#------------------------------------------------------------------------------ #$Date: 2017-03-07 08:57:36 +0200 (Tue, 07 Mar 2017) $ #$Revision: 194035 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020732.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_2020732 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.9800 _cell_length_b 12.9800 _cell_length_c 29.7340 _exptl_crystal_F_000 2136.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file fm30482sup6.hkl _cod_data_source_block 2 _shelx_title ' X in P2(1)2(1)2(1) New: P41212' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.74 _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 8390.74 9899.18 152.83 o 0 2 0 8.57 18.26 27.29 o 1 2 0 21873.51 21908.58 181.01 o 2 2 0 29537.87 29806.60 337.79 o 1 3 0 6.88 40.95 43.87 o 2 3 0 10804.51 10064.32 194.45 o 3 3 0 145.57 80.00 132.78 o 0 4 0 1235.31 1316.88 74.50 o 1 4 0 467.51 311.42 56.92 o 2 4 0 202.58 225.42 77.10 o 3 4 0 2116.71 1800.41 179.44 o 4 4 0 28498.67 29534.30 478.73 o 1 5 0 1.93 15.72 47.27 o 2 5 0 66.56 103.59 64.37 o 3 5 0 104.97 48.45 57.83 o 4 5 0 7183.57 7031.41 293.04 o 5 5 0 3297.96 3050.13 296.50 o 0 6 0 11.12 91.60 61.34 o 1 6 0 2888.67 2842.74 131.86 o 2 6 0 9588.11 10102.98 231.81 o 3 6 0 100.15 202.32 169.36 o 4 6 0 2.09 51.25 59.28 o 5 6 0 202.66 343.83 81.89 o 6 6 0 2211.70 1971.09 256.91 o 1 7 0 593.44 546.01 88.32 o 2 7 0 3296.32 3103.60 152.82 o 3 7 0 172.33 290.59 75.51 o 4 7 0 945.79 818.83 198.75 o 5 7 0 229.99 273.79 86.18 o 6 7 0 1908.83 1975.14 150.69 o 7 7 0 9.51 202.83 203.74 o 0 8 0 3668.28 4089.21 189.70 o 1 8 0 9.98 108.25 84.68 o 2 8 0 8.88 116.05 82.07 o 3 8 0 133.36 24.06 95.16 o 4 8 0 661.47 647.62 105.14 o 5 8 0 245.04 305.74 105.20 o 6 8 0 93.76 50.48 103.16 o 7 8 0 646.60 934.02 124.41 o 8 8 0 1278.52 992.76 227.83 o 1 9 0 77.99 136.88 79.20 o 2 9 0 38.37 61.58 87.69 o 3 9 0 5.25 89.46 95.42 o 4 9 0 25.57 36.30 93.95 o 5 9 0 545.95 644.19 266.76 o 6 9 0 60.12 58.68 96.41 o 7 9 0 403.25 577.76 117.29 o 8 9 0 506.50 510.42 123.68 o 9 9 0 2070.91 1750.84 203.42 o 0 10 0 137.63 426.65 110.64 o 1 10 0 9.44 105.66 106.33 o 2 10 0 742.64 772.47 148.70 o 3 10 0 1.58 216.82 138.48 o 4 10 0 19.56 71.46 105.68 o 5 10 0 7.73 101.00 91.06 o 6 10 0 273.93 77.14 120.78 o 7 10 0 698.76 386.77 133.54 o 8 10 0 321.79 509.94 112.12 o 9 10 0 16.94 84.63 102.66 o 10 10 0 509.14 374.57 138.68 o 1 11 0 143.89 55.66 120.08 o 2 11 0 66.94 199.41 92.82 o 3 11 0 1998.38 1720.73 183.24 o 4 11 0 29.04 116.09 115.21 o 5 11 0 845.00 937.68 138.65 o 6 11 0 19.14 65.10 108.91 o 7 11 0 316.95 139.79 117.79 o 8 11 0 4.36 95.33 102.91 o 9 11 0 39.70 77.63 99.58 o 10 11 0 140.25 93.28 74.69 o 0 12 0 91.23 11.66 123.69 o 1 12 0 180.68 85.56 130.51 o 2 12 0 390.67 587.27 311.71 o 3 12 0 504.69 353.16 129.85 o 4 12 0 190.89 206.69 118.07 o 5 12 0 18.15 78.30 101.15 o 6 12 0 13.92 134.38 94.61 o 7 12 0 14.51 226.74 106.77 o 8 12 0 46.48 174.27 99.77 o 9 12 0 0.12 54.61 87.43 o 1 13 0 1.86 192.57 129.44 o 2 13 0 10.66 116.78 110.37 o 3 13 0 70.56 176.75 113.18 o 4 13 0 1681.46 1517.31 162.50 o 5 13 0 36.93 187.33 101.31 o 6 13 0 17.77 317.55 88.30 o 7 13 0 69.87 166.77 85.06 o 8 13 0 6.93 66.71 82.61 o 0 14 0 128.13 132.75 127.54 o 1 14 0 6.20 196.00 93.13 o 2 14 0 184.04 264.74 153.51 o 3 14 0 7.27 64.02 97.47 o 4 14 0 68.63 90.77 95.83 o 5 14 0 69.35 103.61 80.63 o 6 14 0 61.12 59.28 88.47 o 1 15 0 17.18 28.52 94.12 o 2 15 0 20.43 88.08 86.01 o 3 15 0 230.41 265.12 100.95 o 0 1 1 22805.44 23870.82 565.15 o 1 1 1 300.61 299.95 54.75 o -1 2 1 518.17 540.17 42.94 o 0 2 1 7765.29 8338.60 451.70 o 1 2 1 549.91 615.44 69.71 o 2 2 1 1256.72 1239.69 62.70 o -2 3 1 3213.88 3038.70 98.34 o -1 3 1 472.45 410.50 51.83 o 0 3 1 16910.96 16531.66 225.14 o 1 3 1 490.14 635.16 53.67 o 2 3 1 3252.84 3045.48 101.33 o 3 3 1 334.23 393.19 54.56 o -3 4 1 8090.92 7837.00 176.81 o -2 4 1 1315.58 1429.98 126.03 o -1 4 1 2175.53 2195.04 178.71 o 0 4 1 7660.07 7067.08 296.00 o 1 4 1 2201.06 1981.86 83.55 o 2 4 1 1308.13 1257.51 81.07 o 3 4 1 8052.44 8120.51 180.39 o 4 4 1 4579.61 4558.06 152.05 o -4 5 1 3652.61 3749.56 192.99 o -3 5 1 514.32 422.37 71.45 o -2 5 1 770.50 733.34 69.86 o -1 5 1 774.00 716.01 74.18 o 0 5 1 92.34 27.11 56.40 o 1 5 1 785.28 669.89 69.91 o 2 5 1 755.45 742.34 216.95 o 3 5 1 525.83 686.80 70.51 o 4 5 1 3623.08 3448.12 147.80 o 5 5 1 233.53 224.75 80.46 o -5 6 1 2418.53 2722.38 279.81 o -4 6 1 80.40 31.02 73.79 o -3 6 1 244.35 378.91 66.70 o -2 6 1 581.28 641.26 74.43 o -1 6 1 607.73 755.74 81.75 o 0 6 1 2.06 26.50 38.74 o 1 6 1 623.53 543.32 75.36 o 2 6 1 570.98 494.00 75.14 o 3 6 1 232.90 344.95 78.03 o 4 6 1 77.39 69.16 64.79 o 5 6 1 2455.78 3112.07 443.53 o 6 6 1 1051.30 1467.88 186.09 o -6 7 1 1253.76 1182.82 170.65 o -5 7 1 381.83 649.11 115.34 o -4 7 1 299.69 262.60 84.62 o -3 7 1 1700.10 1895.55 224.34 o -2 7 1 304.84 347.71 84.31 o -1 7 1 639.26 570.99 115.62 o 0 7 1 431.23 579.06 157.05 o 1 7 1 618.82 585.32 140.77 o 2 7 1 310.27 295.47 72.95 o 3 7 1 1734.45 1860.13 126.86 o 4 7 1 289.97 386.08 81.12 o 5 7 1 382.66 332.27 136.65 o 6 7 1 1240.08 1152.65 134.33 o 7 7 1 385.95 221.35 126.92 o -7 8 1 417.12 435.78 179.73 o -6 8 1 89.44 162.06 140.45 o -5 8 1 768.70 847.25 116.51 o -4 8 1 232.78 281.89 97.99 o -3 8 1 276.70 191.16 87.41 o -2 8 1 675.26 823.57 107.00 o -1 8 1 296.14 359.61 97.28 o 0 8 1 791.85 906.99 259.93 o 1 8 1 304.07 435.19 180.18 o 2 8 1 685.03 739.93 98.23 o 3 8 1 278.38 202.95 83.08 o 4 8 1 243.92 319.47 109.85 o 5 8 1 751.80 736.68 115.51 o 6 8 1 89.91 56.81 96.65 o 7 8 1 402.47 473.08 138.87 o 8 8 1 47.13 139.67 110.66 o -8 9 1 239.52 515.36 189.32 o -7 9 1 800.28 622.86 138.82 o -6 9 1 68.90 100.24 111.71 o -5 9 1 82.95 298.03 93.48 o -4 9 1 1537.68 1490.67 244.32 o -3 9 1 174.54 81.31 90.99 o -2 9 1 270.86 320.88 91.74 o -1 9 1 634.34 564.91 156.25 o 0 9 1 26.08 110.65 78.92 o 1 9 1 615.52 424.52 98.53 o 2 9 1 268.29 299.59 102.28 o 3 9 1 173.92 72.20 91.25 o 4 9 1 1540.43 1540.96 212.00 o 5 9 1 86.11 183.88 161.93 o 6 9 1 73.75 157.40 97.81 o 7 9 1 793.67 853.74 201.18 o 8 9 1 253.49 296.50 125.14 o 9 9 1 19.83 243.09 94.87 o -9 10 1 145.24 91.06 122.01 o -8 10 1 7.98 198.49 97.42 o -7 10 1 349.53 682.48 117.01 o -6 10 1 133.33 206.42 197.34 o -5 10 1 29.85 128.41 113.60 o -4 10 1 27.62 173.90 122.81 o -3 10 1 158.12 169.59 90.77 o -2 10 1 1423.02 1264.77 197.09 o -1 10 1 381.12 399.43 108.47 o 0 10 1 5.98 37.89 75.13 o 1 10 1 381.26 224.11 156.66 o 2 10 1 1415.92 1396.89 210.62 o 3 10 1 154.88 178.83 143.73 o 4 10 1 28.46 349.95 136.98 o 5 10 1 31.41 20.96 95.23 o 6 10 1 128.39 97.53 115.67 o 7 10 1 363.88 366.34 130.68 o 8 10 1 8.33 160.32 113.25 o 9 10 1 145.81 11.73 109.99 o 10 10 1 2.11 23.35 105.21 o -10 11 1 49.30 92.60 99.47 o -9 11 1 35.96 219.40 100.20 o -8 11 1 174.22 353.81 103.98 o -7 11 1 71.74 46.44 117.50 o -6 11 1 334.23 418.09 121.77 o -5 11 1 101.97 219.78 143.21 o -4 11 1 44.81 190.96 112.05 o -3 11 1 487.36 605.65 211.45 o -2 11 1 452.39 551.28 128.56 o -1 11 1 602.92 331.69 116.36 o 0 11 1 252.61 172.76 120.28 o 1 11 1 602.09 892.72 155.41 o 2 11 1 449.91 502.12 104.37 o 3 11 1 490.05 414.01 152.20 o 4 11 1 47.33 97.32 108.60 o 5 11 1 104.20 55.53 97.36 o 6 11 1 343.36 387.16 106.10 o 7 11 1 69.54 120.06 99.11 o 8 11 1 174.53 192.50 107.60 o 9 11 1 35.43 114.13 96.34 o 10 11 1 51.51 47.61 93.97 o -9 12 1 35.09 89.43 96.10 o -8 12 1 90.46 117.12 106.07 o -7 12 1 244.77 231.38 198.85 o -6 12 1 11.17 229.60 137.00 o -5 12 1 86.17 212.01 110.25 o -4 12 1 596.86 535.52 129.45 o -3 12 1 261.87 267.95 237.49 o -2 12 1 36.21 283.03 114.98 o -1 12 1 95.16 110.92 118.90 o 0 12 1 1224.13 1049.78 236.34 o 1 12 1 91.45 86.41 106.88 o 2 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1215.41 85.90 o -1 5 2 2352.07 2322.34 244.68 o 0 5 2 1294.55 1215.81 79.08 o 1 5 2 2340.14 2494.59 108.22 o 2 5 2 1216.44 1039.13 89.58 o 3 5 2 10611.41 10439.58 223.53 o 4 5 2 2157.50 2142.62 123.23 o 5 5 2 240.13 350.97 75.08 o -5 6 2 1644.96 1693.84 156.55 o -4 6 2 187.98 148.35 70.11 o -3 6 2 2962.35 2754.37 198.88 o -2 6 2 3122.37 2868.64 265.85 o -1 6 2 856.38 854.41 86.72 o 0 6 2 50.39 79.75 46.19 o 1 6 2 810.66 719.55 73.87 o 2 6 2 3119.25 3449.19 136.93 o 3 6 2 2921.57 2960.07 191.13 o 4 6 2 200.79 256.40 71.56 o 5 6 2 1653.15 1906.88 121.96 o 6 6 2 908.84 991.56 115.71 o -6 7 2 681.44 663.94 117.93 o -5 7 2 679.24 664.74 114.07 o -4 7 2 1352.90 1451.13 163.98 o -3 7 2 366.50 355.50 153.66 o -2 7 2 615.24 521.69 92.55 o -1 7 2 700.93 442.51 82.04 o 0 7 2 99.12 123.97 66.65 o 1 7 2 698.73 816.16 101.19 o 2 7 2 611.14 660.60 82.58 o 3 7 2 358.69 496.48 82.12 o 4 7 2 1341.32 1368.57 118.80 o 5 7 2 701.40 698.59 107.14 o 6 7 2 689.37 728.80 140.04 o 7 7 2 1932.19 1900.12 242.05 o 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188.72 156.06 o -8 10 2 40.35 202.36 150.87 o -7 10 2 7.31 100.98 128.20 o -6 10 2 326.95 255.05 133.94 o -5 10 2 97.39 180.09 104.15 o -4 10 2 182.17 191.52 96.96 o -3 10 2 1418.02 1415.21 202.47 o -2 10 2 258.68 147.32 109.24 o -1 10 2 529.73 572.40 123.86 o 0 10 2 754.41 771.32 140.32 o 1 10 2 532.41 495.96 116.51 o 2 10 2 248.98 500.00 93.86 o 3 10 2 1424.85 1718.36 290.14 o 4 10 2 175.20 40.94 114.99 o 5 10 2 94.15 100.54 100.02 o 6 10 2 326.34 137.36 136.35 o 7 10 2 8.27 122.36 100.22 o 8 10 2 42.22 255.12 107.56 o 9 10 2 51.05 112.03 123.94 o 10 10 2 145.69 96.10 109.03 o -10 11 2 97.81 8.76 80.90 o -9 11 2 17.97 53.42 94.81 o -8 11 2 11.57 105.32 99.70 o -7 11 2 230.29 314.11 146.40 o -6 11 2 124.45 201.05 128.23 o -5 11 2 201.90 177.88 128.46 o -4 11 2 724.70 798.86 135.72 o -3 11 2 430.51 435.44 279.40 o -2 11 2 220.87 86.92 116.02 o -1 11 2 19.74 75.92 121.89 o 0 11 2 0.31 193.34 76.42 o 1 11 2 20.28 68.52 85.90 o 2 11 2 218.19 209.22 114.05 o 3 11 2 426.58 480.47 130.03 o 4 11 2 736.01 624.51 121.28 o 5 11 2 202.21 42.68 125.86 o 6 11 2 118.01 215.35 105.60 o 7 11 2 241.52 267.36 108.99 o 8 11 2 12.41 154.43 95.53 o 9 11 2 18.37 72.65 88.07 o 10 11 2 95.43 9.95 93.22 o -9 12 2 40.24 151.35 94.77 o -8 12 2 114.98 239.87 86.91 o -7 12 2 127.00 146.13 110.62 o -6 12 2 80.65 22.60 104.13 o -5 12 2 6.47 218.09 100.67 o -4 12 2 275.59 422.40 126.12 o -3 12 2 194.10 458.84 151.08 o -2 12 2 116.86 353.44 97.88 o -1 12 2 438.74 439.64 151.45 o 0 12 2 521.42 592.21 119.57 o 1 12 2 436.43 513.59 132.34 o 2 12 2 113.23 52.57 110.63 o 3 12 2 194.92 88.32 106.18 o 4 12 2 276.20 365.45 102.25 o 5 12 2 5.00 77.70 102.69 o 6 12 2 78.75 246.49 95.46 o 7 12 2 127.03 84.63 104.79 o 8 12 2 116.50 292.78 90.61 o 9 12 2 40.97 84.26 101.44 o -8 13 2 34.93 97.47 89.12 o -7 13 2 150.44 76.05 113.54 o -6 13 2 36.41 76.40 94.46 o -5 13 2 64.90 74.67 85.13 o -4 13 2 127.57 123.86 116.26 o -3 13 2 175.11 124.10 112.74 o -2 13 2 139.88 152.40 114.07 o -1 13 2 735.29 604.57 196.50 o 0 13 2 300.04 199.14 161.81 o 1 13 2 732.93 744.74 134.81 o 2 13 2 135.06 200.60 106.73 o 3 13 2 173.69 336.03 156.68 o 4 13 2 128.41 179.50 95.93 o 5 13 2 68.90 145.08 85.12 o 6 13 2 36.94 136.20 82.95 o 7 13 2 150.23 75.11 87.88 o 8 13 2 34.16 85.77 80.99 o -6 14 2 64.96 172.76 75.97 o -5 14 2 88.81 58.99 90.85 o -4 14 2 38.75 99.41 99.95 o -3 14 2 55.06 65.99 88.97 o -2 14 2 53.73 134.34 110.10 o -1 14 2 155.17 122.43 118.84 o 0 14 2 608.96 479.54 95.26 o 1 14 2 151.92 42.07 118.11 o 2 14 2 58.75 104.62 96.03 o 3 14 2 56.04 60.92 94.74 o 4 14 2 38.16 163.21 95.99 o 5 14 2 90.97 34.10 75.62 o 6 14 2 66.95 67.57 80.23 o -3 15 2 11.46 81.77 80.47 o -2 15 2 37.99 19.50 86.69 o -1 15 2 100.21 157.54 127.28 o 0 15 2 36.53 52.03 90.99 o 1 15 2 100.80 173.21 79.67 o 2 15 2 39.95 62.20 91.54 o 3 15 2 12.60 46.27 71.98 o 0 1 3 22055.77 24427.36 3356.10 o 1 1 3 2507.47 2789.02 73.39 o -1 2 3 24078.01 25049.49 964.16 o 0 2 3 13065.37 12795.43 179.85 o 1 2 3 24016.43 24881.72 211.66 o 2 2 3 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