#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:39:57 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/11/2241119.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_2241119 _cell_angle_alpha 90.000 _cell_angle_beta 98.969 _cell_angle_gamma 90.000 _cell_length_a 13.1141 _cell_length_b 13.9234 _cell_length_c 20.1722 _exptl_crystal_F_000 1920.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file bg25651sup8.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 497.82 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4051.18 4143.79 66.34 o 4 0 0 51343.49 53741.18 782.09 o 6 0 0 126.12 221.89 15.22 o 8 0 0 23710.89 23273.97 359.33 o 10 0 0 66475.64 65511.99 1577.82 o 12 0 0 5166.53 5269.58 262.62 o 14 0 0 12351.59 12852.51 560.94 o 16 0 0 108.32 30.51 64.27 o 1 1 0 3428.73 3808.88 42.02 o 3 1 0 22253.50 22385.69 220.46 o 5 1 0 128.00 142.80 8.96 o 7 1 0 20332.60 20235.77 242.22 o 9 1 0 4421.15 4024.13 75.03 o 11 1 0 9379.54 9067.45 139.93 o 13 1 0 48.29 34.07 26.92 o 15 1 0 62.30 17.94 40.87 o 0 2 0 17745.85 18357.81 335.74 o 2 2 0 6764.10 7333.72 101.45 o 4 2 0 10718.81 10873.01 120.32 o 6 2 0 4530.75 4558.99 59.81 o 8 2 0 4989.88 5170.33 69.99 o 10 2 0 20323.63 19923.78 265.48 o 12 2 0 574.66 624.37 45.02 o 14 2 0 53.88 52.23 31.85 o 16 2 0 3028.75 3360.21 145.69 o 1 3 0 5458.45 5288.70 60.50 o 3 3 0 17923.98 19519.46 207.15 o 5 3 0 1184.27 1217.29 23.22 o 7 3 0 31504.75 32163.09 343.20 o 9 3 0 1656.03 1861.44 53.88 o 11 3 0 8658.17 8724.06 136.70 o 13 3 0 1291.86 1217.93 55.98 o 15 3 0 87.01 44.55 46.90 o 0 4 0 101526.20 101129.38 1457.85 o 2 4 0 95023.96 98555.60 1006.09 o 4 4 0 252.03 195.81 10.09 o 6 4 0 40890.20 41696.64 438.68 o 8 4 0 7.33 0.64 10.83 o 10 4 0 10700.70 10334.47 156.93 o 12 4 0 7398.50 7099.61 134.11 o 14 4 0 1035.20 1023.34 55.81 o 16 4 0 865.54 821.01 67.13 o 1 5 0 644.46 544.45 13.61 o 3 5 0 78109.98 81602.38 837.94 o 5 5 0 10471.39 10641.48 123.94 o 7 5 0 11566.15 12293.33 144.57 o 9 5 0 24056.50 24667.17 295.49 o 11 5 0 934.46 906.57 36.43 o 13 5 0 3445.23 3430.44 86.22 o 15 5 0 15.18 -12.30 57.56 o 0 6 0 26408.99 26529.21 398.09 o 2 6 0 124.44 98.61 9.29 o 4 6 0 129.19 137.49 11.80 o 6 6 0 1044.25 1005.94 25.04 o 8 6 0 3381.60 3376.57 52.51 o 10 6 0 481.15 463.70 25.90 o 12 6 0 945.75 821.38 42.53 o 14 6 0 139.86 182.24 42.47 o 1 7 0 40622.56 42030.98 440.60 o 3 7 0 10083.22 9793.12 109.68 o 5 7 0 19235.92 19677.12 219.22 o 7 7 0 5185.77 4958.81 71.89 o 9 7 0 821.57 732.01 28.79 o 11 7 0 1112.55 1160.34 53.62 o 13 7 0 16379.22 16616.20 302.63 o 15 7 0 2064.37 1894.45 96.84 o 0 8 0 2849.35 2509.27 57.29 o 2 8 0 6872.78 6465.25 82.84 o 4 8 0 15558.96 16020.03 182.74 o 6 8 0 1725.47 1693.96 36.06 o 8 8 0 173.89 108.60 20.22 o 10 8 0 149.78 183.09 27.35 o 12 8 0 5328.84 5252.90 129.55 o 14 8 0 7.80 -36.62 45.19 o 1 9 0 3144.89 3491.57 53.07 o 3 9 0 16847.42 16790.02 191.17 o 5 9 0 59777.58 59204.23 624.91 o 7 9 0 1115.14 1016.77 32.67 o 9 9 0 3234.46 3141.42 69.58 o 11 9 0 1422.12 1490.08 63.60 o 13 9 0 136.67 179.98 41.87 o 0 10 0 5278.58 5021.69 100.81 o 2 10 0 3838.39 3815.23 64.01 o 4 10 0 103.51 71.44 16.33 o 6 10 0 12901.75 13143.93 173.63 o 8 10 0 413.73 417.58 44.56 o 10 10 0 86.29 34.02 27.99 o 12 10 0 619.26 715.23 55.54 o 14 10 0 618.67 616.84 88.81 o 1 11 0 20494.00 19766.85 241.81 o 3 11 0 972.73 974.89 31.33 o 5 11 0 7.29 -3.80 17.32 o 7 11 0 7519.03 7354.40 146.53 o 9 11 0 2030.20 2119.02 65.71 o 11 11 0 6447.96 6431.02 175.84 o 13 11 0 288.06 224.46 60.09 o 0 12 0 8045.11 7753.20 220.17 o 2 12 0 1267.62 1070.05 47.34 o 4 12 0 3960.03 3906.10 102.77 o 6 12 0 66.50 21.95 24.77 o 8 12 0 3.97 -32.17 32.17 o 10 12 0 3544.99 3686.31 132.13 o 12 12 0 1007.11 889.38 71.98 o 1 13 0 7189.71 7067.97 161.73 o 3 13 0 1107.55 931.40 47.78 o 5 13 0 43.60 3.24 27.24 o 7 13 0 89.00 76.51 32.89 o 9 13 0 479.42 570.25 60.01 o 11 13 0 692.75 867.21 88.20 o 0 14 0 3854.03 3869.73 266.52 o 2 14 0 576.96 581.52 44.29 o 4 14 0 2517.96 2561.63 117.92 o 6 14 0 736.31 729.57 50.25 o 8 14 0 1941.39 2069.47 92.11 o 10 14 0 656.47 772.26 71.84 o 1 15 0 2415.27 2495.91 83.33 o 3 15 0 2161.68 1943.10 75.51 o 5 15 0 2134.38 1911.46 76.02 o 7 15 0 5125.16 5047.49 192.04 o 9 15 0 92.42 192.89 93.24 o 0 16 0 875.97 794.92 72.26 o 2 16 0 8488.30 8823.00 190.36 o 4 16 0 185.04 134.05 41.98 o 6 16 0 214.77 256.67 49.50 o 1 17 0 797.93 927.40 58.38 o 3 17 0 1056.97 990.59 61.06 o 5 17 0 259.30 288.50 70.21 o -15 1 1 2884.45 2888.19 156.26 o -13 1 1 4085.19 4111.29 106.99 o -11 1 1 3102.11 2989.19 75.73 o -9 1 1 1083.71 993.32 25.36 o -7 1 1 2846.34 2409.11 38.55 o -5 1 1 55473.21 55647.93 541.58 o -3 1 1 93985.24 94163.62 959.62 o -1 1 1 3368.90 3658.36 46.84 o 1 1 1 1267.12 1369.15 18.60 o 3 1 1 38614.50 40507.73 417.81 o 5 1 1 16640.97 17025.86 187.98 o 7 1 1 21806.41 21169.03 230.71 o 9 1 1 40616.53 39544.88 492.18 o 11 1 1 1509.83 1564.63 45.14 o 13 1 1 436.59 468.23 38.29 o 15 1 1 202.69 184.45 42.50 o -16 2 1 1526.53 1686.03 92.37 o -14 2 1 2146.62 2159.96 77.91 o -12 2 1 1228.68 1268.32 47.29 o -10 2 1 5628.15 5739.48 95.75 o -8 2 1 21.77 21.03 9.93 o -6 2 1 8090.05 7972.94 102.72 o -4 2 1 2455.29 2617.96 36.14 o -2 2 1 79564.12 83906.17 855.29 o 0 2 1 26933.61 29048.98 320.97 o 2 2 1 74532.71 76461.86 780.24 o 4 2 1 4040.91 3939.93 49.70 o 6 2 1 19377.38 19580.82 212.79 o 8 2 1 2821.18 2576.82 41.90 o 10 2 1 3079.03 3050.96 63.67 o 12 2 1 164.76 197.62 43.90 o 14 2 1 127.74 93.67 34.97 o 16 2 1 1123.98 1008.65 64.20 o -15 3 1 1755.45 1803.93 74.66 o -13 3 1 2327.24 2327.56 76.77 o -11 3 1 3144.00 3153.30 66.79 o -9 3 1 69.89 107.15 15.47 o -7 3 1 1508.48 1279.20 27.03 o -5 3 1 47640.17 51003.46 528.91 o -3 3 1 41826.82 44182.95 456.49 o -1 3 1 232.27 230.74 8.75 o 1 3 1 6194.21 6164.58 69.59 o 3 3 1 77186.40 81572.48 834.25 o 5 3 1 268.10 203.45 10.43 o 7 3 1 7579.08 7127.78 89.07 o 9 3 1 4256.72 4339.48 70.60 o 11 3 1 588.30 669.65 31.22 o 13 3 1 691.75 690.30 39.80 o 15 3 1 1465.91 1591.66 75.88 o -16 4 1 1028.59 1097.01 88.88 o -14 4 1 20.27 -31.37 31.37 o -12 4 1 803.30 718.19 47.21 o -10 4 1 3481.63 3681.89 65.72 o -8 4 1 4266.04 4345.17 63.34 o -6 4 1 714.34 750.92 22.67 o -4 4 1 24520.05 26133.76 277.36 o -2 4 1 7553.02 7710.66 83.20 o 0 4 1 13775.51 14309.65 153.62 o 2 4 1 49640.41 52364.20 606.29 o 4 4 1 17997.41 19294.12 208.29 o 6 4 1 6356.02 6205.95 78.97 o 8 4 1 1381.52 1371.41 33.71 o 10 4 1 271.96 275.48 24.42 o 12 4 1 1059.65 999.16 39.89 o 14 4 1 1860.39 1859.63 64.51 o 16 4 1 160.84 117.18 130.09 o -15 5 1 5498.97 5950.95 148.00 o -13 5 1 157.23 181.15 34.78 o -11 5 1 80.72 59.54 21.91 o -9 5 1 1293.11 1191.07 39.30 o -7 5 1 940.35 1003.97 25.46 o -5 5 1 9721.38 9606.68 113.44 o -3 5 1 53658.18 56339.31 615.72 o -1 5 1 1210.85 1169.90 27.21 o 1 5 1 67.40 64.75 7.39 o 3 5 1 10202.18 10203.60 116.38 o 5 5 1 4383.94 4154.34 57.32 o 7 5 1 9261.42 9463.49 131.01 o 9 5 1 6782.86 6727.11 100.02 o 11 5 1 44.01 78.89 21.44 o 13 5 1 1525.76 1443.94 57.49 o 15 5 1 294.52 210.43 50.21 o -14 6 1 1149.73 1018.15 67.69 o -12 6 1 2100.24 2007.22 62.89 o -10 6 1 1044.25 926.51 32.31 o -8 6 1 1123.33 995.13 36.45 o -6 6 1 251.26 372.36 16.98 o -4 6 1 30486.34 31289.75 333.01 o -2 6 1 1555.66 2054.97 33.13 o 0 6 1 5428.67 4996.12 63.05 o 2 6 1 1118.68 1151.40 22.65 o 4 6 1 27268.95 28464.40 304.70 o 6 6 1 21322.22 21777.92 240.52 o 8 6 1 15697.87 15712.27 197.62 o 10 6 1 2796.15 2739.04 57.98 o 12 6 1 355.20 422.34 55.64 o 14 6 1 1011.68 933.19 63.46 o -15 7 1 509.56 506.24 66.54 o -13 7 1 41.47 47.62 32.07 o -11 7 1 198.32 245.04 28.06 o -9 7 1 5161.17 4930.44 98.26 o -7 7 1 9369.60 9839.95 122.66 o -5 7 1 2509.45 2184.46 39.01 o -3 7 1 59985.58 60627.92 630.18 o -1 7 1 1651.00 1414.06 26.88 o 1 7 1 1745.92 1810.44 31.26 o 3 7 1 890.51 861.44 21.13 o 5 7 1 16787.40 17419.59 196.43 o 7 7 1 6053.57 5946.16 82.20 o 9 7 1 208.89 227.05 24.33 o 11 7 1 3562.70 3683.09 87.67 o 13 7 1 2658.81 2561.40 90.63 o 15 7 1 43.61 90.16 67.92 o -14 8 1 7.56 -38.79 38.79 o -12 8 1 9.71 4.32 30.37 o -10 8 1 7517.28 7565.65 139.24 o -8 8 1 5992.10 5673.21 82.75 o -6 8 1 2915.37 2803.91 48.69 o -4 8 1 8096.90 8298.33 103.92 o -2 8 1 10770.27 10586.29 126.69 o 0 8 1 8654.13 8696.55 105.41 o 2 8 1 2051.13 2075.52 36.08 o 4 8 1 29262.58 29956.05 345.44 o 6 8 1 23798.78 23364.39 280.02 o 8 8 1 3192.61 3038.74 64.97 o 10 8 1 1201.78 1374.06 45.90 o 12 8 1 518.90 570.24 51.09 o 14 8 1 1948.33 2037.62 83.04 o -13 9 1 134.56 119.20 39.61 o -11 9 1 66.45 180.39 59.76 o -9 9 1 857.98 826.01 41.79 o -7 9 1 206.00 214.19 21.20 o -5 9 1 8012.34 7861.80 102.84 o -3 9 1 161.38 232.83 16.41 o -1 9 1 1197.68 1186.20 27.35 o 1 9 1 1760.34 1790.70 34.15 o 3 9 1 6831.45 7081.86 100.14 o 5 9 1 109.33 99.73 18.30 o 7 9 1 806.70 806.75 29.96 o 9 9 1 799.98 738.42 34.69 o 11 9 1 2094.31 1898.24 76.40 o 13 9 1 486.41 513.28 53.60 o -14 10 1 151.52 263.49 73.80 o -12 10 1 265.15 305.10 54.10 o -10 10 1 573.63 601.22 40.00 o -8 10 1 1221.46 1255.73 59.32 o -6 10 1 1211.01 1097.90 45.84 o -4 10 1 3034.84 2987.50 63.49 o -2 10 1 301.92 390.13 19.88 o 0 10 1 1856.54 1758.22 35.30 o 2 10 1 2.11 -6.26 12.91 o 4 10 1 295.25 343.94 22.27 o 6 10 1 17822.40 18026.98 227.13 o 8 10 1 364.12 477.11 32.70 o 10 10 1 4843.29 4825.34 97.12 o 12 10 1 21.07 23.05 39.36 o -13 11 1 306.72 358.07 86.07 o -11 11 1 469.27 545.18 70.66 o -9 11 1 3746.73 3607.85 98.14 o -7 11 1 2244.67 2114.54 55.24 o -5 11 1 116.54 100.65 28.92 o -3 11 1 293.99 331.95 26.24 o -1 11 1 14678.33 14205.65 238.10 o 1 11 1 115.00 135.92 19.83 o 3 11 1 545.53 550.49 24.94 o 5 11 1 225.93 205.72 22.74 o 7 11 1 1411.06 1474.63 47.41 o 9 11 1 1117.63 1094.12 44.66 o 11 11 1 3689.91 3910.34 128.60 o 13 11 1 1586.33 1634.29 110.99 o -12 12 1 4.16 6.66 49.73 o -10 12 1 2231.80 2336.47 83.44 o -8 12 1 2063.37 1999.32 63.16 o -6 12 1 506.10 513.28 32.15 o -4 12 1 7482.60 7165.23 149.14 o -2 12 1 8341.67 8365.44 145.57 o 0 12 1 4422.26 4070.56 87.17 o 2 12 1 1488.07 1400.72 47.17 o 4 12 1 101.33 49.98 22.99 o 6 12 1 418.66 505.04 36.71 o 8 12 1 15562.85 15212.53 326.08 o 10 12 1 1164.52 1249.94 98.22 o 12 12 1 79.06 53.01 64.75 o -11 13 1 151.64 168.65 53.54 o -9 13 1 1146.95 1075.43 67.97 o -7 13 1 1293.52 1287.19 57.98 o -5 13 1 183.97 171.79 32.83 o -3 13 1 6881.82 6606.44 143.53 o -1 13 1 18.74 20.23 24.81 o 1 13 1 1179.88 1159.90 51.72 o 3 13 1 1262.57 1205.81 67.48 o 5 13 1 490.27 528.54 37.60 o 7 13 1 417.99 546.13 46.47 o 9 13 1 380.73 421.64 49.71 o 11 13 1 18.07 -75.20 84.20 o -10 14 1 151.20 -29.65 62.48 o -8 14 1 140.42 175.43 61.10 o -6 14 1 94.32 98.92 34.50 o -4 14 1 1368.20 1333.38 67.60 o -2 14 1 12.02 -28.86 28.86 o 0 14 1 234.35 223.13 34.87 o 2 14 1 1632.05 1432.77 60.77 o 4 14 1 431.34 482.89 46.55 o 6 14 1 390.06 394.87 44.76 o 8 14 1 135.72 104.39 42.46 o 10 14 1 3151.91 3334.02 123.52 o -9 15 1 1217.66 1259.77 97.20 o -7 15 1 775.63 902.51 73.12 o -5 15 1 90.70 96.53 37.63 o -3 15 1 11.37 -8.87 30.98 o -1 15 1 1165.57 1193.82 58.53 o 1 15 1 976.02 924.94 52.90 o 3 15 1 939.86 926.03 52.92 o 5 15 1 217.83 126.76 40.38 o 7 15 1 1063.47 965.00 70.48 o 9 15 1 1310.53 1458.63 181.21 o -6 16 1 193.04 171.89 44.29 o -4 16 1 838.30 885.21 104.58 o -2 16 1 891.22 1058.19 59.20 o 0 16 1 1241.73 1349.33 63.70 o 2 16 1 9530.41 9732.21 204.15 o 4 16 1 315.10 302.56 46.80 o 6 16 1 33.37 -43.94 43.94 o -5 17 1 2.50 30.81 62.32 o -3 17 1 0.03 -16.58 38.86 o -1 17 1 133.48 130.84 39.89 o 1 17 1 39.18 46.62 41.00 o 3 17 1 185.17 197.27 47.94 o 5 17 1 470.46 567.51 87.74 o 0 18 1 1137.32 1171.08 133.15 o -16 0 2 2877.71 2899.34 244.01 o -14 0 2 2916.89 2935.44 128.44 o -12 0 2 7414.29 7153.32 365.60 o -10 0 2 5132.18 4810.87 148.43 o -8 0 2 287.04 450.95 23.70 o -6 0 2 50651.28 52681.45 773.20 o -4 0 2 66924.02 67847.37 983.22 o -2 0 2 63690.02 67097.63 974.33 o 0 0 2 4271.78 4722.95 73.16 o 2 0 2 122273.73 126304.12 1867.69 o 4 0 2 96399.83 91921.68 1332.85 o 6 0 2 497.52 640.88 21.85 o 8 0 2 3772.04 3517.93 123.54 o 10 0 2 407.68 437.11 36.68 o 12 0 2 2658.08 2424.56 85.52 o 14 0 2 6951.64 6632.64 258.17 o 16 0 2 97.36 97.86 60.08 o -15 1 2 201.23 286.91 43.13 o -13 1 2 179.26 217.90 34.57 o -11 1 2 2471.59 2566.33 57.44 o -9 1 2 4878.92 5246.25 72.49 o -7 1 2 27757.18 28303.83 317.14 o -5 1 2 8068.50 7633.10 88.88 o -3 1 2 228.17 200.06 7.27 o -1 1 2 25066.73 26841.08 277.10 o 1 1 2 9421.30 9786.27 111.16 o 3 1 2 72.06 72.48 6.66 o 5 1 2 14.42 28.98 9.80 o 7 1 2 514.20 422.29 17.02 o 9 1 2 1494.92 1635.88 42.48 o 11 1 2 1703.36 1614.64 46.64 o 13 1 2 2128.10 2024.56 61.49 o 15 1 2 160.96 118.82 38.92 o -16 2 2 253.33 236.73 50.77 o -14 2 2 6992.97 7145.17 160.16 o -12 2 2 400.16 489.80 36.76 o -10 2 2 427.06 447.05 22.20 o -8 2 2 1098.53 1102.93 28.66 o -6 2 2 310.06 359.63 12.47 o -4 2 2 3908.90 4004.37 50.56 o -2 2 2 7075.82 7459.42 82.31 o 0 2 2 37256.89 39113.56 465.96 o 2 2 2 33639.11 34749.91 358.91 o 4 2 2 11144.65 11641.17 128.82 o 6 2 2 37792.12 38549.81 417.68 o 8 2 2 81.03 37.41 16.93 o 10 2 2 12858.57 12558.31 180.53 o 12 2 2 8118.44 8029.96 132.90 o 14 2 2 6476.15 6492.69 146.88 o 16 2 2 699.45 827.18 64.67 o -15 3 2 45.45 42.68 38.50 o -13 3 2 1800.37 1750.86 66.29 o -11 3 2 6060.85 6032.30 113.95 o -9 3 2 133.41 85.70 14.04 o -7 3 2 8449.83 9223.10 110.92 o -5 3 2 158.42 236.69 11.11 o -3 3 2 1428.28 1521.50 23.99 o -1 3 2 36132.45 37647.48 388.62 o 1 3 2 30007.29 29085.49 363.28 o 3 3 2 231348.89 222654.22 2259.77 o 5 3 2 2311.72 2626.78 44.67 o 7 3 2 295.82 328.31 13.95 o 9 3 2 3672.75 3670.07 70.02 o 11 3 2 133.24 165.50 22.67 o 13 3 2 274.76 294.33 33.62 o 15 3 2 434.06 534.76 53.56 o -16 4 2 147.40 111.70 45.15 o -14 4 2 15.68 -29.53 32.17 o -12 4 2 10287.54 9943.86 171.18 o -10 4 2 553.87 596.81 25.32 o -8 4 2 13130.76 13185.31 154.68 o -6 4 2 5888.70 6281.90 79.77 o -4 4 2 26693.74 27728.84 293.67 o -2 4 2 28045.75 28650.83 300.14 o 0 4 2 70450.70 72130.72 789.70 o 2 4 2 44300.80 45885.55 474.57 o 4 4 2 1894.05 2302.54 35.05 o 6 4 2 18017.43 17769.98 196.88 o 8 4 2 22.61 -6.52 12.33 o 10 4 2 234.22 270.91 27.65 o 12 4 2 64.67 56.09 22.87 o 14 4 2 141.69 137.75 33.58 o 16 4 2 2872.18 3051.03 311.30 o -15 5 2 1.44 2.66 37.93 o -13 5 2 71.10 40.76 31.10 o -11 5 2 1129.24 1090.47 42.56 o -9 5 2 16924.45 17127.43 198.23 o -7 5 2 45650.23 46027.63 485.81 o -5 5 2 179.21 274.80 18.05 o -3 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