#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:44:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181914 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/13/2241395.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_2241395 _cell_angle_alpha 109.481 _cell_angle_beta 100.698 _cell_angle_gamma 100.052 _cell_length_a 7.5254 _cell_length_b 11.7221 _cell_length_c 11.8697 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file bq2402Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rs438_3 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.84 _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' 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 19482.12 20594.55 497.47 o 3 0 0 3135.27 2992.01 66.45 o 4 0 0 5523.10 5412.20 131.45 o 5 0 0 86.04 72.29 10.74 o 6 0 0 588.80 553.04 47.05 o 7 0 0 380.69 359.20 38.59 o 8 0 0 104.84 91.90 23.07 o -8 1 0 208.73 127.83 26.70 o -7 1 0 99.61 126.22 23.52 o -6 1 0 1369.41 1481.12 75.67 o -5 1 0 643.86 664.54 30.19 o -4 1 0 1238.52 1592.00 46.41 o -3 1 0 579.90 422.73 26.64 o -2 1 0 27532.49 30382.10 727.01 o 2 1 0 1969.88 1971.13 43.32 o 3 1 0 1185.88 1141.63 33.00 o 4 1 0 1166.14 1126.06 36.44 o 5 1 0 544.08 548.02 26.83 o 6 1 0 106.42 117.50 14.63 o 7 1 0 340.04 401.41 40.30 o 8 1 0 33.10 -14.42 14.42 o -8 2 0 278.08 255.11 35.92 o -7 2 0 3.46 -12.94 12.94 o -6 2 0 660.48 692.27 48.76 o -5 2 0 24.33 11.78 6.17 o -4 2 0 806.10 601.19 37.38 o -3 2 0 71.28 78.19 12.79 o -2 2 0 10.10 18.34 6.73 o -1 2 0 1241.02 1328.63 29.42 o 0 2 0 797.30 799.20 41.04 o 1 2 0 8394.54 8823.45 152.02 o 2 2 0 2912.96 2843.79 58.09 o 3 2 0 2506.60 2783.38 62.10 o 4 2 0 20.87 17.63 6.09 o 5 2 0 1017.94 1075.63 80.98 o 6 2 0 22.56 22.24 8.71 o 7 2 0 209.33 202.09 28.54 o 8 2 0 4.50 6.66 17.13 o -8 3 0 277.32 344.18 41.69 o -7 3 0 55.06 62.52 19.25 o -6 3 0 697.21 609.98 45.86 o -5 3 0 1103.47 1064.31 40.32 o -4 3 0 1147.98 1015.24 50.55 o -3 3 0 774.32 783.85 27.28 o -2 3 0 1124.87 1056.79 49.90 o -1 3 0 13969.19 14401.32 537.38 o 0 3 0 6755.85 6394.02 178.92 o 1 3 0 16997.80 16454.14 395.46 o 2 3 0 561.56 600.03 19.36 o 3 3 0 2617.08 2470.51 57.49 o 4 3 0 46.76 42.23 6.88 o 5 3 0 253.45 276.41 18.60 o 6 3 0 9.07 9.92 6.30 o 7 3 0 96.71 73.20 17.89 o -8 4 0 195.23 211.41 33.45 o -7 4 0 430.46 402.84 41.23 o -6 4 0 653.12 679.47 49.78 o -5 4 0 751.16 818.22 28.40 o -4 4 0 283.47 404.41 21.32 o -3 4 0 2800.92 2578.64 61.11 o -2 4 0 142.37 109.50 6.99 o -1 4 0 5992.69 6099.40 92.22 o 0 4 0 1.20 8.28 2.91 o 1 4 0 2038.46 2000.36 44.06 o 2 4 0 52.28 42.13 7.53 o 3 4 0 1057.56 1143.89 33.73 o 4 4 0 59.63 86.98 11.50 o 5 4 0 189.88 227.48 23.77 o 6 4 0 55.99 70.74 16.27 o 7 4 0 41.04 29.08 13.47 o -8 5 0 49.95 43.98 17.48 o -7 5 0 341.78 282.45 34.85 o -6 5 0 82.62 71.74 18.20 o -5 5 0 1946.73 1883.13 47.23 o -4 5 0 30.69 14.31 5.46 o -3 5 0 2321.47 2559.75 62.24 o -2 5 0 312.27 342.35 15.74 o -1 5 0 1028.81 1133.89 25.32 o 0 5 0 35.19 22.96 3.64 o 1 5 0 1039.09 1002.31 48.30 o 2 5 0 1989.58 1960.03 66.20 o 3 5 0 1383.15 1341.20 55.04 o 4 5 0 974.43 1007.68 34.80 o 5 5 0 192.88 172.07 19.10 o 6 5 0 105.20 102.84 20.05 o 7 5 0 14.32 11.12 10.82 o -8 6 0 13.04 12.79 13.08 o -7 6 0 674.65 730.56 55.87 o -6 6 0 47.62 67.47 16.84 o -5 6 0 3808.15 3953.64 97.71 o -4 6 0 340.82 293.20 15.75 o -3 6 0 3346.74 3440.78 78.80 o -2 6 0 625.29 533.95 17.49 o -1 6 0 3049.60 2935.06 74.74 o 0 6 0 2769.64 2839.54 56.51 o 1 6 0 3168.54 2907.07 241.73 o 2 6 0 2835.28 2831.14 64.88 o 3 6 0 498.65 526.33 32.03 o 4 6 0 964.60 979.82 50.19 o 5 6 0 30.23 27.41 11.91 o 6 6 0 293.85 349.26 33.71 o -8 7 0 27.92 20.72 12.54 o -7 7 0 731.91 782.84 57.72 o -6 7 0 137.11 94.47 19.90 o -5 7 0 753.25 694.47 46.10 o -4 7 0 1035.49 1133.14 33.53 o -3 7 0 1326.18 1351.55 35.36 o -2 7 0 2450.70 2460.14 43.67 o -1 7 0 1168.66 1171.14 26.05 o 0 7 0 2295.87 2262.51 56.22 o 1 7 0 166.16 130.44 8.83 o 2 7 0 1918.00 1991.82 107.56 o 3 7 0 43.34 47.46 6.72 o 4 7 0 877.86 790.62 45.06 o 5 7 0 26.29 11.33 7.18 o 6 7 0 223.34 215.75 26.63 o -8 8 0 22.82 21.80 12.48 o -7 8 0 91.96 79.43 21.20 o -6 8 0 89.56 97.24 20.80 o -5 8 0 114.72 92.85 17.58 o -4 8 0 1587.50 1599.66 55.48 o -3 8 0 652.43 579.78 22.60 o -2 8 0 598.85 657.53 23.13 o -1 8 0 99.19 112.72 7.76 o 0 8 0 1405.05 1436.44 76.59 o 1 8 0 93.25 89.07 8.01 o 2 8 0 486.49 470.83 32.93 o 3 8 0 114.70 143.30 15.27 o 4 8 0 438.25 474.39 27.28 o 5 8 0 11.98 6.43 19.12 o -7 9 0 18.95 32.76 15.39 o -6 9 0 692.03 607.11 48.27 o -5 9 0 281.02 326.23 31.80 o -4 9 0 575.16 472.90 34.81 o -3 9 0 72.87 73.97 8.06 o -2 9 0 1131.59 1145.11 44.40 o -1 9 0 86.32 65.65 7.06 o 0 9 0 92.82 112.59 11.64 o 1 9 0 28.43 8.82 6.26 o 2 9 0 176.83 176.62 15.22 o 3 9 0 17.28 12.51 5.02 o 4 9 0 49.71 64.06 13.01 o -7 10 0 6.45 0.62 10.06 o -6 10 0 301.73 273.61 32.18 o -5 10 0 18.75 18.72 10.85 o -4 10 0 310.64 329.68 23.20 o -3 10 0 110.42 90.86 9.45 o -2 10 0 512.57 519.11 27.35 o -1 10 0 39.91 36.98 7.82 o 0 10 0 49.68 42.92 13.12 o 1 10 0 237.11 257.60 18.81 o 2 10 0 153.81 144.42 14.58 o 3 10 0 63.17 30.31 15.91 o -6 11 0 36.32 64.46 16.77 o -5 11 0 171.40 143.64 22.53 o -4 11 0 577.13 559.21 45.27 o -3 11 0 199.88 219.98 16.78 o -2 11 0 113.48 103.69 10.03 o -1 11 0 1115.69 1141.14 70.87 o 0 11 0 274.77 283.12 20.54 o 1 11 0 195.88 216.58 17.69 o 2 11 0 2.73 -3.00 12.21 o -5 12 0 172.82 200.40 26.74 o -4 12 0 125.32 121.01 15.89 o -3 12 0 750.86 748.55 37.51 o -2 12 0 112.96 116.55 14.08 o -1 12 0 383.92 326.59 39.03 o 0 12 0 3.35 3.54 5.11 o 1 12 0 198.23 225.96 33.44 o -4 13 0 3.40 -0.07 11.76 o -3 13 0 244.20 240.63 35.00 o -2 13 0 4.25 -1.69 9.97 o -1 13 0 146.87 193.81 31.92 o 0 -13 1 10.58 30.77 17.34 o 1 -13 1 340.41 342.31 40.98 o 2 -13 1 2.12 -4.67 13.05 o 3 -13 1 202.33 269.35 37.58 o 4 -13 1 141.93 123.03 28.10 o -2 -12 1 34.10 82.69 22.51 o -1 -12 1 447.10 405.30 44.18 o 0 -12 1 3.78 -9.76 9.76 o 1 -12 1 174.69 192.65 30.50 o 2 -12 1 250.49 252.16 19.71 o 3 -12 1 495.83 462.40 57.56 o 4 -12 1 220.53 221.55 24.86 o 5 -12 1 118.26 106.35 19.83 o -3 -11 1 228.57 149.57 29.09 o -2 -11 1 47.45 90.46 23.09 o -1 -11 1 129.40 149.49 13.57 o 0 -11 1 32.75 41.57 14.59 o 1 -11 1 5.18 8.25 8.12 o 2 -11 1 338.11 385.66 23.50 o 3 -11 1 198.45 207.90 17.63 o 4 -11 1 21.26 23.90 8.26 o 5 -11 1 7.18 17.88 11.01 o 6 -11 1 233.50 209.45 28.25 o -4 -10 1 60.55 57.88 20.09 o -3 -10 1 121.25 109.03 24.38 o -2 -10 1 4.74 7.62 4.54 o -1 -10 1 31.29 27.46 4.79 o 0 -10 1 777.37 849.24 31.11 o 1 -10 1 350.87 392.94 16.33 o 2 -10 1 34.21 11.14 5.77 o 3 -10 1 201.44 172.52 12.57 o 4 -10 1 669.31 624.62 38.86 o 5 -10 1 6.21 2.99 9.13 o 6 -10 1 201.39 230.27 28.95 o 7 -10 1 84.53 111.61 23.53 o -5 -9 1 38.24 46.24 18.02 o -4 -9 1 85.73 106.17 24.02 o -3 -9 1 8.16 2.26 7.14 o -2 -9 1 1482.08 1521.45 36.40 o -1 -9 1 144.64 162.96 11.94 o 0 -9 1 691.42 651.96 25.28 o 1 -9 1 172.26 195.61 10.09 o 2 -9 1 1058.46 1016.38 38.12 o 3 -9 1 128.65 168.24 11.83 o 4 -9 1 1076.22 1065.69 41.33 o 5 -9 1 267.53 215.21 25.34 o 6 -9 1 257.18 271.61 32.10 o 7 -9 1 190.34 174.38 28.30 o -5 -8 1 14.35 28.09 9.43 o -4 -8 1 729.33 697.24 43.31 o -3 -8 1 3.63 4.70 6.93 o -2 -8 1 2308.85 2209.92 82.48 o -1 -8 1 15.55 33.71 4.81 o 0 -8 1 1507.41 1599.58 43.40 o 1 -8 1 1136.46 1132.85 25.55 o 2 -8 1 3092.12 3025.95 83.82 o 3 -8 1 431.86 424.55 16.23 o 4 -8 1 461.67 365.27 30.94 o 5 -8 1 885.65 1038.70 58.47 o 6 -8 1 386.18 430.36 39.70 o 7 -8 1 233.76 250.78 33.87 o 8 -8 1 17.47 6.23 13.08 o -6 -7 1 131.26 117.01 18.94 o -5 -7 1 10.63 9.04 6.91 o -4 -7 1 716.61 733.89 39.72 o -3 -7 1 9.74 2.21 4.51 o -2 -7 1 1327.12 1261.95 30.55 o -1 -7 1 836.31 899.69 22.88 o 0 -7 1 3261.62 3429.89 73.67 o 1 -7 1 1509.51 1641.03 34.54 o 2 -7 1 647.48 725.16 23.37 o 3 -7 1 706.59 704.34 23.40 o 4 -7 1 132.48 161.32 12.01 o 5 -7 1 674.52 742.63 47.56 o 6 -7 1 4.90 13.94 11.23 o 7 -7 1 712.27 661.33 53.33 o 8 -7 1 4.58 9.28 12.91 o -6 -6 1 169.58 139.57 20.86 o -5 -6 1 49.75 64.55 15.17 o -4 -6 1 145.07 181.55 18.59 o -3 -6 1 658.45 730.94 35.38 o -2 -6 1 1008.62 1099.85 26.55 o -1 -6 1 3565.53 3281.56 65.11 o 0 -6 1 705.99 737.95 18.07 o 1 -6 1 1625.15 1548.77 31.54 o 2 -6 1 1.96 -1.05 3.92 o 3 -6 1 781.74 755.09 60.23 o 4 -6 1 40.89 30.40 5.97 o 5 -6 1 1269.16 1215.85 45.55 o 6 -6 1 157.92 226.78 28.31 o 7 -6 1 511.41 520.19 47.73 o 8 -6 1 39.70 38.30 16.67 o -6 -5 1 67.54 68.52 10.40 o -5 -5 1 163.35 177.82 14.36 o -4 -5 1 87.86 91.48 9.07 o -3 -5 1 836.76 787.75 25.06 o -2 -5 1 2.40 3.42 3.78 o -1 -5 1 2924.87 2829.63 55.87 o 0 -5 1 201.27 216.60 10.09 o 1 -5 1 1324.50 1247.96 25.51 o 2 -5 1 942.57 977.24 32.32 o 3 -5 1 4458.62 4531.18 96.52 o 4 -5 1 115.76 121.21 11.94 o 5 -5 1 790.54 774.54 33.58 o 6 -5 1 27.40 35.90 14.41 o 7 -5 1 143.44 198.03 29.46 o 8 -5 1 91.88 77.48 22.52 o -6 -4 1 23.01 25.31 7.45 o -5 -4 1 402.13 340.11 19.75 o -4 -4 1 72.23 63.60 7.82 o -3 -4 1 309.23 316.54 17.28 o -2 -4 1 260.72 252.36 10.61 o -1 -4 1 1472.23 1469.66 42.63 o 0 -4 1 515.10 543.47 12.44 o 1 -4 1 7336.97 7409.82 108.95 o 2 -4 1 305.29 317.53 14.75 o 3 -4 1 51.81 61.08 8.03 o 4 -4 1 3.57 4.72 5.59 o 5 -4 1 1.51 -2.27 4.57 o 6 -4 1 107.80 143.57 22.78 o 7 -4 1 22.95 18.99 11.27 o 8 -4 1 174.00 248.37 35.69 o -8 -3 1 1.85 -6.10 11.97 o -7 -3 1 380.22 334.23 37.44 o -6 -3 1 0.16 -5.18 8.09 o -5 -3 1 583.64 549.15 25.73 o -4 -3 1 246.38 245.90 14.58 o -3 -3 1 1987.63 1843.23 53.22 o -2 -3 1 1385.21 1352.16 30.85 o -1 -3 1 7587.96 7783.58 186.82 o 0 -3 1 3726.35 3318.75 97.18 o 1 -3 1 720.95 699.61 19.49 o 2 -3 1 394.10 387.54 15.78 o 3 -3 1 14.59 67.00 9.34 o 4 -3 1 97.33 195.75 22.40 o 5 -3 1 81.44 61.03 10.40 o 6 -3 1 807.35 813.90 54.55 o 7 -3 1 0.13 6.39 13.75 o 8 -3 1 178.67 139.49 27.64 o -8 -2 1 13.85 45.25 17.99 o -7 -2 1 577.20 566.44 48.48 o -6 -2 1 138.15 160.08 15.37 o -5 -2 1 813.05 897.66 34.04 o -4 -2 1 1658.13 1601.90 44.35 o -3 -2 1 2709.00 2657.58 67.14 o -2 -2 1 1327.59 1401.69 31.67 o -1 -2 1 240.24 209.40 6.26 o 0 -2 1 14353.46 10779.15 267.51 o 1 -2 1 7471.97 8137.98 256.07 o 2 -2 1 6586.04 7002.72 184.42 o 3 -2 1 3.51 16.14 8.21 o 4 -2 1 9346.30 9130.10 253.11 o 5 -2 1 134.36 131.98 14.02 o 6 -2 1 546.40 485.36 41.65 o 7 -2 1 26.51 9.61 10.16 o 8 -2 1 210.72 239.36 35.48 o -8 -1 1 28.80 49.85 19.18 o -7 -1 1 224.06 177.49 27.24 o -6 -1 1 595.49 593.83 30.53 o -5 -1 1 1772.13 1783.39 80.62 o -4 -1 1 259.55 285.59 16.44 o -3 -1 1 0.89 18.98 12.42 o -2 -1 1 5743.77 5852.12 106.74 o -1 -1 1 6760.74 7594.18 182.14 o 1 -1 1 1105.55 1132.84 36.83 o 2 -1 1 36420.89 38869.73 926.84 o 3 -1 1 267.60 180.92 18.23 o 4 -1 1 2913.76 2789.98 69.27 o 5 -1 1 109.24 166.88 15.70 o 6 -1 1 361.44 362.33 35.74 o 7 -1 1 162.31 169.08 28.00 o 8 -1 1 131.65 116.54 25.38 o -8 0 1 112.32 154.87 27.74 o -7 0 1 182.55 162.15 26.03 o -6 0 1 958.26 914.03 39.03 o -5 0 1 72.91 83.07 10.96 o -4 0 1 3021.60 2917.17 69.80 o -3 0 1 33.82 28.02 9.53 o -2 0 1 11225.04 11968.45 296.73 o 1 0 1 5630.04 6324.97 159.17 o 2 0 1 4614.00 4591.03 127.05 o 3 0 1 1.42 11.57 4.72 o 4 0 1 1.91 9.61 6.60 o 5 0 1 1400.42 1527.24 49.84 o 6 0 1 293.87 304.63 33.03 o 7 0 1 203.31 159.05 26.27 o 8 0 1 11.29 10.23 11.05 o -8 1 1 309.96 382.18 43.51 o -7 1 1 15.73 37.09 14.05 o -6 1 1 674.47 694.84 42.64 o -5 1 1 314.23 298.76 19.80 o -4 1 1 4073.29 3803.69 168.47 o -3 1 1 59.41 33.90 8.92 o -2 1 1 989.17 1046.32 39.70 o -1 1 1 2862.07 3178.66 84.31 o 0 1 1 1418.49 1437.42 45.58 o 1 1 1 4673.85 4849.04 126.31 o 2 1 1 2.69 2.38 3.74 o 3 1 1 3908.66 3932.44 83.89 o 4 1 1 1451.89 1498.02 45.06 o 5 1 1 406.82 442.72 24.74 o 6 1 1 11.59 22.48 12.72 o 7 1 1 70.42 55.53 18.62 o 8 1 1 2.06 1.95 11.07 o -8 2 1 132.15 133.59 26.72 o -7 2 1 46.79 58.10 16.62 o -6 2 1 1207.75 1251.39 47.50 o -5 2 1 17.39 31.11 7.65 o -4 2 1 653.58 742.39 41.73 o -3 2 1 694.13 644.17 34.19 o -2 2 1 135.56 124.75 12.32 o -1 2 1 775.86 883.54 22.38 o 0 2 1 9.39 13.07 7.06 o 1 2 1 4139.60 4116.83 78.69 o 2 2 1 753.31 721.77 27.83 o 3 2 1 3898.52 3927.96 84.18 o 4 2 1 87.11 79.35 9.89 o 5 2 1 232.14 202.96 19.48 o 6 2 1 1.14 13.42 12.29 o 7 2 1 76.01 74.25 18.43 o -9 3 1 17.03 11.59 15.49 o -8 3 1 152.71 165.72 28.24 o -7 3 1 187.49 155.25 26.12 o -6 3 1 776.41 754.92 51.81 o -5 3 1 1360.00 1335.60 45.99 o -4 3 1 1044.88 1024.17 51.15 o -3 3 1 2768.52 3046.87 68.60 o -2 3 1 1365.55 1354.42 34.73 o -1 3 1 3633.60 3758.80 78.94 o 0 3 1 43.11 46.09 4.65 o 1 3 1 3096.56 3038.44 63.71 o 2 3 1 1.48 -0.73 3.48 o 3 3 1 438.27 437.02 20.00 o 4 3 1 321.22 325.09 19.14 o 5 3 1 687.88 689.75 79.70 o 6 3 1 51.38 85.00 18.95 o 7 3 1 54.52 31.46 14.45 o -8 4 1 82.88 94.95 23.68 o -7 4 1 164.80 180.90 27.84 o -6 4 1 20.81 17.13 12.53 o -5 4 1 1918.51 2044.26 61.02 o -4 4 1 318.87 361.85 20.06 o -3 4 1 6421.69 6544.38 128.62 o -2 4 1 12.34 22.30 4.08 o -1 4 1 4152.14 3948.64 64.84 o 0 4 1 16.12 25.07 3.49 o 1 4 1 514.13 487.99 19.58 o 2 4 1 71.52 72.01 10.98 o 3 4 1 1423.54 1442.38 49.26 o 4 4 1 454.98 525.31 48.10 o 5 4 1 323.73 345.57 22.32 o 6 4 1 187.52 176.96 25.85 o 7 4 1 24.58 34.12 15.72 o -8 5 1 1.30 0.68 11.38 o -7 5 1 274.57 273.16 33.58 o -6 5 1 44.22 68.79 17.36 o -5 5 1 1629.74 1680.32 43.96 o -4 5 1 160.94 141.62 10.62 o -3 5 1 4621.79 4334.08 105.66 o -2 5 1 504.88 599.27 18.57 o -1 5 1 1730.11 1699.38 31.14 o 0 5 1 688.98 793.22 19.23 o 1 5 1 2141.67 1893.16 150.27 o 2 5 1 1821.56 1259.90 922.26 o 3 5 1 1153.65 1159.12 54.03 o 4 5 1 906.16 922.00 35.17 o 5 5 1 68.65 82.91 12.07 o 6 5 1 397.68 377.04 37.08 o -8 6 1 0.91 -14.22 14.22 o -7 6 1 616.53 629.83 51.70 o -6 6 1 39.48 27.62 13.09 o -5 6 1 1247.40 1161.92 61.40 o -4 6 1 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