#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:49:16 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181889 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/89/2238968.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2238968 _cell_angle_alpha 90.000 _cell_angle_beta 112.870 _cell_angle_gamma 90.000 _cell_length_a 23.7140 _cell_length_b 11.8270 _cell_length_c 17.5800 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file xu5762Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.15 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 89948.16 74542.45 6050.62 o 6 0 0 16212.59 16159.48 487.40 o 8 0 0 1406.38 1958.68 181.44 o 10 0 0 1512.28 1265.29 195.63 o 12 0 0 155.41 306.17 150.91 o 14 0 0 17812.77 16348.73 765.67 o 16 0 0 1920.61 2007.53 352.85 o 18 0 0 10267.76 11218.54 917.30 o 20 0 0 9909.79 11773.33 1146.57 o 22 0 0 107.21 -68.92 169.53 o 24 0 0 979.15 924.08 189.12 o 26 0 0 8.58 361.55 356.72 o 3 1 0 7832.73 9701.64 112.79 o 5 1 0 152226.09 156088.52 5051.54 o 7 1 0 12296.42 11492.81 210.77 o 9 1 0 33592.93 33799.16 360.43 o 11 1 0 922.29 1090.50 201.68 o 13 1 0 2218.94 2627.96 204.67 o 15 1 0 3528.02 3462.03 335.30 o 17 1 0 21.65 278.75 163.12 o 19 1 0 237.36 218.37 183.19 o 21 1 0 945.49 731.15 228.97 o 23 1 0 3269.13 3932.00 345.77 o 25 1 0 70.95 175.57 124.69 o 0 2 0 1075.97 1043.65 55.58 o 2 2 0 1621.12 1946.50 69.66 o 4 2 0 52063.60 50501.73 527.05 o 6 2 0 499.05 645.14 134.58 o 8 2 0 32313.91 30312.34 338.33 o 10 2 0 367.24 444.92 67.19 o 12 2 0 3889.54 875.95 71.83 o 14 2 0 6883.15 6613.15 302.49 o 16 2 0 1366.53 1482.20 170.71 o 18 2 0 189.57 247.69 109.01 o 20 2 0 561.49 421.93 338.34 o 22 2 0 9.70 -8.49 164.21 o 24 2 0 72.83 167.38 126.49 o 26 2 0 5.15 161.71 142.06 o 1 3 0 647.11 1651.08 164.17 o 3 3 0 785.88 700.17 56.32 o 5 3 0 2056.56 2740.49 97.98 o 7 3 0 1990.85 1732.21 69.33 o 9 3 0 674.02 667.21 96.85 o 11 3 0 867.12 1060.72 200.18 o 13 3 0 1654.02 1460.17 315.90 o 15 3 0 4732.76 4222.68 350.29 o 17 3 0 250.10 287.80 138.41 o 19 3 0 1871.56 1829.33 199.54 o 21 3 0 64.29 105.40 142.81 o 23 3 0 900.81 911.40 197.56 o 25 3 0 175.84 291.64 145.38 o 0 4 0 13991.21 16797.63 775.71 o 2 4 0 9948.99 10423.99 153.98 o 4 4 0 893.54 982.29 74.57 o 6 4 0 43.02 162.85 40.66 o 8 4 0 9824.98 8915.98 248.28 o 10 4 0 414.64 392.49 64.46 o 12 4 0 8461.01 7278.90 276.05 o 14 4 0 1673.29 1804.04 199.12 o 16 4 0 164.90 125.51 76.53 o 18 4 0 4377.57 4715.92 410.25 o 20 4 0 7.58 64.78 117.02 o 22 4 0 365.44 256.97 146.57 o 24 4 0 253.40 148.06 78.72 o 1 5 0 5873.20 5871.29 110.24 o 3 5 0 1407.06 1254.69 80.15 o 5 5 0 12139.38 13074.41 300.76 o 7 5 0 3147.60 3052.27 134.65 o 9 5 0 43799.03 45302.00 1229.96 o 11 5 0 9830.93 9651.54 330.30 o 13 5 0 7681.50 8110.21 811.16 o 15 5 0 1667.51 2201.64 199.93 o 17 5 0 37.38 134.73 50.04 o 19 5 0 208.02 274.98 97.13 o 21 5 0 57.20 53.93 151.39 o 23 5 0 3766.75 3843.39 423.71 o 25 5 0 1211.16 1090.16 300.99 o 0 6 0 73969.06 61282.65 5873.48 o 2 6 0 17931.16 18343.65 451.65 o 4 6 0 33950.05 32562.28 700.25 o 6 6 0 2318.45 2151.71 126.41 o 8 6 0 341.30 328.64 49.97 o 10 6 0 132.79 404.87 69.39 o 12 6 0 1223.70 1263.96 167.27 o 14 6 0 10477.68 9376.08 563.10 o 16 6 0 2637.10 2962.24 290.71 o 18 6 0 5134.11 4828.74 344.36 o 20 6 0 9767.04 10310.95 690.94 o 22 6 0 279.48 538.59 160.62 o 24 6 0 1737.83 1385.81 350.02 o 1 7 0 7130.99 6310.36 243.26 o 3 7 0 41618.38 40346.15 820.68 o 5 7 0 1904.29 1776.34 148.77 o 7 7 0 661.24 666.59 75.01 o 9 7 0 3486.77 3260.92 175.69 o 11 7 0 2966.49 2250.00 222.38 o 13 7 0 703.60 644.28 141.99 o 15 7 0 6141.17 6026.77 372.69 o 17 7 0 8971.00 11495.15 959.11 o 19 7 0 926.67 1111.23 199.78 o 21 7 0 1452.61 1988.65 269.94 o 23 7 0 2505.19 3033.59 799.17 o 0 8 0 30.27 96.56 47.87 o 2 8 0 792.39 797.07 111.71 o 4 8 0 554.33 566.95 80.42 o 6 8 0 255.11 342.04 53.52 o 8 8 0 5048.47 4894.36 204.46 o 10 8 0 124.67 151.37 75.64 o 12 8 0 12977.65 12979.90 633.10 o 14 8 0 5.18 128.10 70.65 o 16 8 0 489.13 569.72 123.69 o 18 8 0 862.99 942.28 168.43 o 20 8 0 704.24 969.92 150.20 o 22 8 0 1042.45 958.54 290.95 o 1 9 0 2131.14 1798.35 107.31 o 3 9 0 3366.55 3350.63 136.82 o 5 9 0 46.24 84.99 77.98 o 7 9 0 2584.67 2482.73 123.01 o 9 9 0 273.46 445.38 137.85 o 11 9 0 288.91 274.45 90.70 o 13 9 0 1664.43 1743.85 220.48 o 15 9 0 565.35 620.57 120.46 o 17 9 0 2917.87 3354.17 358.45 o 19 9 0 0.82 52.98 107.03 o 21 9 0 1.56 183.73 131.57 o 0 10 0 3037.28 3251.80 304.72 o 2 10 0 586.85 495.52 71.61 o 4 10 0 64.49 40.47 42.48 o 6 10 0 465.33 535.39 104.86 o 8 10 0 2322.90 2396.27 237.27 o 10 10 0 2184.50 2155.41 355.10 o 12 10 0 15.34 166.62 77.87 o 14 10 0 3113.61 3081.53 519.20 o 16 10 0 49.99 300.43 198.91 o 18 10 0 71.32 152.65 135.23 o 1 11 0 929.27 1000.07 196.78 o 3 11 0 566.03 560.12 162.80 o 5 11 0 9764.45 10285.76 528.88 o 7 11 0 2270.72 2202.16 414.56 o 9 11 0 3827.64 4060.94 267.58 o 11 11 0 3767.65 3843.80 669.45 o 13 11 0 9.67 100.60 116.20 o 15 11 0 424.51 603.81 164.31 o 17 11 0 65.16 128.88 107.38 o 2 12 0 182.37 189.16 102.60 o 4 12 0 1307.78 1211.20 236.93 o 6 12 0 3820.71 3569.91 632.90 o 8 12 0 2693.43 2607.82 223.32 o 10 12 0 76.73 141.83 96.88 o 12 12 0 594.87 583.41 175.51 o 14 12 0 461.95 265.75 131.26 o 1 13 0 6556.01 7097.84 403.75 o 3 13 0 7834.11 8127.33 557.20 o 5 13 0 429.02 101.09 177.03 o 7 13 0 14.51 255.38 192.99 o 9 13 0 157.15 138.58 164.21 o 11 13 0 501.34 296.35 132.53 o 0 14 0 1188.64 959.63 356.96 o 2 14 0 215.15 384.79 187.15 o 4 14 0 13.26 -39.66 164.69 o 6 14 0 172.81 581.87 316.09 o -27 1 1 355.89 521.74 203.57 o -25 1 1 2980.78 3458.19 383.82 o -23 1 1 1202.28 1134.14 224.11 o -21 1 1 98.13 8.76 114.01 o -19 1 1 315.14 655.58 170.98 o -17 1 1 8.89 154.83 119.94 o -15 1 1 4579.73 3812.09 396.40 o -13 1 1 4190.44 4230.22 383.68 o -11 1 1 23736.62 22356.42 554.63 o -9 1 1 18673.43 14177.25 308.69 o -7 1 1 736.32 675.18 63.39 o -5 1 1 9729.53 8756.99 116.61 o -3 1 1 21290.04 22421.61 238.26 o 3 1 1 13845.21 16354.66 186.03 o 5 1 1 404.19 628.87 74.87 o 7 1 1 749.09 16.76 322.39 o 9 1 1 9360.34 10966.13 400.46 o 11 1 1 1267.63 1089.14 165.18 o 13 1 1 593.46 258.69 51.31 o 15 1 1 2236.80 2344.75 223.46 o 17 1 1 558.95 761.49 214.76 o 19 1 1 993.88 1186.81 209.37 o 21 1 1 721.52 801.68 136.28 o 23 1 1 979.30 745.81 243.05 o 25 1 1 288.87 260.70 148.69 o -26 2 1 31.61 291.58 151.22 o -24 2 1 868.68 974.22 178.43 o -22 2 1 672.65 473.06 143.56 o -20 2 1 14576.00 15128.03 1195.77 o -18 2 1 1374.90 1682.28 242.08 o -16 2 1 7305.87 8184.51 377.72 o -14 2 1 11302.15 11385.09 381.73 o -12 2 1 3872.54 4064.87 190.66 o -10 2 1 79.30 28.59 48.94 o -8 2 1 888.92 786.43 70.44 o -6 2 1 20374.55 21828.86 231.85 o -4 2 1 1373.94 1434.41 156.35 o -2 2 1 75265.80 82129.38 4498.98 o 0 2 1 25777.33 27748.58 298.94 o 2 2 1 16578.97 16835.07 186.75 o 4 2 1 9406.36 11394.57 249.50 o 6 2 1 9336.11 7791.19 215.30 o 8 2 1 18221.21 18091.40 278.94 o 10 2 1 171.20 190.36 74.07 o 12 2 1 8798.69 9464.04 437.96 o 14 2 1 11127.60 10114.10 430.64 o 16 2 1 24.84 72.53 111.90 o 18 2 1 11703.10 12560.64 814.00 o 20 2 1 1922.23 1830.83 200.99 o 22 2 1 89.91 245.79 149.27 o 24 2 1 4.79 93.18 92.25 o 26 2 1 1094.70 1544.20 336.61 o -25 3 1 828.40 677.83 486.83 o -23 3 1 4725.87 4873.13 416.77 o -21 3 1 1725.31 1764.10 290.19 o -19 3 1 1151.74 1192.75 203.95 o -17 3 1 3456.62 3934.78 209.38 o -15 3 1 10982.47 11327.39 399.09 o -13 3 1 1582.05 1436.50 154.36 o -11 3 1 42397.83 42098.55 1021.58 o -9 3 1 1540.11 1323.63 104.48 o -7 3 1 8110.92 7583.28 125.20 o -5 3 1 931.70 893.60 132.05 o -3 3 1 2834.78 3180.65 137.21 o -1 3 1 50811.68 46929.75 755.23 o 1 3 1 6524.80 6778.51 100.58 o 3 3 1 15572.31 12953.19 159.32 o 5 3 1 2463.70 2264.84 87.64 o 7 3 1 8119.67 7310.38 143.17 o 9 3 1 17099.09 17796.33 456.15 o 11 3 1 1006.96 1107.48 132.35 o 13 3 1 114.74 168.22 86.07 o 15 3 1 2884.81 2525.71 206.76 o 17 3 1 4710.14 5263.61 393.68 o 19 3 1 5514.67 6034.15 381.90 o 21 3 1 2806.33 2841.55 265.69 o 23 3 1 8668.61 7468.54 442.93 o 25 3 1 152.29 219.44 146.27 o -26 4 1 228.16 495.74 201.70 o -24 4 1 213.17 570.53 191.57 o -22 4 1 2168.75 1926.66 202.30 o -20 4 1 5805.18 5347.02 400.99 o -18 4 1 6.79 146.01 83.86 o -16 4 1 430.71 467.14 115.63 o -14 4 1 6649.50 6590.52 259.31 o -12 4 1 3964.00 4059.45 263.77 o -10 4 1 427.60 398.25 65.68 o -8 4 1 7603.78 7240.97 231.31 o -6 4 1 9096.99 7846.32 123.55 o -4 4 1 1390.15 2091.40 99.72 o -2 4 1 10687.67 9599.93 149.85 o 0 4 1 21223.86 19987.38 256.02 o 2 4 1 2525.14 2458.80 91.89 o 4 4 1 3811.78 4167.13 151.32 o 6 4 1 4992.81 4273.54 99.66 o 8 4 1 16027.01 15204.06 395.09 o 10 4 1 1.24 369.94 90.41 o 12 4 1 7925.45 6949.51 281.14 o 14 4 1 3391.99 3670.87 302.06 o 16 4 1 170.69 154.09 75.08 o 18 4 1 657.41 929.11 370.02 o 20 4 1 2823.01 2723.37 287.18 o 22 4 1 204.38 -65.33 127.68 o 24 4 1 110.84 302.83 151.39 o -25 5 1 653.73 728.06 276.79 o -23 5 1 890.24 1228.04 356.11 o -21 5 1 8.22 93.03 57.09 o -19 5 1 1672.39 1640.42 155.74 o -17 5 1 427.32 500.35 168.85 o -15 5 1 1710.12 1595.66 155.94 o -13 5 1 0.04 123.72 57.54 o -11 5 1 13.02 94.15 36.77 o -9 5 1 24.39 86.11 41.18 o -7 5 1 630.26 752.90 91.73 o -5 5 1 7022.49 6298.67 211.74 o -3 5 1 7560.40 6405.48 114.08 o -1 5 1 4444.97 3906.37 89.56 o 1 5 1 27927.10 27641.78 619.11 o 3 5 1 7804.58 8048.23 204.77 o 5 5 1 320.85 344.86 67.43 o 7 5 1 3504.41 3496.91 165.32 o 9 5 1 943.59 765.61 95.24 o 11 5 1 7018.92 6507.62 255.97 o 13 5 1 27.78 149.29 92.87 o 15 5 1 2764.76 2637.48 177.07 o 17 5 1 67.43 131.89 72.78 o 19 5 1 193.06 88.07 114.71 o 21 5 1 541.10 820.08 194.95 o 23 5 1 41.42 103.44 126.98 o -24 6 1 405.58 171.44 148.64 o -22 6 1 218.06 144.90 107.10 o -20 6 1 237.85 134.03 75.45 o -18 6 1 81.36 42.08 63.35 o -16 6 1 2652.64 3025.08 331.44 o -14 6 1 528.74 540.37 131.54 o -12 6 1 347.41 648.82 88.78 o -10 6 1 33.91 98.86 86.88 o -8 6 1 51.25 81.34 38.99 o -6 6 1 228.50 290.74 172.55 o -4 6 1 3623.31 3677.29 148.60 o -2 6 1 868.55 978.50 46.50 o 0 6 1 170.98 198.31 87.55 o 2 6 1 55.63 69.62 28.56 o 4 6 1 167.80 217.91 56.49 o 6 6 1 5859.01 5908.19 222.31 o 8 6 1 1958.90 2000.04 177.50 o 10 6 1 19.03 54.41 56.01 o 12 6 1 199.80 585.76 134.13 o 14 6 1 2233.94 2332.99 272.66 o 16 6 1 300.93 281.41 142.43 o 18 6 1 950.01 1241.35 342.81 o 20 6 1 125.56 228.61 87.21 o 22 6 1 380.96 502.73 148.44 o 24 6 1 182.35 126.11 265.78 o -23 7 1 1459.13 1251.40 211.70 o -21 7 1 15.68 230.16 98.60 o -19 7 1 455.50 331.77 87.82 o -17 7 1 5.00 192.94 133.85 o -15 7 1 5142.85 5927.30 397.14 o -13 7 1 919.30 767.68 125.73 o -11 7 1 6231.93 6289.03 172.44 o -9 7 1 12755.20 12317.42 338.32 o -7 7 1 35.26 46.52 18.93 o -5 7 1 4802.55 3967.46 166.51 o -3 7 1 87.60 171.22 87.69 o -1 7 1 69.75 4.59 42.56 o 1 7 1 7714.38 8202.26 251.75 o 3 7 1 408.76 469.36 57.93 o 5 7 1 68.11 53.64 40.14 o 7 7 1 383.95 535.97 683.81 o 9 7 1 6768.09 6013.62 197.17 o 11 7 1 872.92 699.60 163.47 o 13 7 1 747.06 762.98 124.66 o 15 7 1 51.47 132.33 105.58 o 17 7 1 362.97 259.03 90.24 o 19 7 1 88.93 127.16 101.08 o 21 7 1 1344.86 1513.24 214.11 o 23 7 1 961.94 1088.92 559.50 o -22 8 1 3211.30 3136.74 599.25 o -20 8 1 5379.59 6028.59 481.45 o -18 8 1 1038.72 1266.38 153.57 o -16 8 1 111.17 239.64 103.79 o -14 8 1 3165.14 3144.90 233.18 o -12 8 1 2288.71 2360.64 303.42 o -10 8 1 2200.67 2207.18 129.68 o -8 8 1 2187.81 2411.19 241.51 o -6 8 1 21488.22 21691.70 550.93 o -4 8 1 932.99 884.09 194.13 o -2 8 1 28696.49 28880.91 601.00 o 0 8 1 27696.91 26934.57 1168.40 o 2 8 1 725.15 800.41 70.67 o 4 8 1 7359.25 7024.49 224.43 o 6 8 1 2797.29 2845.31 160.21 o 8 8 1 6826.66 6816.82 160.30 o 10 8 1 60.90 74.69 55.23 o 14 8 1 3106.60 3107.14 349.44 o 16 8 1 788.52 1229.10 222.55 o 18 8 1 4870.33 5201.75 259.42 o 20 8 1 290.82 165.98 114.96 o -21 9 1 449.97 566.20 219.71 o -19 9 1 1205.04 1570.64 295.78 o -17 9 1 4870.28 5288.67 768.01 o -15 9 1 5890.84 6206.33 555.02 o -13 9 1 25.15 94.98 52.23 o -11 9 1 2643.37 2557.13 162.86 o -9 9 1 123.19 92.65 24.65 o -7 9 1 204.48 253.93 41.39 o -5 9 1 268.53 365.71 63.73 o -3 9 1 9812.15 10564.30 427.73 o -1 9 1 7917.94 8558.97 214.93 o 1 9 1 6041.49 6544.86 147.73 o 3 9 1 28792.02 28568.83 269.67 o 5 9 1 2029.73 2135.48 144.88 o 7 9 1 1726.38 1670.57 159.48 o 9 9 1 4774.31 4531.68 350.57 o 11 9 1 1968.58 1992.80 284.96 o 13 9 1 427.28 284.51 90.41 o 15 9 1 47.56 281.72 85.98 o 17 9 1 1584.81 1433.58 153.06 o 19 9 1 82.61 235.19 108.94 o -20 10 1 2019.07 1229.15 481.14 o -18 10 1 1443.75 1125.47 207.14 o -16 10 1 165.51 177.14 62.91 o -14 10 1 585.52 1165.49 175.39 o -12 10 1 2006.00 2271.66 455.86 o -10 10 1 390.21 500.51 138.62 o -8 10 1 2866.29 3396.85 267.39 o -6 10 1 268.23 170.94 50.07 o -4 10 1 151.99 99.65 41.43 o -2 10 1 47.11 140.82 40.13 o 0 10 1 21.66 100.58 44.95 o 2 10 1 1843.63 1782.34 143.24 o 4 10 1 455.50 365.30 119.22 o 6 10 1 4960.23 5053.38 325.39 o 8 10 1 3677.82 4050.50 284.92 o 10 10 1 787.34 885.39 131.97 o 12 10 1 727.02 692.72 163.18 o 14 10 1 71.68 242.50 119.90 o 16 10 1 1647.11 1860.90 303.03 o 18 10 1 80.33 157.99 115.05 o -17 11 1 537.94 608.19 225.70 o -15 11 1 154.17 325.06 214.15 o -13 11 1 39.05 111.84 56.71 o -11 11 1 527.94 372.19 143.65 o -9 11 1 472.70 606.71 148.91 o -7 11 1 11.00 119.68 89.18 o -5 11 1 1197.02 1263.38 255.14 o -3 11 1 9888.01 10196.48 482.98 o -1 11 1 234.23 72.46 61.35 o 1 11 1 4390.49 4509.80 267.41 o 3 11 1 552.81 479.96 124.84 o 5 11 1 2.64 104.79 44.99 o 7 11 1 59.45 98.88 48.72 o 9 11 1 851.33 859.67 151.60 o 11 11 1 2168.04 2738.03 499.17 o 13 11 1 3.38 77.70 142.81 o 15 11 1 1922.38 2218.37 463.34 o 17 11 1 1868.18 1551.30 532.45 o -14 12 1 456.91 420.81 170.24 o -12 12 1 752.37 722.07 366.99 o -10 12 1 252.65 209.04 81.50 o -8 12 1 2868.42 3048.53 272.60 o -6 12 1 78.52 187.97 97.47 o -4 12 1 35.20 58.30 81.00 o -2 12 1 0.22 87.51 79.09 o 0 12 1 412.26 454.71 83.31 o 2 12 1 175.83 156.54 126.24 o 4 12 1 89.17 74.69 74.27 o 6 12 1 10.84 43.26 94.44 o 8 12 1 13.71 130.81 53.81 o 10 12 1 376.24 392.55 148.25 o 12 12 1 401.22 354.84 113.41 o 14 12 1 1.12 14.53 164.94 o -11 13 1 766.73 760.49 231.57 o -9 13 1 2209.34 1521.36 464.00 o -7 13 1 23.67 -24.89 97.34 o -5 13 1 1107.86 1047.17 383.56 o -3 13 1 222.10 490.14 154.39 o -1 13 1 389.74 703.66 175.43 o 1 13 1 181.96 179.45 191.78 o 3 13 1 1563.15 2065.33 333.26 o 5 13 1 1261.99 1125.05 497.95 o 7 13 1 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