#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/18/2011884.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2011884_Fobs loop_ _publ_author_name 'Tripathi, Akhilesh' 'Parise, John B.' 'Kim, Sun Jin' 'Lee, Yongjae' 'Uh, Young Sun' _publ_section_title ; K~5.76~Ga~5.76~Si~10.24~O~32~·3.4H~2~O, a gallosilicate with the zeolite gismondine topology ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 344 _journal_page_last 346 _journal_volume 57 _journal_year 2001 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.9639 _cell_length_b 9.9639 _cell_length_c 9.3806 _[local]_cod_data_source_file iz1009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 2 0 10977.36 10363.76 1905.61 o 2 2 0 1071.65 1304.91 110.85 o -2 4 0 5895.02 5576.33 69.00 o 0 4 0 18767.55 21732.03 757.43 o 2 4 0 432.77 417.78 20.03 o 4 4 0 4085.43 3706.28 409.13 o -4 6 0 2024.51 1468.36 81.88 o -2 6 0 18231.65 14291.95 3464.48 o 0 6 0 25161.57 30503.39 1722.98 o 2 6 0 16345.40 15858.84 944.72 o 4 6 0 33221.47 32153.50 1128.82 o 6 6 0 164.00 134.32 48.53 o -6 8 0 3908.32 4329.39 163.55 o -4 8 0 4109.44 4410.55 108.13 o -2 8 0 8112.72 7143.15 151.81 o 0 8 0 2122.61 2498.97 169.77 o 2 8 0 1036.03 747.92 100.36 o 4 8 0 308.16 283.68 33.43 o 6 8 0 76.24 27.37 35.39 o 8 8 0 4345.49 4022.66 304.70 o -8 10 0 364.30 506.20 83.34 o -6 10 0 2275.35 2154.43 103.16 o -4 10 0 2069.76 1792.88 96.36 o -2 10 0 10280.12 8719.46 517.13 o 0 10 0 36.51 113.56 79.73 o 2 10 0 8150.09 9403.70 183.64 o 4 10 0 2996.73 3728.71 253.13 o 6 10 0 1418.04 1090.98 283.70 o 8 10 0 302.64 245.69 62.51 o 10 10 0 1.77 -26.63 110.48 o -10 12 0 410.16 470.30 128.65 o -8 12 0 3467.38 2869.99 120.51 o -6 12 0 301.03 249.78 56.22 o -4 12 0 556.36 488.83 68.97 o -2 12 0 218.36 228.61 92.29 o 0 12 0 220.78 310.78 100.06 o 2 12 0 2826.03 2876.49 151.38 o 4 12 0 266.43 360.04 110.36 o 6 12 0 3970.24 3985.29 169.38 o 8 12 0 2417.22 2550.44 209.77 o -6 14 0 112.29 89.21 133.62 o -4 14 0 3474.32 3699.07 240.38 o -2 14 0 775.07 831.36 181.15 o 0 14 0 2403.71 3179.21 169.91 o 2 14 0 1754.26 1786.73 159.25 o 1 2 1 10776.29 11441.96 244.65 o -2 3 1 5541.16 6658.63 213.10 o 0 3 1 57015.96 61112.38 2439.11 o 2 3 1 4645.73 4438.33 162.05 o -3 4 1 19236.02 19494.29 265.35 o -1 4 1 7341.40 8010.04 142.67 o 1 4 1 233.29 918.25 98.77 o 3 4 1 1310.55 967.30 36.41 o -4 5 1 1439.67 1380.27 47.41 o -2 5 1 7461.26 7370.21 361.23 o 0 5 1 2078.97 1750.45 172.09 o 2 5 1 305.47 146.15 35.23 o 4 5 1 2006.40 2087.69 78.17 o -5 6 1 1375.11 1633.16 118.14 o -3 6 1 729.71 695.44 47.64 o -1 6 1 2651.31 3662.52 372.55 o 1 6 1 15213.61 14989.60 222.68 o 3 6 1 1557.16 1557.47 60.76 o 5 6 1 7121.42 6921.69 179.25 o -6 7 1 5856.75 5779.30 173.85 o -4 7 1 1053.54 940.19 52.30 o -2 7 1 14034.77 14415.40 254.81 o 0 7 1 1951.77 1810.25 51.66 o 2 7 1 6421.35 6386.15 249.05 o 4 7 1 6342.58 6367.38 220.30 o 6 7 1 677.13 539.32 36.86 o -7 8 1 5.34 0.61 42.56 o -5 8 1 4482.89 4087.31 116.10 o -3 8 1 1228.57 1369.52 121.60 o -1 8 1 891.57 961.96 42.61 o 1 8 1 406.90 447.77 34.74 o 3 8 1 141.02 189.43 36.91 o 5 8 1 1295.91 1206.07 66.39 o 7 8 1 287.37 305.71 44.31 o -8 9 1 1235.14 1129.42 65.22 o -6 9 1 59.52 51.11 44.20 o -4 9 1 67.12 55.76 35.80 o -2 9 1 1317.81 1439.18 102.79 o 0 9 1 1064.06 934.61 51.67 o 2 9 1 5005.11 4478.36 267.57 o 4 9 1 4479.09 3750.63 271.71 o 6 9 1 1044.88 1033.67 77.12 o 8 9 1 2375.80 2104.80 156.67 o -9 10 1 6.73 41.55 46.34 o -7 10 1 125.90 121.68 53.43 o -5 10 1 2175.54 2091.39 61.38 o -3 10 1 429.72 503.16 36.86 o -1 10 1 2742.16 2898.58 251.98 o 1 10 1 2920.95 3244.46 97.25 o 3 10 1 113.71 104.25 58.12 o 5 10 1 1761.35 1493.77 123.73 o 7 10 1 148.33 223.50 55.29 o 9 10 1 3.43 0.14 56.83 o -10 11 1 3.58 82.19 81.77 o -8 11 1 2057.02 1840.74 74.92 o -6 11 1 526.23 493.14 51.00 o -4 11 1 2338.13 1924.28 106.64 o -2 11 1 2280.57 2118.25 197.42 o 0 11 1 740.73 937.83 86.26 o 2 11 1 435.77 466.65 68.78 o 4 11 1 201.52 334.94 70.17 o 6 11 1 46.22 22.76 63.00 o 8 11 1 897.57 940.12 120.09 o 10 11 1 0.06 43.19 126.10 o -11 12 1 1160.17 951.05 159.25 o -9 12 1 563.93 509.65 69.52 o -7 12 1 489.66 490.60 53.68 o -5 12 1 1297.87 1032.74 56.97 o -3 12 1 387.90 448.46 62.69 o -1 12 1 34.75 100.00 63.36 o 1 12 1 33.36 107.22 64.55 o 3 12 1 1592.33 1524.35 96.78 o 5 12 1 2085.84 2351.57 105.31 o 7 12 1 61.48 155.06 94.81 o 9 12 1 1705.40 1559.56 135.28 o -8 13 1 9.79 65.89 76.15 o -6 13 1 288.15 255.80 53.51 o -4 13 1 755.71 785.03 117.34 o -2 13 1 1732.76 2127.23 121.77 o 0 13 1 426.46 473.03 75.85 o 2 13 1 2799.28 3625.19 127.92 o 4 13 1 83.41 74.42 73.29 o 6 13 1 1322.37 1634.04 108.86 o -7 14 1 802.41 753.23 119.23 o -5 14 1 682.57 718.13 118.88 o -3 14 1 367.57 403.07 112.10 o -1 14 1 1992.19 2363.68 110.58 o 1 14 1 186.81 460.19 80.10 o 3 14 1 282.27 420.62 84.93 o 1 1 2 9647.90 10437.68 205.20 o 0 2 2 585.23 404.17 28.71 o 2 2 2 16528.10 19399.21 697.77 o -1 3 2 1043.12 1115.81 70.00 o 1 3 2 23433.94 24942.98 612.63 o 3 3 2 2945.18 2521.48 77.85 o -2 4 2 1333.63 2022.45 108.13 o 0 4 2 1944.22 2106.29 62.36 o 2 4 2 7508.10 7639.68 207.44 o 4 4 2 1185.36 1450.50 57.99 o -3 5 2 10797.10 12201.68 210.27 o -1 5 2 221.87 265.16 18.66 o 1 5 2 2538.07 2928.11 126.02 o 3 5 2 168.06 137.73 18.41 o 5 5 2 8760.93 7693.59 685.64 o -4 6 2 2699.81 2441.61 55.48 o -2 6 2 147.28 192.09 21.69 o 0 6 2 2612.89 2572.32 73.82 o 2 6 2 37.42 64.60 29.10 o 4 6 2 40.33 42.54 22.94 o 6 6 2 477.24 616.57 50.13 o -5 7 2 12697.73 12708.81 276.67 o -3 7 2 8187.95 7741.71 539.18 o -1 7 2 6389.43 5572.94 159.64 o 1 7 2 19712.14 18513.71 2243.40 o 3 7 2 709.27 811.82 206.66 o 5 7 2 4213.25 3817.37 141.45 o 7 7 2 100.88 174.15 42.63 o -6 8 2 69.64 130.44 44.95 o -4 8 2 1488.41 1201.05 49.85 o -2 8 2 87.73 295.20 27.94 o 0 8 2 4052.44 3950.84 531.42 o 2 8 2 1248.29 1216.09 63.21 o 4 8 2 1210.64 1742.27 63.33 o 6 8 2 1199.79 1231.83 100.72 o 8 8 2 0.39 -1.32 42.06 o -7 9 2 106.59 141.70 46.99 o -5 9 2 373.07 336.31 42.87 o -3 9 2 25.43 255.53 37.29 o -1 9 2 1207.77 1201.35 76.94 o 1 9 2 5142.98 4965.12 215.14 o 3 9 2 440.67 516.84 41.52 o 5 9 2 10765.51 10445.23 462.48 o 7 9 2 1104.38 813.83 69.71 o 9 9 2 2172.56 1888.90 106.42 o -8 10 2 83.60 188.22 51.04 o -6 10 2 1178.40 1093.97 66.91 o -4 10 2 260.57 376.74 41.75 o -2 10 2 165.31 163.76 41.94 o 0 10 2 0.17 92.36 41.58 o 2 10 2 51.92 94.35 32.50 o 4 10 2 149.49 71.08 32.00 o 6 10 2 848.98 780.05 59.60 o 8 10 2 99.38 111.90 59.19 o 10 10 2 720.76 770.06 83.79 o -9 11 2 1717.10 1498.29 97.31 o -7 11 2 865.12 799.62 58.54 o -5 11 2 7404.55 6344.05 373.14 o -3 11 2 806.87 685.29 54.40 o -1 11 2 2522.37 2563.01 157.24 o 1 11 2 879.09 894.71 136.96 o 3 11 2 148.72 284.68 34.65 o 5 11 2 671.35 601.70 55.53 o 7 11 2 58.35 107.70 51.58 o 9 11 2 1610.27 1786.88 132.14 o 11 11 2 1354.42 1390.28 179.91 o -10 12 2 11.33 100.92 67.29 o -8 12 2 7.45 -33.97 44.12 o -6 12 2 550.69 575.18 52.80 o -4 12 2 152.76 136.12 32.89 o -2 12 2 784.37 748.21 66.96 o 0 12 2 1516.70 1304.63 81.97 o 2 12 2 35.35 129.29 65.88 o 4 12 2 641.85 704.06 77.37 o 6 12 2 78.43 13.91 68.30 o 8 12 2 17.54 41.53 95.00 o -9 13 2 15.60 18.70 77.56 o -7 13 2 26.01 33.58 53.03 o -5 13 2 790.56 756.46 65.04 o -3 13 2 62.75 166.54 58.11 o -1 13 2 3809.26 4336.68 122.02 o 1 13 2 919.35 1267.33 102.13 o 3 13 2 2016.81 2103.88 149.17 o 5 13 2 2332.48 2462.17 111.14 o -8 14 2 32.82 -46.66 121.81 o -6 14 2 71.04 141.14 91.12 o -4 14 2 15.47 -79.40 92.18 o -2 14 2 47.55 164.79 85.52 o 0 14 2 178.07 300.43 78.86 o 2 14 2 127.18 218.24 80.74 o 0 1 3 23640.54 25906.64 594.64 o -1 2 3 9080.75 11541.51 295.99 o 1 2 3 4499.91 4494.61 94.14 o -2 3 3 1429.68 1438.26 36.81 o 0 3 3 22.07 137.00 10.59 o 2 3 3 1027.63 1180.30 85.81 o -3 4 3 4967.28 5081.07 108.02 o -1 4 3 91.15 101.72 14.30 o 1 4 3 5198.12 5919.11 223.33 o 3 4 3 1013.87 1196.45 155.78 o -4 5 3 9290.98 9660.71 249.23 o -2 5 3 945.63 834.08 30.76 o 0 5 3 6014.91 5917.49 174.10 o 2 5 3 14135.06 14072.08 316.14 o 4 5 3 2965.98 3136.61 97.72 o -5 6 3 986.53 1246.33 56.10 o -3 6 3 1853.26 1827.66 49.67 o -1 6 3 2799.32 2838.34 55.05 o 1 6 3 6828.59 7304.45 251.20 o 3 6 3 208.82 440.43 57.44 o 5 6 3 6795.96 6656.22 205.21 o -6 7 3 268.43 246.02 41.34 o -4 7 3 4734.84 5180.56 120.68 o -2 7 3 13623.84 13240.82 363.92 o 0 7 3 2905.22 3143.83 111.49 o 2 7 3 3482.26 3774.75 85.15 o 4 7 3 8018.79 7093.34 246.16 o 6 7 3 3537.93 3005.39 96.27 o -7 8 3 49.05 26.31 43.58 o -5 8 3 4487.49 4905.89 122.01 o -3 8 3 53.15 169.37 35.06 o -1 8 3 4502.70 4349.24 127.04 o 1 8 3 821.36 628.57 56.32 o 3 8 3 1585.35 1591.05 66.30 o 5 8 3 386.85 316.07 47.59 o 7 8 3 3329.07 3405.25 153.30 o -8 9 3 131.06 146.88 48.31 o -6 9 3 1594.15 1496.95 61.09 o -4 9 3 1569.99 1476.94 53.94 o -2 9 3 237.69 242.18 25.92 o 0 9 3 1233.75 1225.44 64.38 o 2 9 3 3063.38 3124.75 76.10 o 4 9 3 1171.30 1533.45 69.48 o 6 9 3 476.66 442.29 57.17 o 8 9 3 2249.83 1918.46 148.62 o -9 10 3 673.81 698.79 73.09 o -7 10 3 1118.41 992.20 61.26 o -5 10 3 1862.37 1800.41 65.50 o -3 10 3 1651.72 1491.70 100.58 o -1 10 3 1545.74 1191.42 72.51 o 1 10 3 1390.71 1456.29 92.46 o 3 10 3 1288.07 1337.60 102.00 o 5 10 3 1506.90 1485.90 70.07 o 7 10 3 1305.96 1388.49 82.12 o 9 10 3 618.03 655.68 78.23 o -10 11 3 374.32 471.42 79.70 o -8 11 3 2045.75 1863.75 71.73 o -6 11 3 1326.75 1173.09 71.26 o -4 11 3 258.29 615.56 110.84 o -2 11 3 3749.96 3474.76 223.09 o 0 11 3 3059.83 2862.47 190.48 o 2 11 3 58.22 84.69 46.08 o 4 11 3 1496.22 1849.73 108.37 o 6 11 3 1661.15 1501.43 124.23 o 8 11 3 216.27 165.83 65.59 o 10 11 3 259.48 402.51 101.88 o -9 12 3 45.61 18.35 68.55 o -7 12 3 1210.16 1044.07 63.06 o -5 12 3 61.70 62.11 40.03 o -3 12 3 1163.14 1097.62 80.20 o -1 12 3 87.37 98.80 48.19 o 1 12 3 1575.20 1497.04 105.18 o 3 12 3 20.26 183.36 47.45 o 5 12 3 1781.35 1762.99 103.30 o 7 12 3 17.50 -54.74 77.46 o 9 12 3 912.14 945.08 187.50 o -8 13 3 54.46 28.28 67.38 o -6 13 3 902.94 1011.85 73.60 o -4 13 3 862.27 863.03 148.78 o -2 13 3 54.10 146.08 68.71 o 0 13 3 879.06 1026.84 96.48 o 2 13 3 1767.90 1799.77 109.34 o 4 13 3 266.55 297.22 73.80 o 6 13 3 304.03 382.59 147.93 o -7 14 3 179.53 122.30 118.45 o -5 14 3 823.95 783.94 123.03 o -3 14 3 130.28 400.01 110.45 o -1 14 3 906.77 1087.36 121.63 o 1 14 3 197.49 245.26 76.76 o 0 0 4 11847.01 11832.71 499.64 o 1 1 4 1325.55 1100.02 19.34 o 0 2 4 5901.83 6236.63 103.50 o 2 2 4 662.17 954.57 42.76 o -1 3 4 11476.03 12433.50 330.63 o 1 3 4 2056.12 1861.35 47.44 o 3 3 4 146.40 390.02 59.56 o -2 4 4 11603.30 11014.52 271.65 o 0 4 4 7296.48 6595.32 759.07 o 2 4 4 892.82 1538.79 220.93 o 4 4 4 966.37 947.26 36.18 o -3 5 4 3678.73 3903.81 126.64 o -1 5 4 27855.64 25297.47 1707.42 o 1 5 4 407.86 211.61 63.44 o 3 5 4 7046.68 7923.70 174.52 o 5 5 4 5133.18 5361.61 216.23 o -4 6 4 230.75 1080.43 198.75 o -2 6 4 2452.89 2288.41 208.53 o 0 6 4 3334.03 2829.31 86.96 o 2 6 4 941.58 984.26 41.68 o 4 6 4 7389.31 7370.98 254.48 o 6 6 4 99.77 218.60 49.75 o -5 7 4 814.17 755.73 51.92 o -3 7 4 526.33 732.95 81.63 o -1 7 4 1026.05 983.81 42.77 o 1 7 4 2384.94 2464.46 69.59 o 3 7 4 6803.37 6847.49 232.20 o 5 7 4 1085.46 975.76 46.65 o 7 7 4 8689.02 7784.98 346.94 o -6 8 4 2272.63 2053.57 100.52 o -4 8 4 65.59 69.88 37.31 o -2 8 4 1193.13 1321.32 39.12 o 0 8 4 1.61 24.37 42.28 o 2 8 4 28.32 -7.00 44.33 o 4 8 4 373.68 367.24 51.16 o 6 8 4 92.56 122.64 28.81 o 8 8 4 1247.29 1050.03 73.59 o -7 9 4 4829.52 4238.07 129.16 o -5 9 4 220.13 393.34 53.81 o -3 9 4 4402.03 3993.78 143.60 o -1 9 4 4138.17 4048.06 83.50 o 1 9 4 743.63 824.35 66.04 o 3 9 4 1001.50 1051.62 68.28 o 5 9 4 52.95 206.62 52.66 o 7 9 4 464.27 494.74 46.61 o 9 9 4 448.88 451.22 55.10 o -8 10 4 128.49 82.56 46.59 o -6 10 4 179.90 226.64 47.20 o -4 10 4 871.07 844.67 57.15 o -2 10 4 2904.65 2878.14 156.64 o 0 10 4 44.65 114.22 47.31 o 2 10 4 3417.63 3094.84 95.16 o 4 10 4 761.85 722.15 66.91 o 6 10 4 371.46 371.07 63.03 o 8 10 4 270.01 362.67 73.42 o 10 10 4 0.06 33.17 59.33 o -9 11 4 141.28 210.98 62.08 o -7 11 4 124.78 143.05 48.08 o -5 11 4 106.53 254.93 48.37 o -3 11 4 2107.21 2094.17 165.92 o -1 11 4 1058.38 1080.85 71.10 o 1 11 4 3787.96 3856.17 202.71 o 3 11 4 4781.49 4698.53 269.16 o 5 11 4 45.82 76.34 53.56 o 7 11 4 2601.75 2561.61 209.29 o 9 11 4 358.87 497.98 102.22 o 11 11 4 180.54 348.37 138.48 o -8 12 4 727.67 790.84 90.68 o -6 12 4 15.69 87.01 55.35 o -4 12 4 181.19 163.81 67.86 o -2 12 4 12.38 51.35 56.76 o 0 12 4 0.33 -27.04 49.67 o 2 12 4 609.19 706.65 66.84 o 4 12 4 179.35 372.35 56.71 o 6 12 4 902.66 1143.76 113.36 o 8 12 4 815.21 703.58 170.20 o -9 13 4 1265.86 1228.51 111.99 o -7 13 4 1038.21 903.39 77.80 o -5 13 4 694.77 488.84 220.09 o -3 13 4 1720.60 1767.41 281.43 o -1 13 4 10.52 -27.40 56.89 o 1 13 4 28.29 12.62 71.23 o 3 13 4 43.42 163.27 74.86 o 5 13 4 201.10 170.45 102.36 o -6 14 4 3.25 -37.45 116.83 o -4 14 4 1111.84 1098.24 183.14 o -2 14 4 513.23 618.48 161.99 o 0 14 4 355.52 479.33 122.24 o 0 1 5 1676.47 1800.84 38.46 o -1 2 5 14958.72 13472.61 242.58 o 1 2 5 8131.94 7696.69 181.07 o -2 3 5 47.90 131.90 54.62 o 0 3 5 9408.77 9684.60 228.80 o 2 3 5 160.71 169.52 23.62 o -3 4 5 3583.82 3689.85 205.19 o -1 4 5 3482.91 3101.09 103.67 o 3 4 5 8337.61 8469.58 82.66 o -4 5 5 6457.40 6429.73 244.12 o -2 5 5 2250.20 3080.28 193.49 o 0 5 5 11940.55 11900.89 1106.49 o 2 5 5 9653.44 8637.54 593.82 o 4 5 5 775.63 1459.89 99.41 o -5 6 5 3293.59 3291.19 78.50 o -3 6 5 92.99 126.48 33.92 o -1 6 5 4509.97 4028.21 299.44 o 1 6 5 1709.41 1566.45 45.62 o 3 6 5 299.89 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