#------------------------------------------------------------------------------ #$Date: 2017-03-07 08:57:36 +0200 (Tue, 07 Mar 2017) $ #$Revision: 194035 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020733.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_2020733 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.1710 _cell_length_b 13.1710 _cell_length_c 29.5240 _exptl_crystal_F_000 2271.93 _reflns_d_resolution_high 0.8295 _cod_data_source_file fm30483sup7.hkl _cod_data_source_block 3 _shelx_title ' x P 41 21 2 R = 0.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.95 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+3/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-x+1/2, y+1/2, -z+1/4' '-y, -x, -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 1 1 0 16927.33 16458.72 360.38 o 0 2 0 5739.23 6285.93 116.57 o 1 2 0 4363.88 5262.44 240.88 o 2 2 0 19621.71 20070.43 549.51 o 1 3 0 1424.31 1714.00 80.19 o 2 3 0 7145.05 6705.87 453.22 o 3 3 0 1563.27 1411.01 52.20 o 0 4 0 153.19 171.02 18.51 o 1 4 0 6485.87 5983.39 246.01 o 2 4 0 223.08 236.99 16.75 o 3 4 0 495.84 465.84 30.81 o 4 4 0 32887.54 33192.56 215.58 o 1 5 0 323.59 278.49 33.57 o 2 5 0 669.44 560.84 25.23 o 3 5 0 28.64 27.32 16.68 o 4 5 0 13018.66 12709.77 730.14 o 5 5 0 3659.36 4045.90 117.90 o 0 6 0 1755.46 1685.60 42.87 o 1 6 0 4265.47 4178.68 85.93 o 2 6 0 10548.17 11169.83 93.33 o 3 6 0 3.38 10.95 18.40 o 4 6 0 332.73 312.94 28.16 o 5 6 0 344.07 385.25 30.61 o 6 6 0 460.66 500.11 72.17 o 1 7 0 56.83 75.86 22.19 o 2 7 0 980.21 957.39 37.53 o 3 7 0 361.08 351.54 35.07 o 4 7 0 138.42 131.02 25.69 o 5 7 0 581.70 544.10 36.19 o 6 7 0 767.08 679.65 41.92 o 7 7 0 662.28 613.16 63.48 o 0 8 0 2873.31 3020.96 198.02 o 1 8 0 304.96 356.50 31.32 o 2 8 0 172.82 195.95 25.94 o 3 8 0 350.82 358.33 34.62 o 4 8 0 616.99 582.43 37.30 o 5 8 0 163.94 176.13 31.33 o 6 8 0 76.25 82.86 30.33 o 7 8 0 235.42 230.76 41.42 o 8 8 0 457.44 520.18 73.07 o 1 9 0 86.38 86.12 27.51 o 2 9 0 1.66 47.45 46.56 o 3 9 0 193.35 207.82 34.76 o 4 9 0 413.38 412.64 36.30 o 5 9 0 365.27 353.40 59.47 o 6 9 0 168.19 271.62 67.47 o 7 9 0 669.31 705.46 90.89 o 8 9 0 1122.42 1133.91 61.78 o 9 9 0 286.98 261.51 66.59 o 0 10 0 341.54 379.52 42.33 o 1 10 0 0.03 16.02 29.47 o 2 10 0 425.82 364.54 37.41 o 3 10 0 8.32 42.87 29.03 o 4 10 0 15.03 70.13 45.41 o 5 10 0 66.12 50.50 34.65 o 6 10 0 243.93 298.69 38.95 o 7 10 0 797.93 662.64 51.79 o 8 10 0 153.19 183.95 104.82 o 9 10 0 589.75 541.24 48.78 o 10 10 0 213.70 182.58 64.25 o 1 11 0 212.87 232.86 38.76 o 2 11 0 856.71 848.13 49.25 o 3 11 0 1161.76 1279.03 59.62 o 4 11 0 0.55 45.87 32.46 o 5 11 0 610.52 612.60 64.69 o 6 11 0 32.29 93.09 36.30 o 7 11 0 18.69 16.37 36.23 o 8 11 0 118.05 62.07 55.23 o 9 11 0 28.34 37.55 39.45 o 10 11 0 411.58 338.01 48.58 o 11 11 0 0.01 106.29 55.86 o 0 12 0 506.58 414.71 52.21 o 1 12 0 46.91 64.88 40.22 o 2 12 0 226.46 190.42 59.65 o 3 12 0 148.93 100.75 41.21 o 4 12 0 43.94 23.16 41.99 o 5 12 0 100.83 123.66 35.30 o 6 12 0 2.81 12.12 39.42 o 7 12 0 46.80 30.61 36.67 o 8 12 0 167.45 167.33 41.30 o 9 12 0 0.08 44.94 36.81 o 10 12 0 63.22 75.30 40.02 o 1 13 0 83.66 79.40 42.62 o 2 13 0 19.74 50.82 48.41 o 3 13 0 8.23 29.66 40.93 o 4 13 0 409.31 400.05 125.25 o 5 13 0 345.47 427.85 53.47 o 6 13 0 0.51 45.54 38.29 o 7 13 0 232.93 205.91 40.84 o 8 13 0 9.98 12.97 40.65 o 9 13 0 54.05 71.22 39.91 o 0 14 0 96.11 162.37 79.84 o 1 14 0 0.28 1.97 39.19 o 2 14 0 5.88 56.43 40.27 o 3 14 0 2.01 39.84 41.77 o 4 14 0 11.68 54.69 37.88 o 5 14 0 0.94 22.30 39.23 o 6 14 0 53.93 77.37 40.84 o 7 14 0 0.66 36.55 38.61 o 1 15 0 2.41 61.78 40.73 o 2 15 0 85.17 75.48 41.21 o 3 15 0 68.09 45.64 44.24 o 4 15 0 206.41 237.30 44.43 o 5 15 0 12.45 9.31 38.64 o 0 1 1 14840.82 15341.54 217.05 o 1 1 1 304.60 494.12 18.46 o -1 2 1 449.54 436.92 15.88 o 0 2 1 9606.24 10702.82 608.13 o 1 2 1 406.52 437.88 31.50 o 2 2 1 6994.51 6638.29 320.12 o -2 3 1 7455.93 7629.46 327.12 o -1 3 1 6147.25 6189.43 315.78 o 0 3 1 48165.41 43114.99 669.79 o 1 3 1 6079.37 5907.52 52.01 o 2 3 1 7661.82 7791.03 67.32 o 3 3 1 1145.30 1159.24 65.20 o -3 4 1 9785.17 9928.66 225.74 o -2 4 1 1775.52 1663.29 44.86 o -1 4 1 11732.59 11389.26 316.48 o 0 4 1 0.58 1091.49 290.79 o 1 4 1 11619.51 11073.99 76.50 o 2 4 1 1715.00 1545.84 36.72 o 3 4 1 9809.94 9757.27 79.56 o 4 4 1 498.18 364.61 37.87 o -4 5 1 3328.50 3367.75 58.96 o -3 5 1 234.03 207.07 22.11 o -2 5 1 346.66 392.99 29.56 o -1 5 1 3686.58 3615.03 245.05 o 0 5 1 1056.41 1043.88 80.35 o 1 5 1 3685.51 3508.99 163.39 o 2 5 1 342.46 380.25 22.66 o 3 5 1 236.93 256.43 24.79 o 4 5 1 3350.19 3446.08 122.14 o 5 5 1 91.51 136.68 24.82 o -5 6 1 2852.05 3016.14 62.95 o -4 6 1 77.73 99.25 21.27 o -3 6 1 44.56 23.04 22.69 o -2 6 1 770.55 706.71 48.48 o -1 6 1 437.50 450.04 37.44 o 0 6 1 385.78 344.29 31.55 o 1 6 1 447.70 420.17 26.13 o 2 6 1 706.46 586.60 31.20 o 3 6 1 46.90 13.26 21.34 o 4 6 1 81.34 67.13 21.40 o 5 6 1 2876.79 3205.78 64.10 o 6 6 1 1602.83 1659.19 65.52 o -6 7 1 1164.40 1200.26 49.06 o -5 7 1 1226.59 1333.32 65.04 o -4 7 1 1285.77 1190.93 43.69 o -3 7 1 1168.20 1106.94 106.07 o -2 7 1 183.59 173.07 29.54 o -1 7 1 1227.18 1203.93 57.65 o 0 7 1 1379.23 1331.51 114.32 o 1 7 1 1206.53 1188.14 39.71 o 2 7 1 183.25 192.11 25.33 o 3 7 1 1200.59 1106.31 41.35 o 4 7 1 1293.66 1188.07 43.17 o 5 7 1 1226.56 1210.80 46.72 o 6 7 1 1127.07 1224.09 48.61 o 7 7 1 1570.56 1740.16 69.52 o -7 8 1 385.71 380.80 50.42 o -6 8 1 102.19 67.85 48.81 o -5 8 1 477.75 566.14 37.86 o -4 8 1 828.10 876.38 41.72 o -3 8 1 42.33 64.86 55.95 o -2 8 1 1168.47 1126.68 86.19 o -1 8 1 419.59 492.61 78.94 o 0 8 1 596.31 655.06 42.15 o 1 8 1 425.26 550.25 32.89 o 2 8 1 1177.89 1246.02 92.80 o 3 8 1 44.23 19.27 25.50 o 4 8 1 830.09 810.92 76.28 o 5 8 1 480.63 476.87 38.93 o 6 8 1 98.23 119.29 92.11 o 7 8 1 381.50 363.51 63.58 o 8 8 1 38.34 43.53 43.68 o -8 9 1 211.46 245.20 54.18 o -7 9 1 762.05 751.17 47.93 o -6 9 1 13.19 56.13 30.36 o -5 9 1 92.90 106.74 31.93 o -4 9 1 1249.18 1108.33 54.17 o -3 9 1 1.93 41.60 28.27 o -2 9 1 216.40 219.90 30.43 o -1 9 1 381.84 313.00 34.84 o 0 9 1 110.04 80.10 24.30 o 1 9 1 363.34 372.69 35.43 o 2 9 1 214.38 206.70 34.98 o 3 9 1 2.15 52.73 26.29 o 4 9 1 1222.35 1096.46 52.15 o 5 9 1 98.64 81.44 55.96 o 6 9 1 11.86 37.85 30.86 o 7 9 1 752.12 760.37 49.65 o 8 9 1 216.55 211.19 43.00 o 9 9 1 86.29 123.35 41.64 o -9 10 1 105.00 125.23 37.87 o -8 10 1 19.92 73.29 57.48 o -7 10 1 415.55 473.70 43.63 o -6 10 1 16.41 28.94 33.72 o -5 10 1 155.64 125.87 38.67 o -4 10 1 106.21 111.22 34.84 o -3 10 1 82.52 30.36 34.74 o -2 10 1 824.42 733.91 94.11 o -1 10 1 201.17 229.12 35.17 o 0 10 1 192.28 218.92 32.72 o 1 10 1 204.68 193.69 34.66 o 2 10 1 820.14 832.93 120.13 o 3 10 1 78.26 47.04 32.54 o 4 10 1 104.21 46.88 35.31 o 5 10 1 145.76 199.49 37.61 o 6 10 1 17.71 35.22 34.60 o 7 10 1 423.70 474.47 44.99 o 8 10 1 19.86 22.97 37.28 o 9 10 1 104.75 125.81 36.19 o 10 10 1 12.86 28.14 39.75 o -10 11 1 9.97 23.04 37.78 o -9 11 1 63.13 14.19 38.77 o -8 11 1 251.47 188.84 52.04 o -7 11 1 167.58 238.39 39.59 o -6 11 1 267.90 362.15 41.42 o -5 11 1 243.53 221.53 40.18 o -4 11 1 118.73 160.77 36.22 o -3 11 1 938.60 916.55 53.95 o -2 11 1 212.60 204.83 37.94 o -1 11 1 486.66 559.13 137.58 o 0 11 1 301.99 333.49 29.37 o 1 11 1 485.55 460.62 47.32 o 2 11 1 212.97 183.86 37.49 o 3 11 1 944.40 972.21 54.43 o 4 11 1 117.00 203.29 79.06 o 5 11 1 251.73 153.25 43.10 o 6 11 1 268.06 204.88 45.73 o 7 11 1 171.24 182.66 38.36 o 8 11 1 255.98 237.39 102.29 o 9 11 1 61.57 29.98 39.60 o 10 11 1 9.16 31.81 39.28 o 11 11 1 0.03 53.25 35.77 o -10 12 1 3.86 76.57 33.79 o -9 12 1 52.02 77.94 37.53 o -8 12 1 27.80 42.38 40.54 o -7 12 1 145.29 159.02 41.18 o -6 12 1 4.33 36.03 36.27 o -5 12 1 107.71 63.53 43.07 o -4 12 1 211.80 119.00 45.82 o -3 12 1 424.39 401.44 47.73 o -2 12 1 6.09 53.86 39.00 o -1 12 1 153.73 83.76 59.80 o 0 12 1 160.58 143.58 31.30 o 1 12 1 151.80 140.71 41.64 o 2 12 1 5.36 45.91 37.30 o 3 12 1 417.26 393.30 47.68 o 4 12 1 221.79 126.13 42.73 o 5 12 1 106.69 79.82 41.18 o 6 12 1 5.54 47.81 39.29 o 7 12 1 144.94 172.87 39.71 o 8 12 1 27.64 101.61 35.78 o 9 12 1 51.54 133.20 34.69 o 10 12 1 4.25 10.52 34.37 o -9 13 1 35.12 79.55 35.60 o -8 13 1 48.14 19.98 39.69 o -7 13 1 16.24 17.71 36.45 o -6 13 1 45.70 75.16 38.81 o -5 13 1 8.88 46.62 41.25 o -4 13 1 403.62 303.58 49.00 o -3 13 1 672.42 680.15 153.62 o -2 13 1 207.12 215.08 41.48 o -1 13 1 229.14 214.81 45.33 o 0 13 1 0.60 63.82 34.46 o 1 13 1 218.52 198.97 45.24 o 2 13 1 205.48 206.61 69.86 o 3 13 1 670.21 607.88 56.83 o 4 13 1 405.54 235.03 53.11 o 5 13 1 8.55 16.50 39.97 o 6 13 1 46.78 58.82 39.64 o 7 13 1 15.70 62.14 40.47 o 8 13 1 45.37 36.40 40.63 o 9 13 1 34.80 80.57 35.74 o -7 14 1 11.63 35.79 39.16 o -6 14 1 35.40 77.11 36.34 o -5 14 1 54.25 97.16 39.46 o -4 14 1 93.00 45.21 43.71 o -3 14 1 20.42 45.56 43.97 o -2 14 1 122.33 172.89 114.13 o -1 14 1 291.49 367.59 92.38 o 0 14 1 48.81 66.32 31.04 o 1 14 1 290.01 332.88 50.65 o 2 14 1 118.96 72.85 46.60 o 3 14 1 20.79 9.01 40.48 o 4 14 1 94.53 58.85 42.64 o 5 14 1 57.77 23.36 41.03 o 6 14 1 35.33 77.43 38.22 o 7 14 1 12.07 35.21 39.01 o -5 15 1 37.41 42.38 39.38 o -4 15 1 17.70 11.17 40.07 o -3 15 1 86.66 82.92 44.24 o -2 15 1 8.25 17.27 41.12 o -1 15 1 199.68 235.91 43.40 o 0 15 1 195.09 216.95 34.49 o 1 15 1 196.73 287.74 52.39 o 2 15 1 9.19 37.86 42.28 o 3 15 1 84.40 96.22 42.71 o 4 15 1 17.31 32.91 42.83 o 5 15 1 37.39 61.83 38.89 o 0 1 2 829.86 1059.45 277.56 o 1 1 2 6.70 15.08 46.24 o -1 2 2 8659.31 9652.12 309.83 o 0 2 2 0.19 13.62 9.27 o 1 2 2 8728.88 9551.23 75.95 o 2 2 2 11161.86 12386.44 502.22 o -2 3 2 51877.48 48115.98 1704.95 o -1 3 2 21861.48 22140.91 1330.09 o 0 3 2 22136.26 18786.21 352.67 o 1 3 2 21558.85 22292.57 1788.64 o 2 3 2 52250.55 46852.07 655.31 o 3 3 2 24758.97 25964.15 523.75 o -3 4 2 918.73 845.52 30.62 o -2 4 2 1274.43 1326.64 107.40 o -1 4 2 1903.26 1819.77 71.59 o 0 4 2 2870.82 2615.30 68.54 o 1 4 2 1918.91 1811.80 36.20 o 2 4 2 1267.73 1181.28 34.15 o 3 4 2 875.21 814.88 31.78 o 4 4 2 450.07 602.66 28.21 o -4 5 2 7380.66 7854.08 306.37 o -3 5 2 8272.98 8651.16 301.34 o -2 5 2 1632.03 1527.35 96.84 o -1 5 2 4424.24 4294.78 178.97 o 0 5 2 3612.70 3244.25 102.85 o 1 5 2 4307.43 4401.41 54.34 o 2 5 2 1664.36 1449.64 140.24 o 3 5 2 8272.51 8416.46 504.16 o 4 5 2 7440.60 7774.05 352.15 o 5 5 2 305.86 273.49 29.30 o -5 6 2 727.02 715.97 37.19 o -4 6 2 219.72 230.85 25.36 o -3 6 2 1654.62 1577.48 45.48 o -2 6 2 5981.57 6459.06 131.22 o -1 6 2 2906.75 2847.70 114.05 o 0 6 2 1784.07 1530.57 75.88 o 1 6 2 2821.03 2850.17 103.32 o 2 6 2 5935.97 6427.59 310.37 o 3 6 2 1666.07 1660.23 100.59 o 4 6 2 224.89 201.10 24.14 o 5 6 2 739.09 792.48 38.97 o 6 6 2 2282.94 2344.87 61.01 o -6 7 2 378.52 405.39 36.04 o -5 7 2 798.99 813.30 106.71 o -4 7 2 678.59 674.61 39.41 o -3 7 2 896.38 879.71 38.81 o -2 7 2 1394.42 1413.17 53.02 o -1 7 2 187.22 211.98 24.37 o 0 7 2 31.52 24.81 22.32 o 1 7 2 182.84 166.24 24.92 o 2 7 2 1337.46 1309.28 43.27 o 3 7 2 864.84 982.01 56.27 o 4 7 2 671.33 595.56 54.40 o 5 7 2 803.92 768.88 40.87 o 6 7 2 390.81 439.55 34.92 o 7 7 2 2360.49 2347.18 135.50 o -7 8 2 1031.52 993.48 166.94 o -6 8 2 207.00 187.81 60.24 o -5 8 2 231.68 271.22 32.89 o -4 8 2 3031.35 3094.24 135.97 o -3 8 2 151.55 134.26 27.98 o -2 8 2 81.92 103.33 26.05 o -1 8 2 1211.14 1265.80 104.19 o 0 8 2 4.71 11.06 19.10 o 1 8 2 1208.23 1269.33 124.13 o 2 8 2 76.81 115.34 45.33 o 3 8 2 165.20 177.84 27.06 o 4 8 2 3043.05 2960.77 102.25 o 5 8 2 217.96 198.40 32.94 o 6 8 2 215.83 192.82 40.68 o 7 8 2 1040.30 1032.54 68.79 o 8 8 2 102.15 114.65 42.85 o -8 9 2 10.19 35.47 34.49 o -7 9 2 110.46 85.81 33.80 o -6 9 2 119.17 57.81 35.38 o -5 9 2 0.23 48.80 28.83 o -4 9 2 505.20 457.79 38.22 o -3 9 2 453.65 431.47 37.90 o -2 9 2 69.42 64.71 36.28 o -1 9 2 165.07 180.74 31.88 o 0 9 2 1207.69 1323.99 36.49 o 1 9 2 159.56 141.75 39.13 o 2 9 2 73.48 95.45 27.31 o 3 9 2 460.25 493.71 36.54 o 4 9 2 501.74 480.69 40.06 o 5 9 2 0.33 22.11 30.50 o 6 9 2 125.86 158.23 34.08 o 7 9 2 105.25 142.66 68.46 o 8 9 2 8.20 40.92 34.71 o 9 9 2 2.79 25.70 39.25 o -9 10 2 39.75 52.24 35.00 o -8 10 2 53.75 58.76 36.48 o -7 10 2 26.00 63.83 35.81 o -6 10 2 23.65 57.12 33.23 o -5 10 2 240.21 264.62 45.65 o -4 10 2 462.91 370.73 55.05 o -3 10 2 481.02 439.63 43.90 o -2 10 2 430.14 548.05 42.46 o -1 10 2 1005.32 996.48 48.91 o 0 10 2 569.74 465.48 40.66 o 1 10 2 1009.54 979.71 49.82 o 2 10 2 429.55 453.45 63.54 o 3 10 2 479.85 409.21 71.02 o 4 10 2 456.08 484.43 50.87 o 5 10 2 227.37 242.13 43.73 o 6 10 2 24.67 15.28 34.42 o 7 10 2 29.62 94.74 35.44 o 8 10 2 56.40 161.09 36.33 o 9 10 2 39.55 48.38 41.42 o 10 10 2 145.61 134.56 40.05 o -10 11 2 19.87 28.02 34.47 o -9 11 2 3.67 39.98 37.28 o -8 11 2 9.49 30.35 34.62 o -7 11 2 189.61 221.98 41.35 o -6 11 2 34.64 40.39 35.85 o -5 11 2 252.42 277.54 71.57 o -4 11 2 733.67 695.52 131.07 o -3 11 2 319.27 285.99 40.84 o -2 11 2 163.59 161.24 38.34 o -1 11 2 14.88 50.12 35.44 o 0 11 2 1.64 26.12 26.88 o 1 11 2 13.97 39.13 32.24 o 2 11 2 160.50 162.31 39.93 o 3 11 2 309.86 350.73 39.33 o 4 11 2 740.71 659.93 49.58 o 5 11 2 256.12 321.76 42.95 o 6 11 2 35.25 62.82 36.58 o 7 11 2 200.16 244.48 42.96 o 8 11 2 9.09 17.30 35.30 o 9 11 2 3.80 72.68 38.56 o 10 11 2 18.86 46.55 36.99 o 11 11 2 117.58 145.72 36.42 o -10 12 2 33.25 56.24 34.68 o -9 12 2 3.06 42.15 37.21 o -8 12 2 85.57 44.45 42.81 o -7 12 2 132.21 84.11 40.50 o -6 12 2 38.92 50.08 38.28 o -5 12 2 15.28 16.24 37.98 o -4 12 2 441.71 384.09 47.87 o -3 12 2 579.68 608.57 47.61 o -2 12 2 147.10 170.65 58.99 o -1 12 2 138.94 189.20 39.94 o 0 12 2 719.31 644.10 67.88 o 1 12 2 135.91 205.12 39.17 o 2 12 2 149.39 127.27 38.39 o 3 12 2 574.07 526.32 65.43 o 4 12 2 448.78 480.96 49.19 o 5 12 2 16.24 19.29 39.30 o 6 12 2 39.67 43.95 37.41 o 7 12 2 131.66 160.63 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