#------------------------------------------------------------------------------ #$Date: 2017-01-21 04:01:30 +0200 (Sat, 21 Jan 2017) $ #$Revision: 190798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242031.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_2242031 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.5028 _cell_length_b 5.0553 _cell_length_c 15.7573 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file wm5360Isup2.hkl _cod_data_source_block I _shelx_title ' m0184b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.67 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, 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 2 0 0 104116.88 121464.47 1987.25 o 4 0 0 22065.82 23495.49 429.68 o 6 0 0 13874.42 13785.20 262.29 o 8 0 0 2017.27 1758.41 82.78 o 10 0 0 16429.95 17075.24 397.69 o 12 0 0 20454.36 21687.65 539.56 o 14 0 0 29130.29 32267.87 795.58 o 16 0 0 15929.53 18284.35 479.37 o 18 0 0 9215.16 10062.77 308.69 o 20 0 0 5476.53 5999.73 235.07 o 22 0 0 5618.23 5788.64 244.43 o 24 0 0 113.31 -125.75 152.67 o 1 1 0 7998.56 7431.02 170.71 o 3 1 0 25908.37 27116.57 492.88 o 5 1 0 76279.29 85660.48 1541.57 o 7 1 0 7525.42 7050.67 167.35 o 9 1 0 17542.73 17037.41 367.91 o 11 1 0 13403.98 13051.84 343.12 o 13 1 0 9509.66 9809.58 215.67 o 15 1 0 5645.04 5657.14 172.97 o 17 1 0 3968.41 4228.23 130.82 o 19 1 0 546.88 438.80 91.50 o 21 1 0 131.15 132.92 138.69 o 23 1 0 3023.54 3165.69 158.48 o 25 1 0 3681.35 3804.59 203.69 o 0 2 0 575.52 377.06 40.41 o 2 2 0 2022.23 1719.17 37.57 o 4 2 0 520.40 872.75 53.04 o 6 2 0 3940.90 4869.45 126.13 o 8 2 0 1967.43 1989.12 82.94 o 10 2 0 2846.55 2794.76 101.76 o 12 2 0 996.88 829.72 81.23 o 14 2 0 1252.41 1186.73 71.54 o 16 2 0 19.97 94.13 76.65 o 18 2 0 328.43 283.99 88.54 o 20 2 0 550.45 595.81 112.25 o 22 2 0 39.70 183.40 114.90 o 24 2 0 301.65 388.57 131.21 o 1 3 0 4192.92 4465.60 84.35 o 3 3 0 15.87 18.65 32.13 o 5 3 0 678.36 569.45 35.95 o 7 3 0 410.27 380.36 44.23 o 9 3 0 96.96 71.56 46.43 o 11 3 0 337.67 247.22 71.67 o 13 3 0 484.43 561.56 78.01 o 15 3 0 472.12 373.51 86.15 o 17 3 0 0.23 12.74 92.67 o 19 3 0 157.90 165.83 116.03 o 21 3 0 42.23 -114.07 114.07 o 0 4 0 2505.48 2437.79 95.23 o 2 4 0 3879.32 3905.63 91.83 o 4 4 0 639.41 570.57 43.81 o 6 4 0 3060.82 2940.96 81.46 o 8 4 0 2506.79 2622.22 79.64 o 10 4 0 1158.02 988.83 75.40 o 12 4 0 1892.50 1947.72 111.25 o 14 4 0 527.91 619.56 107.61 o 16 4 0 1470.17 1483.61 136.99 o 18 4 0 1191.19 1315.90 133.24 o 20 4 0 2267.52 2611.15 172.15 o 1 5 0 9755.44 9913.26 247.84 o 3 5 0 11456.63 11648.04 333.04 o 5 5 0 9126.55 9048.47 342.32 o 7 5 0 7064.30 6942.69 198.96 o 9 5 0 3524.89 3315.51 140.42 o 11 5 0 6362.07 6335.62 285.82 o 13 5 0 2621.16 2262.30 138.40 o 15 5 0 4012.15 3993.56 192.09 o 0 6 0 2655.03 2661.55 203.96 o 2 6 0 4194.14 3956.68 155.53 o 4 6 0 6281.25 6395.29 199.93 o 6 6 0 7608.71 7917.83 248.58 o 8 6 0 5968.30 5995.08 305.36 o 10 6 0 5162.81 4603.04 296.77 o 1 1 1 13032.70 13034.58 134.53 o 2 1 1 216.35 259.72 17.37 o 3 1 1 9265.08 9439.21 116.23 o 4 1 1 32645.71 36615.65 429.37 o 5 1 1 27460.20 28708.36 354.21 o 6 1 1 4581.64 4780.53 66.19 o 7 1 1 4915.18 4814.98 68.58 o 8 1 1 374.46 471.58 33.43 o 9 1 1 10924.35 11566.96 171.66 o 10 1 1 226.13 170.89 37.45 o 11 1 1 2751.10 2654.20 64.41 o 12 1 1 476.12 373.35 38.21 o 13 1 1 2198.62 2100.91 56.06 o 14 1 1 0.97 0.68 47.06 o 15 1 1 1470.56 1529.41 61.73 o 16 1 1 40.49 46.49 51.93 o 17 1 1 2170.25 2452.20 75.95 o 18 1 1 35.43 137.55 57.17 o 19 1 1 1159.53 1230.89 70.77 o 20 1 1 1297.79 1459.18 75.44 o 21 1 1 354.81 447.16 87.74 o 22 1 1 38.88 130.65 75.73 o 23 1 1 628.20 732.83 83.69 o 24 1 1 19.94 11.40 88.55 o 25 1 1 61.02 65.45 92.47 o 0 2 1 2119.93 1812.13 40.02 o 1 2 1 228.43 165.21 16.25 o 2 2 1 54.54 58.96 17.11 o 3 2 1 8.62 23.99 18.60 o 4 2 1 14029.82 14565.76 194.95 o 5 2 1 59.35 93.93 26.11 o 6 2 1 13393.35 14022.67 213.75 o 7 2 1 0.02 -28.96 28.96 o 8 2 1 13500.03 13825.94 214.13 o 9 2 1 3635.17 3643.33 75.54 o 10 2 1 8022.63 7855.26 137.26 o 11 2 1 68.45 54.90 37.58 o 12 2 1 374.86 312.92 46.05 o 13 2 1 270.59 277.00 49.23 o 14 2 1 290.15 325.92 52.42 o 15 2 1 1016.79 1087.36 64.38 o 16 2 1 132.30 90.57 51.17 o 17 2 1 64.48 69.82 55.38 o 18 2 1 770.93 750.97 63.42 o 19 2 1 37.46 45.44 67.78 o 20 2 1 517.81 418.41 79.80 o 21 2 1 18.07 -29.26 76.87 o 22 2 1 866.10 926.01 88.61 o 23 2 1 214.63 135.95 91.33 o 24 2 1 469.04 558.28 99.92 o 1 3 1 10.47 -19.37 19.63 o 2 3 1 569.08 629.65 23.99 o 3 3 1 1119.61 1048.40 29.24 o 4 3 1 60.14 34.58 20.89 o 5 3 1 49.45 42.78 21.94 o 6 3 1 39.83 29.45 25.98 o 7 3 1 993.60 988.11 39.18 o 8 3 1 500.94 498.46 37.16 o 9 3 1 695.92 682.73 40.61 o 10 3 1 419.16 458.39 41.28 o 11 3 1 4563.38 4381.92 88.00 o 12 3 1 250.70 265.30 53.38 o 13 3 1 151.31 175.62 56.15 o 14 3 1 211.27 155.12 57.86 o 15 3 1 1.47 -60.78 60.78 o 16 3 1 31.99 22.38 69.32 o 17 3 1 17.74 -27.42 70.35 o 18 3 1 38.58 6.36 78.79 o 19 3 1 103.03 162.35 75.86 o 20 3 1 64.56 203.00 84.49 o 21 3 1 16.49 -34.49 90.57 o 22 3 1 0.09 96.64 97.26 o 0 4 1 12506.43 12826.32 217.87 o 1 4 1 1.69 29.98 31.38 o 2 4 1 8797.38 8555.86 105.97 o 3 4 1 981.40 1043.91 36.74 o 4 4 1 2459.37 2411.54 44.45 o 5 4 1 777.50 762.70 37.67 o 6 4 1 2500.81 2448.32 55.81 o 7 4 1 21.00 84.41 38.40 o 8 4 1 1568.95 1423.58 54.13 o 9 4 1 158.36 132.02 41.28 o 10 4 1 976.52 933.01 53.45 o 11 4 1 50.41 53.85 50.99 o 12 4 1 2794.94 2806.69 102.86 o 13 4 1 66.59 129.75 63.46 o 14 4 1 3725.20 3717.46 142.14 o 15 4 1 405.06 468.30 79.58 o 16 4 1 1972.39 1914.12 107.95 o 17 4 1 40.48 3.74 77.12 o 18 4 1 277.91 273.09 100.15 o 19 4 1 1.25 112.22 87.48 o 20 4 1 264.10 262.25 94.79 o 1 5 1 1184.41 1036.88 94.92 o 2 5 1 5.25 50.43 57.81 o 3 5 1 1264.08 1244.77 81.96 o 4 5 1 102.53 137.66 59.86 o 5 5 1 549.75 457.82 63.40 o 6 5 1 24.53 28.72 60.31 o 7 5 1 143.28 96.76 62.43 o 8 5 1 444.87 553.11 68.31 o 9 5 1 659.23 564.26 70.22 o 10 5 1 489.89 435.66 69.74 o 11 5 1 318.78 346.62 71.54 o 12 5 1 0.12 -29.66 71.02 o 13 5 1 447.73 350.18 80.42 o 14 5 1 119.66 15.69 81.50 o 15 5 1 114.12 62.88 84.56 o 16 5 1 326.78 367.86 95.51 o 0 6 1 136.21 -6.92 108.35 o 1 6 1 96.71 106.24 69.43 o 2 6 1 531.21 637.78 74.80 o 3 6 1 167.93 108.92 70.20 o 4 6 1 362.03 397.53 74.41 o 5 6 1 16.26 -10.21 70.48 o 6 6 1 1203.55 1243.34 84.10 o 7 6 1 10.67 -73.20 73.20 o 8 6 1 783.64 631.22 115.79 o 9 6 1 69.35 91.65 77.54 o 10 6 1 460.59 449.52 83.05 o 0 0 2 5161.73 4466.04 151.26 o 1 0 2 312.69 368.24 27.36 o 2 0 2 1.69 247.33 22.20 o 3 0 2 559.05 690.25 38.72 o 4 0 2 8214.79 8613.22 152.01 o 5 0 2 3656.56 3508.05 76.06 o 6 0 2 9498.62 9133.01 175.01 o 7 0 2 549.96 488.20 29.27 o 8 0 2 934.73 811.74 37.27 o 9 0 2 1071.98 1111.96 61.99 o 10 0 2 860.62 888.04 71.63 o 11 0 2 520.79 434.13 53.42 o 12 0 2 28.59 21.59 59.25 o 13 0 2 26.86 58.09 64.77 o 14 0 2 4714.44 4965.02 138.56 o 15 0 2 445.04 531.23 86.72 o 16 0 2 4.26 23.50 75.62 o 17 0 2 24.16 59.30 78.22 o 18 0 2 78.58 80.79 81.71 o 19 0 2 118.26 19.83 103.84 o 20 0 2 1452.45 1542.40 107.01 o 21 0 2 450.73 365.26 95.34 o 22 0 2 1235.05 1426.85 116.07 o 23 0 2 2.59 -49.99 104.63 o 24 0 2 490.51 233.76 112.06 o 25 0 2 145.82 39.31 128.56 o 1 1 2 36.22 45.87 13.31 o 2 1 2 618.56 644.32 19.39 o 3 1 2 11261.60 11115.90 121.67 o 4 1 2 6859.07 7383.04 82.28 o 5 1 2 14937.49 15379.56 161.59 o 6 1 2 790.49 733.16 26.68 o 7 1 2 7608.88 7226.17 94.21 o 8 1 2 747.71 817.21 35.55 o 9 1 2 119.60 275.86 36.62 o 10 1 2 3430.16 3743.46 73.24 o 11 1 2 1032.61 804.37 47.82 o 12 1 2 685.85 676.83 53.86 o 13 1 2 159.01 79.15 43.38 o 14 1 2 413.76 280.65 45.40 o 15 1 2 2828.26 2796.41 79.36 o 16 1 2 199.30 79.54 54.44 o 17 1 2 3469.66 3519.40 92.23 o 18 1 2 62.72 51.81 58.55 o 19 1 2 390.94 396.42 63.33 o 20 1 2 403.25 384.26 66.68 o 21 1 2 296.10 318.58 68.58 o 22 1 2 140.02 193.94 75.72 o 23 1 2 180.70 226.75 79.17 o 24 1 2 17.95 23.72 83.57 o 0 2 2 5377.62 4324.90 74.99 o 1 2 2 1.34 36.00 16.86 o 2 2 2 15715.34 14960.60 156.75 o 3 2 2 154.53 199.45 22.39 o 4 2 2 15914.51 14990.42 191.90 o 5 2 2 2758.29 3343.43 56.39 o 6 2 2 17158.38 16425.56 221.56 o 7 2 2 162.32 143.13 30.93 o 8 2 2 39558.50 41978.46 544.08 o 9 2 2 2755.24 2745.43 56.17 o 10 2 2 24525.76 26088.44 347.02 o 11 2 2 181.58 255.60 41.00 o 12 2 2 9844.62 10208.49 155.55 o 13 2 2 11.20 1.25 51.28 o 14 2 2 4286.34 4282.28 98.57 o 15 2 2 1560.48 1669.67 73.83 o 16 2 2 1504.36 1506.70 75.73 o 17 2 2 227.03 244.67 62.76 o 18 2 2 4036.53 4103.93 126.96 o 19 2 2 367.75 249.08 68.80 o 20 2 2 5768.55 5686.42 171.80 o 21 2 2 82.85 90.29 82.94 o 22 2 2 2803.80 3288.01 188.52 o 23 2 2 40.91 64.87 90.45 o 24 2 2 2574.62 2891.66 158.60 o 1 3 2 16607.82 14949.82 154.53 o 2 3 2 52.53 27.89 20.71 o 3 3 2 22492.46 22184.84 238.90 o 4 3 2 174.62 178.98 25.62 o 5 3 2 19198.99 19603.55 221.56 o 6 3 2 337.09 301.46 29.46 o 7 3 2 14710.78 14915.62 196.96 o 8 3 2 40.40 40.97 34.77 o 9 3 2 14143.00 14130.24 199.78 o 10 3 2 316.00 303.19 43.07 o 11 3 2 5078.37 4848.49 94.93 o 12 3 2 1670.61 1613.26 68.02 o 13 3 2 13454.18 13787.62 215.95 o 14 3 2 501.77 436.38 62.75 o 15 3 2 9823.10 10147.75 175.09 o 16 3 2 7.40 61.99 75.54 o 17 3 2 4772.07 4834.36 135.02 o 18 3 2 0.09 30.89 94.24 o 19 3 2 5440.91 5846.42 299.61 o 20 3 2 2.02 -15.55 88.49 o 21 3 2 2157.46 2246.42 123.81 o 22 3 2 49.41 36.83 96.68 o 0 4 2 10330.37 10171.39 171.80 o 1 4 2 132.97 163.50 29.03 o 2 4 2 3533.67 3272.20 59.97 o 3 4 2 9.31 36.82 25.61 o 4 4 2 3921.68 3702.31 75.35 o 5 4 2 689.17 695.68 39.17 o 6 4 2 1787.14 1639.30 48.70 o 7 4 2 1266.71 1317.58 54.40 o 8 4 2 2315.70 2267.05 70.06 o 9 4 2 0.31 -53.05 53.05 o 10 4 2 2658.49 2668.55 84.21 o 11 4 2 57.27 2.45 63.30 o 12 4 2 1784.59 1747.25 85.36 o 13 4 2 159.82 201.91 76.53 o 14 4 2 2879.80 3163.37 106.56 o 15 4 2 267.67 140.61 77.17 o 16 4 2 1072.45 1173.64 90.57 o 17 4 2 62.89 -29.26 90.78 o 18 4 2 2113.12 2142.43 120.46 o 19 4 2 355.36 225.85 103.72 o 1 5 2 472.88 340.81 59.46 o 2 5 2 353.64 414.33 64.81 o 3 5 2 7.72 0.23 56.73 o 4 5 2 127.31 238.84 60.02 o 5 5 2 152.07 128.62 64.53 o 6 5 2 298.61 279.99 62.44 o 7 5 2 477.98 435.94 65.32 o 8 5 2 25.65 79.52 63.56 o 9 5 2 1.21 -25.91 63.43 o 10 5 2 8.73 -13.96 65.73 o 11 5 2 57.76 -32.44 68.94 o 12 5 2 8.13 -11.87 71.79 o 13 5 2 121.53 143.70 78.11 o 14 5 2 2.28 -81.18 86.22 o 15 5 2 97.99 67.14 91.92 o 16 5 2 18.35 71.39 88.47 o 0 6 2 475.93 449.88 101.63 o 1 6 2 398.68 454.24 71.64 o 2 6 2 37.50 100.37 69.46 o 3 6 2 531.76 509.68 73.54 o 4 6 2 77.94 -43.05 68.15 o 5 6 2 35.33 42.34 71.49 o 6 6 2 0.71 -83.29 83.29 o 7 6 2 70.53 22.96 73.01 o 8 6 2 15.95 5.75 74.68 o 9 6 2 2.88 72.10 76.66 o 10 6 2 162.03 161.16 80.62 o 1 1 3 6354.69 6729.44 66.34 o 2 1 3 1899.60 1901.02 27.89 o 3 1 3 2017.38 1896.32 31.67 o 4 1 3 521.22 489.10 22.24 o 5 1 3 3917.92 3326.20 46.39 o 6 1 3 2997.55 3169.44 51.67 o 7 1 3 2431.98 2218.14 44.93 o 8 1 3 6.42 -1.56 31.25 o 9 1 3 4742.23 4377.24 78.80 o 10 1 3 224.60 215.69 40.12 o 11 1 3 231.31 129.01 42.49 o 12 1 3 7.30 -45.23 45.23 o 13 1 3 4431.69 4530.94 101.98 o 14 1 3 23.32 -24.55 55.84 o 15 1 3 2748.35 2712.33 87.93 o 16 1 3 9.59 -55.11 55.11 o 17 1 3 1682.94 1642.82 70.95 o 18 1 3 466.56 444.11 62.92 o 19 1 3 4228.96 4419.12 146.65 o 20 1 3 2.34 -34.81 69.10 o 21 1 3 2235.09 2227.96 91.19 o 22 1 3 16.51 81.45 73.72 o 23 1 3 693.88 909.26 86.51 o 24 1 3 0.36 36.64 83.48 o 0 2 3 2006.03 1856.40 44.10 o 1 2 3 2044.25 2093.73 33.21 o 2 2 3 114.67 205.06 22.12 o 3 2 3 271.45 381.15 36.76 o 4 2 3 4916.67 4727.47 68.02 o 5 2 3 252.69 279.73 31.71 o 6 2 3 3787.38 3390.78 62.07 o 7 2 3 16.85 -26.85 31.59 o 8 2 3 2610.43 2245.76 55.58 o 9 2 3 273.10 204.08 37.81 o 10 2 3 1397.09 1272.19 49.32 o 11 2 3 907.52 956.54 52.76 o 12 2 3 162.67 87.17 47.05 o 13 2 3 1076.40 1098.37 57.79 o 14 2 3 2185.60 2207.89 76.35 o 15 2 3 232.53 227.00 60.30 o 16 2 3 1747.92 1684.07 78.45 o 17 2 3 0.01 -63.77 63.77 o 18 2 3 2561.81 2614.37 124.26 o 19 2 3 79.48 -12.75 74.77 o 20 2 3 892.33 987.09 90.03 o 21 2 3 371.58 346.73 86.84 o 22 2 3 1111.17 1320.83 128.88 o 23 2 3 16.44 -72.17 107.93 o 1 3 3 3936.01 4006.05 54.31 o 2 3 3 546.34 497.70 25.04 o 3 3 3 1490.19 1466.23 34.82 o 4 3 3 1401.80 1416.80 36.32 o 5 3 3 491.05 399.75 31.22 o 6 3 3 2084.99 2230.93 51.31 o 7 3 3 839.09 779.89 41.10 o 8 3 3 3.70 -10.28 36.51 o 9 3 3 403.86 372.21 42.55 o 10 3 3 193.94 189.04 45.80 o 11 3 3 271.07 280.44 54.00 o 12 3 3 1345.11 1363.59 66.88 o 13 3 3 1425.19 1342.20 74.96 o 14 3 3 230.21 154.67 92.75 o 15 3 3 2340.90 2160.10 88.16 o 16 3 3 74.71 26.87 78.81 o 17 3 3 17.44 101.87 79.88 o 18 3 3 441.31 435.84 89.24 o 19 3 3 75.29 59.65 84.57 o 20 3 3 547.63 468.48 93.51 o 21 3 3 169.64 60.70 94.01 o 22 3 3 2.91 -33.64 104.09 o 0 4 3 2974.41 2974.10 69.97 o 1 4 3 0.02 23.44 25.76 o 2 4 3 6280.46 6237.52 77.68 o 3 4 3 101.36 91.55 32.49 o 4 4 3 2664.42 2608.38 70.93 o 5 4 3 0.73 -5.05 38.23 o 6 4 3 19.01 53.60 43.82 o 7 4 3 589.82 605.84 52.32 o 8 4 3 25.28 18.33 49.49 o 9 4 3 2.34 29.89 52.46 o 10 4 3 2833.19 2654.89 85.80 o 11 4 3 28.39 151.27 63.75 o 12 4 3 3380.02 3305.17 114.58 o 13 4 3 38.79 27.35 72.98 o 14 4 3 1276.86 1376.94 95.68 o 15 4 3 385.97 365.66 88.60 o 16 4 3 2753.79 2684.21 110.34 o 17 4 3 30.77 5.28 84.06 o 18 4 3 2416.32 2258.12 123.25 o 19 4 3 31.18 58.91 116.68 o 1 5 3 4.57 29.56 59.62 o 2 5 3 69.01 46.17 54.84 o 3 5 3 248.35 216.19 57.10 o 4 5 3 106.04 86.28 57.77 o 5 5 3 738.74 613.14 63.24 o 6 5 3 1.17 -70.73 70.73 o 7 5 3 988.98 944.08 84.25 o 8 5 3 0.79 -17.99 62.03 o 9 5 3 817.63 685.90 75.89 o 10 5 3 5.08 -41.75 70.55 o 11 5 3 1091.76 979.07 84.64 o 12 5 3 104.65 46.38 81.08 o 13 5 3 360.34 346.02 87.76 o 14 5 3 5.14 20.26 102.43 o 15 5 3 225.33 51.87 105.12 o 16 5 3 95.36 88.04 109.40 o 0 6 3 7.36 -89.74 89.74 o 1 6 3 22.45 72.29 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