#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:41:49 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181913 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/12/2241288.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_2241288 _cell_angle_alpha 90.000 _cell_angle_beta 97.459 _cell_angle_gamma 90.000 _cell_length_a 10.2156 _cell_length_b 7.3924 _cell_length_c 23.3519 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8038 _cod_data_source_file rz5175IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.76 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 1 -9 0 105.75 52.04 51.13 o 2 -9 0 60.08 25.56 65.33 o 0 -8 0 564.53 1082.41 75.76 o 1 -8 0 110.71 248.07 50.18 o 2 -8 0 29.10 0.00 53.97 o 4 -8 0 128.49 173.27 44.50 o 5 -8 0 98.65 0.00 43.55 o 6 -8 0 101.90 16.10 49.24 o 1 -7 0 67.79 125.62 40.71 o 4 -7 0 0.68 0.00 34.09 o 5 -7 0 466.13 682.76 52.08 o 6 -7 0 133.83 97.53 46.40 o 7 -7 0 249.61 174.23 49.24 o 8 -7 0 0.87 13.26 43.55 o 0 -6 0 8050.61 8091.82 168.18 o 1 -6 0 918.28 1156.02 46.89 o 2 -6 0 142.78 6.63 23.67 o 3 -6 0 686.63 375.04 35.04 o 4 -6 0 1602.22 2092.85 65.37 o 5 -6 0 1352.93 1541.26 60.63 o 6 -6 0 501.21 440.35 51.14 o 7 -6 0 1476.12 1466.41 71.05 o 8 -6 0 7.94 0.00 48.29 o 9 -6 0 86.33 0.00 48.29 o 1 -5 0 3038.57 2994.47 71.35 o 2 -5 0 3405.41 4586.65 107.17 o 3 -5 0 1278.42 1742.26 54.95 o 4 -5 0 1946.34 2498.01 80.55 o 5 -5 0 853.29 1037.13 34.10 o 6 -5 0 98.61 122.14 25.56 o 7 -5 0 409.29 502.83 46.40 o 8 -5 0 812.81 903.52 56.82 o 9 -5 0 251.41 293.53 51.13 o 0 -4 0 607.52 520.95 29.36 o 1 -4 0 6432.90 5519.50 710.17 o 2 -4 0 4742.40 5551.10 130.09 o 4 -4 0 526.52 672.42 28.41 o 5 -4 0 1179.04 1339.55 39.79 o 6 -4 0 5058.45 5147.14 109.13 o 7 -4 0 33.18 14.20 26.51 o 8 -4 0 30.79 47.34 36.93 o 9 -4 0 198.55 54.92 43.56 o 1 -3 0 37004.78 35100.02 499.06 o 2 -3 0 817.56 990.99 33.16 o 3 -3 0 22349.69 21864.27 287.49 o 4 -3 0 14303.11 13315.60 195.82 o 5 -3 0 2668.43 2840.83 94.82 o 6 -3 0 246.23 309.64 25.57 o 7 -3 0 818.36 736.89 34.10 o 8 -3 0 4529.17 4628.99 91.06 o 9 -3 0 62.33 103.20 38.82 o 0 -2 0 816.75 487.17 25.59 o 1 -2 0 18370.79 17606.69 817.59 o 2 -2 0 4826.61 4106.86 128.46 o 3 -2 0 5030.31 4922.08 137.89 o 4 -2 0 4457.52 4189.03 117.79 o 5 -2 0 3626.36 3646.83 113.87 o 6 -2 0 4770.74 4735.89 123.40 o 7 -2 0 1272.90 1173.81 36.95 o 8 -2 0 81.17 40.71 25.56 o 9 -2 0 871.04 651.63 49.25 o 1 -1 0 1233.33 1208.27 35.10 o 2 -1 0 34292.81 33921.30 2267.95 o 3 -1 0 5139.83 4933.96 100.91 o 4 -1 0 8495.15 8107.96 260.79 o 5 -1 0 11060.05 10409.82 736.94 o 6 -1 0 1704.59 1785.67 37.15 o 7 -1 0 1841.55 1914.83 215.13 o 8 -1 0 1045.97 975.61 22.93 o 9 -1 0 2269.83 2297.92 199.01 o 10 -1 0 342.42 301.12 35.98 o 11 -1 0 238.64 193.16 35.03 o 12 -1 0 60.26 0.00 26.51 o 1 0 0 1600.27 1837.80 23.52 o 2 0 0 64.91 51.38 5.23 o 3 0 0 10143.47 9684.81 220.82 o 4 0 0 30590.92 27572.28 1051.30 o 5 0 0 22359.88 20357.92 169.04 o 6 0 0 160.19 184.90 20.36 o 7 0 0 8012.70 8270.13 90.68 o 8 0 0 7.25 24.15 13.83 o 9 0 0 2074.04 2208.91 166.78 o 10 0 0 3.12 1.89 23.67 o 11 0 0 382.13 426.12 32.20 o 12 0 0 397.92 580.47 35.04 o 1 1 0 2552.98 2685.90 110.59 o 2 1 0 33735.74 38254.48 306.54 o 3 1 0 3292.34 2810.39 71.55 o 4 1 0 8659.82 7715.00 146.86 o 5 1 0 11027.95 10805.06 784.15 o 6 1 0 1778.97 1672.06 181.03 o 7 1 0 2064.38 2147.30 44.26 o 8 1 0 993.99 947.58 64.41 o 9 1 0 2075.23 2185.80 38.04 o 10 1 0 249.93 136.35 29.35 o 11 1 0 212.93 117.41 30.30 o 0 2 0 1620.31 1576.86 44.59 o 1 2 0 17588.00 16949.37 2542.88 o 2 2 0 5915.24 5179.34 142.89 o 3 2 0 6307.94 5877.59 145.65 o 4 2 0 4075.51 3456.65 118.70 o 5 2 0 3860.77 3974.81 111.04 o 6 2 0 4529.86 4591.95 95.86 o 7 2 0 1057.93 1050.54 32.21 o 8 2 0 102.80 177.06 17.99 o 9 2 0 830.20 1132.75 35.99 o 10 2 0 1262.81 1437.91 41.68 o 11 2 0 136.38 204.52 27.46 o 12 2 0 69.69 112.67 25.56 o 1 3 0 37503.77 38992.11 366.03 o 2 3 0 1123.80 817.81 35.06 o 3 3 0 21535.79 20576.04 267.15 o 6 3 0 235.88 111.74 19.89 o 7 3 0 781.21 779.49 28.41 o 8 3 0 4674.60 5760.97 73.04 o 9 3 0 67.44 8.52 24.62 o 10 3 0 23.90 0.00 26.51 o 11 3 0 195.43 44.50 29.35 o 2 4 0 4025.26 2889.18 124.34 o 3 4 0 9594.67 9786.65 178.98 o 4 4 0 658.91 528.50 25.57 o 5 4 0 1060.29 881.93 35.05 o 6 4 0 4566.36 4706.73 83.49 o 7 4 0 0.86 20.83 17.99 o 8 4 0 28.61 34.09 24.62 o 9 4 0 147.89 202.63 28.41 o 10 4 0 517.53 798.30 37.88 o 11 4 0 30.59 69.12 26.51 o 1 5 0 2895.58 3525.53 103.36 o 3 5 0 1572.72 1245.05 82.43 o 6 5 0 94.18 25.56 19.88 o 7 5 0 417.35 355.11 35.98 o 8 5 0 701.59 987.77 42.62 o 9 5 0 268.67 249.98 34.09 o 10 5 0 47.68 17.04 26.51 o 0 6 0 8206.42 7337.87 84.57 o 2 6 0 204.81 145.82 25.57 o 3 6 0 705.65 663.91 35.99 o 5 6 0 1453.16 1420.06 53.05 o 6 6 0 567.07 659.11 42.62 o 7 6 0 1512.84 1798.94 54.94 o 8 6 0 10.92 0.00 27.46 o 9 6 0 94.75 139.18 31.25 o 1 7 0 76.14 6.63 22.73 o 3 7 0 285.70 310.59 43.56 o 4 7 0 3.28 34.09 30.30 o 5 7 0 415.04 395.82 47.35 o 6 7 0 144.10 1.89 34.09 o 8 7 0 0.30 63.44 29.35 o 0 8 0 464.37 44.51 49.24 o 1 8 0 114.38 0.00 26.01 o 2 8 0 53.18 0.00 49.23 o 3 8 0 142.54 67.23 48.29 o 4 8 0 140.75 0.00 39.77 o 5 8 0 76.44 5.68 37.87 o 6 8 0 118.75 111.73 36.93 o 1 9 0 115.50 0.00 25.88 o 2 9 0 72.95 0.00 53.97 o -2 -9 1 62.87 0.00 49.23 o -1 -9 1 10.03 39.05 35.86 o 0 -9 1 274.23 406.98 46.81 o 1 -9 1 17.15 19.99 35.99 o 2 -9 1 29.04 0.00 57.76 o -6 -8 1 21.44 0.00 45.45 o -5 -8 1 139.30 160.02 50.18 o -4 -8 1 155.66 100.37 48.29 o -2 -8 1 31.34 0.00 53.02 o -1 -8 1 151.45 78.23 40.71 o 0 -8 1 9.43 32.15 34.79 o 1 -8 1 576.12 882.42 86.65 o 2 -8 1 145.64 0.00 53.02 o 3 -8 1 48.70 46.39 37.87 o 4 -8 1 202.84 218.73 43.56 o 5 -8 1 83.11 60.60 41.66 o 6 -8 1 29.53 0.00 43.55 o -8 -7 1 136.04 17.04 50.18 o -7 -7 1 7.63 9.47 43.55 o -6 -7 1 717.22 718.80 64.40 o -5 -7 1 343.13 478.19 50.19 o -4 -7 1 86.57 81.43 41.66 o -3 -7 1 162.61 0.00 42.61 o -1 -7 1 3487.80 4163.01 97.65 o 0 -7 1 6.31 32.94 30.41 o 1 -7 1 936.69 1069.77 48.90 o 2 -7 1 231.36 17.99 44.50 o 3 -7 1 861.34 682.87 53.99 o 4 -7 1 119.40 74.80 35.98 o 5 -7 1 75.38 112.67 38.82 o 6 -7 1 995.52 1247.36 67.25 o 7 -7 1 14.13 8.52 45.45 o 8 -7 1 18.13 59.65 45.45 o -9 -6 1 10.77 0.00 45.45 o -8 -6 1 425.70 400.56 53.98 o -7 -6 1 18.37 15.15 42.61 o -6 -6 1 434.96 297.34 49.24 o -5 -6 1 328.89 304.91 44.51 o -4 -6 1 1317.74 1569.69 63.47 o -2 -6 1 283.10 82.38 30.30 o -1 -6 1 532.43 573.55 26.39 o 0 -6 1 63.05 91.75 30.77 o 1 -6 1 4542.52 4829.58 296.94 o 2 -6 1 940.50 783.33 38.83 o 3 -6 1 931.31 838.25 36.94 o 4 -6 1 951.45 1240.79 36.94 o 5 -6 1 904.53 1039.01 52.09 o 6 -6 1 192.01 78.59 41.66 o 7 -6 1 172.23 132.56 45.45 o 8 -6 1 672.41 519.91 59.66 o 9 -6 1 11.89 53.97 44.50 o -9 -5 1 120.08 105.10 44.50 o -8 -5 1 180.96 92.79 46.40 o -7 -5 1 777.35 1044.64 55.88 o -6 -5 1 1408.16 1682.49 44.53 o -5 -5 1 508.21 651.55 32.20 o -4 -5 1 2907.90 3651.98 96.70 o -3 -5 1 1046.89 981.39 38.84 o -2 -5 1 1606.41 2276.08 64.44 o -1 -5 1 3841.88 4134.87 99.95 o 0 -5 1 4957.71 5075.42 514.50 o 1 -5 1 464.67 491.95 29.36 o 2 -5 1 829.04 746.40 33.15 o 3 -5 1 2453.13 3442.87 89.11 o 4 -5 1 1269.09 1694.82 43.58 o 5 -5 1 875.64 1156.49 35.05 o 6 -5 1 1082.92 1306.22 37.89 o 7 -5 1 192.72 233.88 39.77 o 8 -5 1 21.16 41.66 38.82 o 9 -5 1 432.24 327.64 51.13 o -9 -4 1 1514.76 1510.03 69.15 o -8 -4 1 392.15 259.46 45.45 o -7 -4 1 210.72 144.87 28.41 o -6 -4 1 358.03 218.75 30.30 o -5 -4 1 6151.03 6613.41 132.00 o -4 -4 1 2163.24 2735.63 99.53 o -3 -4 1 2116.24 2184.10 59.72 o -2 -4 1 15323.65 17340.53 241.78 o -1 -4 1 3490.09 3291.69 442.67 o 0 -4 1 616.34 434.82 39.78 o 1 -4 1 867.56 775.54 156.31 o 3 -4 1 4835.21 4910.37 122.47 o 4 -4 1 1935.35 2116.38 54.97 o 5 -4 1 2807.76 3034.86 90.07 o 6 -4 1 541.39 523.71 32.20 o 7 -4 1 4019.96 4270.53 89.15 o 8 -4 1 325.77 285.97 43.56 o 9 -4 1 303.79 180.86 47.35 o -9 -3 1 301.71 268.92 44.50 o -8 -3 1 76.36 67.23 25.56 o -7 -3 1 6236.32 6177.25 120.58 o -6 -3 1 134.70 132.56 23.67 o -5 -3 1 1099.59 1071.49 36.95 o -4 -3 1 12052.06 11201.86 188.88 o -3 -3 1 11713.50 11813.52 201.41 o -2 -3 1 4208.79 4687.73 135.84 o -1 -3 1 6381.18 7087.51 142.47 o 0 -3 1 38739.05 35674.41 1219.68 o 1 -3 1 2000.82 1724.83 275.98 o 2 -3 1 9370.26 8273.43 173.56 o 3 -3 1 4744.79 4611.82 124.44 o 4 -3 1 17030.77 16700.33 211.43 o 5 -3 1 9991.19 9758.97 159.94 o 6 -3 1 19.04 31.24 21.78 o 7 -3 1 1093.69 1126.30 36.94 o 8 -3 1 287.98 218.74 28.41 o 9 -3 1 2165.65 2192.69 69.17 o -9 -2 1 2485.17 2327.64 70.13 o -8 -2 1 2655.03 2192.49 81.52 o -7 -2 1 474.85 432.79 29.36 o -6 -2 1 1590.94 1745.54 56.86 o -5 -2 1 13202.68 13254.39 205.25 o -4 -2 1 6543.45 6205.72 153.17 o -3 -2 1 12799.46 13012.23 224.02 o -2 -2 1 10598.67 9881.13 194.31 o -1 -2 1 11066.72 9706.60 265.25 o 0 -2 1 14744.28 13642.62 1490.39 o 1 -2 1 5969.81 5092.31 423.82 o 2 -2 1 23667.96 22480.91 259.81 o 3 -2 1 5530.75 5830.42 138.89 o 4 -2 1 8531.80 8491.75 160.04 o 5 -2 1 4078.06 4210.63 117.70 o 6 -2 1 725.57 703.75 29.36 o 7 -2 1 2903.69 2825.40 89.12 o 8 -2 1 2667.04 2492.01 79.62 o 9 -2 1 391.94 293.55 43.56 o -12 -1 1 67.53 0.00 28.40 o -11 -1 1 34.14 0.00 27.46 o -10 -1 1 1151.59 1424.61 46.41 o -9 -1 1 595.85 658.01 20.93 o -8 -1 1 2441.41 2316.90 90.52 o -7 -1 1 962.63 901.67 78.15 o -6 -1 1 13044.96 12402.26 788.50 o -5 -1 1 7655.68 7362.82 267.46 o -4 -1 1 9556.64 9472.84 285.37 o -3 -1 1 2002.54 1820.52 83.50 o -2 -1 1 5691.50 5460.25 213.83 o -1 -1 1 46544.26 50243.85 867.07 o 0 -1 1 2942.81 2786.82 285.46 o 1 -1 1 16561.12 16572.06 817.75 o 2 -1 1 3278.76 3166.73 213.53 o 3 -1 1 17851.91 16025.38 668.25 o 4 -1 1 3932.33 3313.35 327.23 o 5 -1 1 6509.74 6116.19 90.30 o 6 -1 1 14738.63 14490.16 587.69 o 7 -1 1 1225.35 1268.84 110.84 o 8 -1 1 130.61 133.29 17.04 o 9 -1 1 588.17 681.75 32.67 o 10 -1 1 1049.49 1269.21 44.52 o 11 -1 1 115.63 0.00 29.35 o 12 -1 1 21.81 0.00 26.51 o -12 0 1 312.11 327.63 32.19 o -11 0 1 389.42 503.77 33.14 o -10 0 1 386.14 399.61 29.36 o -9 0 1 38.02 74.52 13.76 o -8 0 1 4605.83 4730.79 233.88 o -7 0 1 284.42 294.53 27.46 o -6 0 1 1472.28 1657.16 34.67 o -5 0 1 2663.06 2381.43 67.19 o -4 0 1 27864.76 25845.14 203.02 o -3 0 1 9701.19 8535.93 111.35 o -2 0 1 6635.99 6679.03 310.33 o -1 0 1 14436.36 16699.59 457.98 o 2 0 1 1475.83 1545.84 88.27 o 3 0 1 26590.87 26117.66 959.50 o 4 0 1 23263.49 21345.77 300.82 o 5 0 1 17951.92 16594.37 984.05 o 6 0 1 3044.27 2716.02 203.93 o 7 0 1 56.91 68.19 12.94 o 8 0 1 8473.09 8620.04 440.52 o 9 0 1 254.09 279.65 106.05 o 10 0 1 645.40 858.01 35.04 o 11 0 1 35.05 34.09 24.62 o 12 0 1 284.90 310.58 31.25 o -12 1 1 39.08 0.00 24.62 o -11 1 1 34.35 40.71 26.51 o -10 1 1 1283.93 1659.60 45.47 o -9 1 1 510.74 506.72 61.56 o -8 1 1 2346.63 2145.68 47.86 o -7 1 1 1010.49 931.19 54.47 o -6 1 1 12758.28 11583.36 651.96 o -5 1 1 8908.94 8967.92 805.44 o -4 1 1 8844.99 8034.22 155.48 o -3 1 1 1985.72 1723.73 44.31 o -2 1 1 4830.70 4690.98 495.78 o -1 1 1 47671.74 51947.77 1598.07 o 0 1 1 3012.65 3316.85 43.23 o 1 1 1 16350.00 17049.01 579.45 o 2 1 1 4162.24 4170.66 613.29 o 3 1 1 18480.95 17739.61 1125.56 o 4 1 1 3324.70 2792.16 88.29 o 5 1 1 6953.70 6724.68 463.26 o 6 1 1 14827.50 13959.35 1012.63 o 7 1 1 1055.11 1120.65 43.58 o 8 1 1 87.11 94.17 14.71 o 9 1 1 649.20 842.84 108.91 o 10 1 1 1014.84 1272.98 41.68 o 11 1 1 106.54 223.45 28.41 o 12 1 1 48.47 19.88 24.62 o -12 2 1 229.83 263.23 28.41 o -10 2 1 340.11 430.85 31.25 o -9 2 1 2699.33 3045.34 51.18 o -8 2 1 2716.72 3117.73 64.46 o -7 2 1 335.04 355.11 19.89 o -6 2 1 1214.85 1111.34 37.90 o -5 2 1 12919.53 12641.19 188.03 o -4 2 1 7277.71 6663.09 156.11 o -3 2 1 11249.53 10755.84 186.43 o -2 2 1 10327.86 8775.06 188.52 o -1 2 1 11406.64 9990.18 478.89 o 0 2 1 15247.97 13776.37 284.66 o 1 2 1 6507.97 5809.04 345.86 o 2 2 1 21738.90 19168.13 252.54 o 3 2 1 5453.47 5429.57 132.22 o 4 2 1 8559.39 7953.67 165.76 o 5 2 1 3524.67 3500.39 108.17 o 6 2 1 689.23 691.43 23.68 o 7 2 1 3089.71 3397.42 77.75 o 8 2 1 2512.89 2924.05 59.71 o 9 2 1 409.13 534.08 28.41 o 10 2 1 251.84 273.65 28.41 o 11 2 1 286.89 374.02 30.30 o 12 2 1 58.52 34.09 25.56 o -11 3 1 372.11 265.14 35.98 o -10 3 1 127.46 103.21 28.41 o -9 3 1 329.00 271.77 30.30 o -8 3 1 104.84 56.81 19.88 o -6 3 1 126.45 102.26 19.88 o -5 3 1 1133.19 990.98 31.26 o -3 3 1 12340.50 11365.98 208.18 o -2 3 1 4129.77 3265.54 141.53 o -1 3 1 6252.79 6639.00 128.86 o 1 3 1 2010.29 1661.27 407.81 o 3 3 1 5260.11 5617.87 137.79 o 5 3 1 10422.32 9303.24 166.64 o 6 3 1 41.87 55.86 17.99 o 7 3 1 1198.90 1297.82 52.10 o 8 3 1 329.11 238.63 21.78 o 9 3 1 2226.92 2830.47 50.22 o 10 3 1 66.01 15.15 26.51 o 11 3 1 122.99 147.71 26.51 o -11 4 1 7.42 22.72 25.56 o -10 4 1 81.09 125.93 29.35 o -9 4 1 1399.28 1994.97 47.36 o -8 4 1 340.82 294.50 33.14 o -7 4 1 237.68 342.78 22.73 o -6 4 1 766.16 747.29 29.36 o -5 4 1 6198.33 6185.26 126.31 o -4 4 1 2019.63 1773.38 55.92 o -3 4 1 1913.05 1306.13 61.61 o -1 4 1 3048.54 3142.88 107.20 o 0 4 1 685.82 478.35 26.52 o 1 4 1 915.46 849.06 67.74 o 3 4 1 5355.18 5332.54 136.76 o 4 4 1 1888.47 1575.16 51.18 o 5 4 1 3076.99 2838.02 88.18 o 6 4 1 653.30 586.24 25.57 o 7 4 1 3532.78 4198.56 72.06 o 8 4 1 300.07 468.72 31.25 o 9 4 1 307.66 462.09 31.25 o 10 4 1 193.30 298.26 30.30 o 11 4 1 144.31 249.02 30.30 o -10 5 1 149.45 57.76 31.25 o -9 5 1 133.70 118.36 30.30 o -8 5 1 240.84 177.07 34.09 o -7 5 1 712.81 812.58 44.51 o -5 5 1 450.17 395.84 27.46 o -3 5 1 1087.69 917.94 45.47 o -1 5 1 4049.03 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