6 / 3858.56 / 2 / 6 / 10 / 11424.82 / 8805.15 / 128.36
6 / 6 / 6 / 1179562 / 1442366 / 14291.32 / 4 / 6 / 10 / 2472.72 / 2315.68 / 155.41
1 / 1 / 7 / 631.67 / 1631.48 / 595.62 / 6 / 6 / 10 / 531.81 / 517.89 / 77.68
1 / 3 / 7 / 23138.77 / 17495.87 / 183.96 / 2 / 8 / 10 / 117332 / 112950.8 / 631.51
3 / 3 / 7 / 79029.78 / 69261.9 / 578.28 / 4 / 8 / 10 / 2756.1 / 2450.31 / 80.9
1 / 5 / 7 / 49728.98 / 39968.25 / 267.41 / 6 / 8 / 10 / 1972.16 / 4470.57 / 164.82
3 / 5 / 7 / 84984.45 / 72328.51 / 399.1 / 8 / 8 / 10 / 2213.15 / 2434.51 / 233.09
5 / 5 / 7 / 39799.03 / 22956.29 / 338.74 / 0 / 10 / 10 / 869375.1 / 1001098 / 8732.82
1 / 7 / 7 / 53111.2 / 47810.69 / 443.9 / 2 / 10 / 10 / 2034.27 / 2149.6 / 155.39
3 / 7 / 7 / 14377.08 / 12352.26 / 181.65 / 4 / 10 / 10 / 97550.58 / 94082.83 / 706.6
5 / 7 / 7 / 122918 / 132210.5 / 1053.89 / 6 / 10 / 10 / 16378.95 / 26015.64 / 389.07
7 / 7 / 7 / 86906.83 / 98444 / 1414.2 / 8 / 10 / 10 / 135438.6 / 140038.3 / 1207.23
0 / 0 / 8 / 190625.6 / 179442.7 / 2228.6 / 10 / 10 / 10 / 49595.29 / 56686.36 / 1066.61
2 / 2 / 8 / 160041.6 / 148041 / 986.23 / 1 / 1 / 11 / 225680.8 / 181249.9 / 1175.73
0 / 4 / 8 / 606538.1 / 588340.9 / 3077.65 / 1 / 3 / 11 / 32737.57 / 39852.77 / 390.17
2 / 4 / 8 / 61465.57 / 62255.48 / 523.34 / 3 / 3 / 11 / 159128.5 / 180393.1 / 1137.21
4 / 4 / 8 / 268934.9 / 240643 / 1619.95 / 1 / 5 / 11 / 51383.82 / 45372.94 / 294.93
2 / 6 / 8 / 8323.03 / 6196.87 / 110 / 3 / 5 / 11 / 20.37 / 531.12 / 91.55
4 / 6 / 8 / 27020.72 / 26837.98 / 220.97 / 5 / 5 / 11 / 63184.08 / 53413.65 / 469.69
6 / 6 / 8 / 438.81 / 3573.43 / 207.16 / 1 / 7 / 11 / 36780.74 / 40512.66 / 299.11
0 / 8 / 8 / 550366.1 / 684404.3 / 6318.26 / 3 / 7 / 11 / 23518.46 / 23748.5 / 210.55
2 / 8 / 8 / 125141 / 124141.3 / 869.23 / 5 / 7 / 11 / 35644.79 / 36659.48 / 257.38
4 / 8 / 8 / 30103.84 / 31482.12 / 311.96 / 7 / 7 / 11 / 30107.68 / 29173.65 / 415.65
6 / 8 / 8 / 14025.39 / 16989.69 / 285.32 / 1 / 9 / 11 / 199.95 / 867.62 / 109.86
h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2) / h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2)
3 / 9 / 11 / 280983.7 / 295409.5 / 1283.08 / 7 / 9 / 13 / 3807.81 / 5064.72 / 183.16
5 / 9 / 11 / 148.11 / 2750.16 / 453.13 / 9 / 9 / 13 / 150102.5 / 160408.3 / 1364.73
7 / 9 / 11 / 133146.9 / 142204.8 / 862.83 / 1 / 11 / 13 / 65000.2 / 71600.74 / 451.09
9 / 9 / 11 / 85361.8 / 89028.16 / 861.56 / 3 / 11 / 13 / 76751.8 / 75389.1 / 461.06
1 / 11 / 11 / 738977.5 / 788389.9 / 4618.77 / 5 / 11 / 13 / 7170.51 / 7023.19 / 146.57
3 / 11 / 11 / 655.15 / 5282.5 / 181.26 / 7 / 11 / 13 / 57924.14 / 55733.21 / 650.7
5 / 11 / 11 / 192895.3 / 198129.4 / 1372.23 / 9 / 11 / 13 / 22283.56 / 20742.14 / 441.03
7 / 11 / 11 / 2822.34 / 6449.08 / 284.9 / 11 / 11 / 13 / 9067.81 / 8628.82 / 310.95
9 / 11 / 11 / 67972.84 / 71728.2 / 755.58 / 1 / 13 / 13 / 107529.2 / 116832.5 / 1019.57
11 / 11 / 11 / 1542889 / 1779607 / 17363.87 / 3 / 13 / 13 / 173853 / 172895.2 / 1183.13
0 / 0 / 12 / 246321.5 / 199362.5 / 2619.67 / 5 / 13 / 13 / 19169.97 / 20282.19 / 311.24
2 / 2 / 12 / 236.28 / 1217 / 129.47 / 7 / 13 / 13 / 2721.09 / 2797.08 / 258.99
0 / 4 / 12 / 9121.32 / 7674.57 / 183.3 / 9 / 13 / 13 / 22586.04 / 24514.27 / 389.12
2 / 4 / 12 / 130737.1 / 141083.9 / 697.59 / 11 / 13 / 13 / 10968.25 / 13165.02 / 336.9
4 / 4 / 12 / 244476.4 / 226933.9 / 1439.16 / 13 / 13 / 13 / 185761.4 / 198240.4 / 2599.44
2 / 6 / 12 / 49421.96 / 45570.93 / 507.87 / 0 / 2 / 14 / 164156.2 / 165275.1 / 1128.21
4 / 6 / 12 / 4036.93 / 3589 / 91.59 / 2 / 2 / 14 / 6591.99 / 7177.69 / 181.39
6 / 6 / 12 / 47311.3 / 47604.98 / 494.53 / 2 / 4 / 14 / 11919.77 / 11554.69 / 220.38
0 / 8 / 12 / 184842.7 / 181054.3 / 1214.57 / 4 / 4 / 14 / 1646.59 / 2201.28 / 181.28
2 / 8 / 12 / 398.37 / 1064.18 / 109.86 / 0 / 6 / 14 / 8222.38 / 8111.67 / 201.58
4 / 8 / 12 / 250.47 / 883.09 / 116.52 / 2 / 6 / 14 / 267854.1 / 271211.3 / 2009.69
6 / 8 / 12 / 59024.35 / 60325.33 / 442.12 / 4 / 6 / 14 / 27460.45 / 24941.38 / 220.33
8 / 8 / 12 / 490193 / 502971.4 / 3255.13 / 6 / 6 / 14 / 84073.39 / 82194.14 / 652.75
2 / 10 / 12 / 6520.91 / 7034.88 / 128.25 / 2 / 8 / 14 / 9837.85 / 10043.58 / 146.62
4 / 10 / 12 / 5476.13 / 5466.56 / 109.92 / 4 / 8 / 14 / 497.12 / 780.28 / 109.86
6 / 10 / 12 / 186165.3 / 191542.3 / 1071.72 / 6 / 8 / 14 / 267870 / 272738.4 / 1276.56
8 / 10 / 12 / 1352.45 / 997.17 / 164.8 / 8 / 8 / 14 / 1635.96 / 3858.62 / 258.97
10 / 10 / 12 / 215979.9 / 213701.9 / 1741.7 / 0 / 10 / 14 / 279745.1 / 258081.5 / 1569.15
0 / 12 / 12 / 1888197 / 2347773 / 19580.91 / 2 / 10 / 14 / 4588.56 / 6438.93 / 136.46
2 / 12 / 12 / 3087 / 3185.77 / 155.4 / 4 / 10 / 14 / 9652.43 / 10190.85 / 154.96
4 / 12 / 12 / 27755.14 / 28608.81 / 311.53 / 6 / 10 / 14 / 17616.9 / 17499.92 / 247.06
6 / 12 / 12 / 82346.73 / 85256.74 / 860.92 / 8 / 10 / 14 / 114681.9 / 117188.5 / 748.78
8 / 12 / 12 / 9834.81 / 9199.99 / 310.99 / 10 / 10 / 14 / 3492.08 / 4558.49 / 284.91
10 / 12 / 12 / 93420.07 / 91290.71 / 965.63 / 2 / 12 / 14 / 101660.2 / 98102.52 / 600.23
12 / 12 / 12 / 237722.7 / 240614.6 / 3456.95 / 4 / 12 / 14 / 32.99 / 954.18 / 116.52
1 / 1 / 13 / 25822.63 / 28832.36 / 311.7 / 6 / 12 / 14 / 93.43 / 155.36 / 258.93
1 / 3 / 13 / 1651.51 / 4266.88 / 168.34 / 8 / 12 / 14 / 21267.31 / 20275.94 / 265.48
3 / 3 / 13 / 172374 / 176662.6 / 1135.84 / 10 / 12 / 14 / 23083.63 / 26916.64 / 311.83
1 / 5 / 13 / 77467.9 / 73318.64 / 443.34 / 12 / 12 / 14 / 7439.73 / 7953.7 / 284.99
3 / 5 / 13 / 17655.96 / 17707.79 / 183.46 / 0 / 14 / 14 / 2669.6 / 2693.47 / 310.78
5 / 5 / 13 / 143471.6 / 147897.5 / 1025.61 / 2 / 14 / 14 / 84743.8 / 88715.3 / 756.24
1 / 7 / 13 / 58978.95 / 61698.04 / 386.97 / 4 / 14 / 14 / 5500.39 / 5802.66 / 181.33
3 / 7 / 13 / 175113.7 / 169802.3 / 811.2 / 6 / 14 / 14 / 344364.3 / 326732.8 / 2235.34
5 / 7 / 13 / 152607.1 / 159152.8 / 2196.32 / 8 / 14 / 14 / 7211.59 / 9326.78 / 310.89
7 / 7 / 13 / 24469.33 / 23905.79 / 337.43 / 10 / 14 / 14 / 13535.4 / 12648.91 / 336.96
1 / 9 / 13 / 142305.6 / 141815.4 / 696.41 / 12 / 14 / 14 / 123958.7 / 130525.2 / 1071.38
3 / 9 / 13 / 10920.94 / 9371.11 / 146.63 / 14 / 14 / 14 / 87887.62 / 89424.73 / 1511.26
5 / 9 / 13 / 152573.3 / 151755 / 1865.95 / 1 / 1 / 15 / 7543.49 / 6426.66 / 181.4
h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2) / h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2)
1 / 3 / 15 / 15597.83 / 16067.72 / 183.39 / 2 / 10 / 16 / 52.25 / 2134.59 / 155.36
3 / 3 / 15 / 73116.08 / 91081.24 / 730.53 / 4 / 10 / 16 / 7529.87 / 7903.24 / 146.57
1 / 5 / 15 / 19403.23 / 24349.61 / 220.15 / 6 / 10 / 16 / 14954.88 / 15051.3 / 199.17
3 / 5 / 15 / 104008.9 / 100854.5 / 555.05 / 8 / 10 / 16 / 19438.83 / 18254.1 / 324.18
5 / 5 / 15 / 41267.8 / 39959.58 / 415.97 / 10 / 10 / 16 / 69224.7 / 68602.52 / 728.98
1 / 7 / 15 / 2371.05 / 4778.67 / 146.51 / 0 / 12 / 16 / 6787.5 / 6961.63 / 219.83
3 / 7 / 15 / 32458.39 / 33092.17 / 275.51 / 2 / 12 / 16 / 22505.85 / 23490.78 / 402.09
5 / 7 / 15 / 3494.23 / 4377.51 / 128.21 / 4 / 12 / 16 / 5691.73 / 5285.14 / 128.22
7 / 7 / 15 / 16747.06 / 18023.3 / 259.33 / 6 / 12 / 16 / 1521.37 / 1505.99 / 183.11
1 / 9 / 15 / 33204.05 / 34261.21 / 265.84 / 8 / 12 / 16 / 46695.2 / 55069.01 / 844.62
3 / 9 / 15 / 61.95 / 1501.8 / 117.96 / 10 / 12 / 16 / 22.74 / 25.89 / 164.78
5 / 9 / 15 / 107603.2 / 103485.6 / 573.12 / 12 / 12 / 16 / 98107.15 / 99419.13 / 860.66
7 / 9 / 15 / 70661.5 / 71353.84 / 1380.87 / 2 / 14 / 16 / 34967.95 / 36169.09 / 284.13
9 / 9 / 15 / 0.7 / 1087.5 / 258.93 / 4 / 14 / 16 / 3432.39 / 3947.79 / 117.99
1 / 11 / 15 / 27665.75 / 27384.39 / 247.27 / 6 / 14 / 16 / 15539.33 / 16397.43 / 238.3
3 / 11 / 15 / 95716.69 / 93313.91 / 525.96 / 8 / 14 / 16 / 8227.94 / 8348.01 / 191.71
5 / 11 / 15 / 5298.33 / 5619.31 / 259.05 / 10 / 14 / 16 / 11721.04 / 11414.55 / 210.14
7 / 11 / 15 / 101218.8 / 99738 / 757.29 / 12 / 14 / 16 / 1163.86 / 1023.02 / 164.79
9 / 11 / 15 / 27066.98 / 29729.56 / 320.72 / 14 / 14 / 16 / 53964.3 / 56917.49 / 597.76
11 / 11 / 15 / 1341.72 / 4324.57 / 284.85 / 0 / 16 / 16 / 55224.81 / 56994.71 / 780.04
1 / 13 / 15 / 16323.45 / 17878.5 / 220.01 / 2 / 16 / 16 / 65537.78 / 66041.37 / 598.48
3 / 13 / 15 / 11056.84 / 10458.39 / 173.37 / 4 / 16 / 16 / 124815.7 / 119093.6 / 966.97
5 / 13 / 15 / 104597.5 / 96743.45 / 572.45 / 6 / 16 / 16 / 30393.98 / 30803.84 / 467.12
7 / 13 / 15 / 7845.65 / 7970.89 / 210.09 / 8 / 16 / 16 / 45274.36 / 48526.48 / 571.51
9 / 13 / 15 / 3866.56 / 3675.62 / 191.65 / 10 / 16 / 16 / 6247.02 / 8807.48 / 284.95
11 / 13 / 15 / 1219.49 / 2372.88 / 183.11 / 12 / 16 / 16 / 32199.91 / 31166.49 / 441.16
13 / 13 / 15 / 1275.61 / 1450.14 / 258.95 / 14 / 16 / 16 / 1161.14 / 1061.69 / 258.95
1 / 15 / 15 / 13006.14 / 10575.27 / 259.2 / 1 / 1 / 17 / 378537 / 389671.8 / 2226.24
3 / 15 / 15 / 29412.51 / 34933.06 / 363.35 / 1 / 3 / 17 / 29534.69 / 32249.57 / 275.41
5 / 15 / 15 / 46501.61 / 49661.02 / 623.69 / 3 / 3 / 17 / 12156.23 / 13220.49 / 259.23
7 / 15 / 15 / 46877.73 / 42045.08 / 545.7 / 1 / 5 / 17 / 58364.75 / 58640.15 / 386.57
9 / 15 / 15 / 69805.16 / 75324.52 / 728.78 / 3 / 5 / 17 / 34114.88 / 37668.32 / 467.54
11 / 15 / 15 / 5345.65 / 5672.74 / 259.03 / 5 / 5 / 17 / 663920.6 / 705084.8 / 3644.2
13 / 15 / 15 / 4520.18 / 5957.26 / 259.01 / 1 / 7 / 17 / 18175.67 / 18434.39 / 210.3
15 / 15 / 15 / 30246.51 / 30564.88 / 726.5 / 3 / 7 / 17 / 1806.7 / 2480.86 / 284.87
0 / 0 / 16 / 591331.5 / 600767.6 / 6414.77 / 5 / 7 / 17 / 369366.4 / 384588.8 / 3085.86
2 / 2 / 16 / 38724.81 / 40524.28 / 415.9 / 7 / 7 / 17 / 7288.19 / 5181.79 / 181.36
0 / 4 / 16 / 100797.4 / 115181.6 / 1202.95 / 1 / 9 / 17 / 39962.53 / 35756.28 / 284.33
2 / 4 / 16 / 173.55 / 1107.93 / 128.17 / 3 / 9 / 17 / 167437.2 / 163772.8 / 789.09
4 / 4 / 16 / 398.75 / 13879.12 / 310.73 / 5 / 9 / 17 / 78.15 / 2955.34 / 220.09
2 / 6 / 16 / 10621.63 / 19850.37 / 427.67 / 7 / 9 / 17 / 73618.89 / 73153.15 / 1185.25
4 / 6 / 16 / 6611.54 / 6433.6 / 207.27 / 9 / 9 / 17 / 84977.99 / 78986.52 / 834.18
6 / 6 / 16 / 1345339 / 1480368 / 7024.18 / 1 / 11 / 17 / 5199.46 / 6105.05 / 168.38
0 / 8 / 16 / 2412.53 / 2747.46 / 183.13 / 3 / 11 / 17 / 488.88 / 2049.38 / 136.41
2 / 8 / 16 / 56192.96 / 56947.2 / 1002.02 / 5 / 11 / 17 / 110008.3 / 102331 / 1972.28
4 / 8 / 16 / 73181.25 / 68826.02 / 664.63 / 7 / 11 / 17 / 108511.5 / 116720.8 / 738.64
6 / 8 / 16 / 42410.01 / 44936.22 / 312.42 / 9 / 11 / 17 / 22533.31 / 23695.86 / 275.11
8 / 8 / 16 / 227357.3 / 249742 / 1979.36 / 11 / 11 / 17 / 73404.55 / 80395.34 / 755.01
h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2) / h / k / l / Fcal^2 / Fobs^2 / s (Fobs^2)
1 / 13 / 17 / 28065.91 / 31350.78 / 285.46 / 4 / 14 / 18 / 136833.7 / 134471.2 / 758.52
3 / 13 / 17 / 5139.77 / 6414.25 / 146.53 / 6 / 14 / 18 / 16922.71 / 17696.18 / 246.97
5 / 13 / 17 / 30697.68 / 28388.63 / 324.43 / 8 / 14 / 18 / 17155.48 / 23437.81 / 596.27
7 / 13 / 17 / 1.12 / 65.49 / 207.14 / 10 / 14 / 18 / 6646.16 / 8133.96 / 191.68
9 / 13 / 17 / 80.42 / 307.99 / 194.2 / 12 / 14 / 18 / 3107.31 / 3136.29 / 220.14
11 / 13 / 17 / 10334.3 / 8243.03 / 201.55 / 14 / 14 / 18 / 23154.29 / 22069.01 / 389
13 / 13 / 17 / 136647.1 / 131878.1 / 1045.61 / 2 / 16 / 18 / 12692.48 / 13182.86 / 298.04
1 / 15 / 17 / 4267.97 / 3446.62 / 128.2 / 4 / 16 / 18 / 729.27 / 142.42 / 146.48
3 / 15 / 17 / 2640.89 / 3150.93 / 128.19 / 6 / 16 / 18 / 170285.3 / 175674.9 / 2410.67
5 / 15 / 17 / 59379.3 / 53418.46 / 431.87 / 8 / 16 / 18 / 2409.39 / 2746.08 / 183.12