#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:04:03 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/03/2240361.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_2240361 _cell_angle_alpha 90.000 _cell_angle_beta 99.439 _cell_angle_gamma 90.000 _cell_length_a 33.9423 _cell_length_b 11.3880 _cell_length_c 7.8049 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hb7339Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LANZ1103_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 683.76 _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, -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 4.26 -0.41 1.53 o 6 0 0 0.89 -11.44 5.72 o 8 0 0 29893.95 35717.61 293.96 o 10 0 0 0.38 -24.43 12.22 o 12 0 0 23327.72 25811.82 230.45 o 14 0 0 5.70 7.95 13.43 o 16 0 0 18214.07 19689.06 185.51 o 18 0 0 13.46 0.27 16.09 o 20 0 0 17929.17 20536.83 213.13 o 22 0 0 3.93 7.45 17.71 o 24 0 0 34661.18 37548.19 435.36 o 26 0 0 19.59 56.34 33.92 o 28 0 0 9182.02 9248.72 141.62 o 30 0 0 29.77 64.30 36.77 o 32 0 0 5917.89 6079.29 125.46 o 34 0 0 0.00 -50.87 56.23 o 36 0 0 1309.15 1568.22 86.73 o 38 0 0 18.33 129.82 69.73 o 3 1 0 8216.97 6046.29 139.09 o 5 1 0 3102.80 2488.86 36.83 o 7 1 0 5438.79 4900.66 50.40 o 9 1 0 1456.11 1449.62 17.39 o 11 1 0 2933.73 2848.56 26.58 o 13 1 0 710.89 781.32 15.47 o 15 1 0 3473.59 3511.42 33.64 o 17 1 0 1.57 -6.28 12.10 o 19 1 0 1852.02 1927.34 28.53 o 21 1 0 46.08 40.69 17.02 o 23 1 0 235.31 294.91 20.62 o 25 1 0 328.89 331.89 21.97 o 27 1 0 1769.41 1823.57 35.97 o 29 1 0 1399.40 1375.45 36.38 o 31 1 0 119.14 142.50 27.19 o 33 1 0 2.44 46.79 35.47 o 35 1 0 195.83 291.76 47.77 o 37 1 0 38.05 -13.82 42.69 o 39 1 0 317.26 206.99 52.32 o 0 2 0 1.26 -12.21 6.10 o 2 2 0 3744.76 4456.70 30.35 o 4 2 0 1.80 3.11 5.51 o 6 2 0 21292.66 23826.70 138.25 o 8 2 0 1.02 -10.16 5.08 o 10 2 0 57757.65 65786.87 397.89 o 12 2 0 1.39 4.57 10.05 o 14 2 0 17653.02 19803.29 137.17 o 16 2 0 10.10 -2.24 12.77 o 18 2 0 321.48 235.80 15.50 o 20 2 0 3.01 -31.14 15.57 o 22 2 0 1350.67 1257.71 27.90 o 24 2 0 2.09 -22.94 20.13 o 26 2 0 7051.02 7459.19 76.88 o 28 2 0 20.56 2.38 25.76 o 30 2 0 10883.23 11445.19 121.54 o 32 2 0 0.47 -61.20 30.60 o 34 2 0 1959.08 2250.74 66.41 o 36 2 0 0.69 -62.33 42.64 o 38 2 0 196.41 193.99 49.53 o 1 3 0 3960.90 3471.46 31.89 o 3 3 0 5191.01 4794.46 41.94 o 5 3 0 5067.97 4639.08 43.80 o 7 3 0 5565.94 5126.24 45.51 o 9 3 0 3303.01 3085.03 27.87 o 11 3 0 3830.81 3308.69 30.29 o 13 3 0 3450.72 3287.69 32.68 o 15 3 0 9184.63 9136.15 74.08 o 17 3 0 768.38 591.99 18.93 o 19 3 0 1693.72 1545.18 32.67 o 21 3 0 1504.83 1347.02 29.39 o 23 3 0 1411.88 1469.57 32.05 o 25 3 0 1479.10 1356.88 32.41 o 27 3 0 1761.66 1690.46 39.83 o 29 3 0 1184.54 1065.94 37.18 o 31 3 0 719.16 713.16 35.54 o 33 3 0 954.40 824.57 63.63 o 35 3 0 327.64 289.46 47.07 o 37 3 0 963.43 899.50 61.22 o 0 4 0 46182.10 53028.12 463.10 o 2 4 0 0.02 -4.02 8.86 o 6 4 0 1.09 -20.02 10.01 o 8 4 0 433.70 396.26 12.69 o 10 4 0 0.01 0.36 9.62 o 12 4 0 25568.28 33317.29 228.32 o 14 4 0 9.76 3.85 11.47 o 16 4 0 14483.94 16921.91 134.33 o 18 4 0 0.44 23.72 16.91 o 20 4 0 90.71 70.12 20.39 o 22 4 0 0.95 0.37 20.52 o 24 4 0 436.70 451.85 27.12 o 26 4 0 10.39 33.65 27.04 o 28 4 0 1832.86 1857.89 45.48 o 30 4 0 0.51 -17.53 28.81 o 32 4 0 15.00 25.14 35.46 o 34 4 0 0.20 -13.83 43.91 o 36 4 0 73.29 84.46 51.23 o 38 4 0 0.66 104.46 58.27 o 1 5 0 7840.68 7444.38 58.37 o 3 5 0 4548.76 4179.55 41.09 o 5 5 0 3365.43 2931.74 32.76 o 7 5 0 4270.03 3754.17 35.76 o 9 5 0 2523.40 2098.45 26.55 o 11 5 0 3882.16 3429.59 36.10 o 13 5 0 506.80 378.71 16.03 o 15 5 0 3099.68 2869.55 37.27 o 17 5 0 1784.66 1721.97 30.94 o 19 5 0 3329.92 3151.02 44.77 o 21 5 0 832.20 768.47 26.39 o 23 5 0 1405.06 1319.93 36.34 o 25 5 0 1811.14 1780.22 44.39 o 27 5 0 984.04 947.24 38.23 o 29 5 0 140.10 203.23 31.00 o 31 5 0 80.96 142.04 35.89 o 33 5 0 677.69 664.74 53.95 o 35 5 0 311.31 321.95 56.99 o 37 5 0 215.59 132.78 57.12 o 0 6 0 0.89 -8.20 16.02 o 2 6 0 14678.43 16482.11 127.87 o 4 6 0 0.93 -10.99 12.26 o 6 6 0 2592.93 3202.95 37.08 o 8 6 0 6.03 18.15 13.76 o 10 6 0 205.90 250.96 16.15 o 12 6 0 1.55 -14.32 15.00 o 14 6 0 2232.56 2367.21 37.08 o 16 6 0 28.99 44.39 19.18 o 18 6 0 9378.73 10298.61 93.40 o 20 6 0 0.97 -13.04 21.40 o 22 6 0 4394.12 4936.85 73.60 o 24 6 0 8.32 21.14 30.22 o 26 6 0 782.09 1019.44 40.70 o 28 6 0 2.05 -44.75 36.44 o 30 6 0 106.85 208.05 45.69 o 32 6 0 5.25 50.29 45.66 o 34 6 0 824.42 965.22 68.33 o 1 7 0 163.57 105.25 15.46 o 3 7 0 1615.54 1443.67 29.81 o 5 7 0 562.91 447.52 20.49 o 7 7 0 1439.56 1316.86 27.29 o 9 7 0 382.18 385.32 20.92 o 11 7 0 1741.19 1613.99 32.05 o 13 7 0 223.95 227.60 20.06 o 15 7 0 2586.08 2448.03 53.05 o 17 7 0 66.13 81.19 25.08 o 19 7 0 550.33 493.27 29.64 o 21 7 0 7.59 -4.77 23.81 o 23 7 0 196.49 167.90 31.88 o 25 7 0 6.07 -18.37 31.89 o 27 7 0 1133.64 994.86 51.13 o 29 7 0 15.80 43.99 41.37 o 31 7 0 107.33 154.50 71.32 o 33 7 0 7.62 -22.89 58.33 o 0 8 0 18741.87 22749.86 270.46 o 2 8 0 24.78 27.68 19.24 o 4 8 0 5017.17 4998.04 61.35 o 6 8 0 2.82 -8.25 22.89 o 8 8 0 7979.84 8316.80 80.79 o 10 8 0 32.36 51.19 22.81 o 12 8 0 35362.20 37872.64 301.42 o 14 8 0 0.25 -5.61 26.81 o 16 8 0 141.06 170.93 31.14 o 18 8 0 7.67 19.08 29.41 o 20 8 0 3647.15 4063.16 78.85 o 22 8 0 12.91 17.26 33.64 o 24 8 0 3523.87 3627.08 102.30 o 26 8 0 1.09 4.67 43.07 o 28 8 0 529.63 803.04 59.68 o 30 8 0 9.30 24.84 48.68 o 32 8 0 1995.62 1974.07 101.46 o 1 9 0 226.63 198.46 26.44 o 3 9 0 193.28 150.85 25.66 o 5 9 0 392.68 397.50 30.62 o 7 9 0 380.35 316.46 30.40 o 9 9 0 50.77 19.76 26.83 o 11 9 0 528.42 506.39 32.26 o 13 9 0 1427.72 1387.19 43.40 o 15 9 0 226.73 205.85 34.10 o 17 9 0 319.75 352.80 36.40 o 19 9 0 14.13 -7.14 36.55 o 21 9 0 0.14 27.33 33.65 o 23 9 0 9.07 -23.35 38.42 o 25 9 0 2.27 24.00 43.15 o 27 9 0 112.10 142.63 59.58 o 29 9 0 64.18 79.60 52.71 o 0 10 0 11.40 -50.01 42.57 o 2 10 0 3063.73 3009.02 62.54 o 4 10 0 3.17 -12.21 32.01 o 6 10 0 705.33 921.86 43.21 o 8 10 0 10.34 -8.64 32.00 o 10 10 0 603.63 851.39 43.40 o 12 10 0 10.42 -5.01 33.34 o 14 10 0 1120.02 1284.60 51.95 o 16 10 0 2.48 -46.64 36.53 o 18 10 0 3639.40 3779.94 84.85 o 20 10 0 15.88 44.59 36.93 o 22 10 0 2131.41 2368.74 106.23 o 24 10 0 2.15 8.62 43.93 o 26 10 0 759.71 938.44 65.82 o 1 11 0 472.16 431.00 43.12 o 3 11 0 515.06 556.47 46.19 o 5 11 0 219.86 229.83 40.37 o 7 11 0 292.76 331.32 40.69 o 9 11 0 443.35 362.14 41.69 o 11 11 0 3.85 -2.81 35.39 o 13 11 0 49.17 29.31 38.81 o 15 11 0 1286.91 1230.91 55.54 o 17 11 0 465.08 451.04 45.13 o 19 11 0 106.16 108.60 38.40 o 21 11 0 456.40 425.97 50.90 o 23 11 0 359.53 333.92 61.61 o 0 12 0 687.85 504.71 73.42 o 2 12 0 0.38 -9.20 40.83 o 4 12 0 891.60 926.64 55.21 o 6 12 0 13.06 113.70 42.37 o 8 12 0 842.79 741.66 54.17 o 10 12 0 0.01 -5.57 46.59 o 12 12 0 46.09 41.30 44.84 o 14 12 0 0.19 15.99 44.02 o 16 12 0 411.59 363.68 45.40 o 18 12 0 4.30 -41.37 49.01 o 1 13 0 118.03 23.09 63.77 o 3 13 0 379.35 390.22 52.83 o 5 13 0 563.31 479.96 59.13 o 7 13 0 343.26 391.72 52.95 o 9 13 0 313.68 474.40 57.36 o 11 13 0 549.74 469.95 57.69 o -39 1 1 22.94 13.59 38.22 o -37 1 1 60.33 115.33 36.64 o -35 1 1 27.90 -2.32 35.11 o -33 1 1 20.36 15.71 32.30 o -31 1 1 1664.44 1648.57 47.61 o -29 1 1 1017.60 978.88 33.75 o -27 1 1 270.37 320.79 27.08 o -25 1 1 491.75 565.12 26.46 o -23 1 1 335.11 336.61 20.72 o -21 1 1 1779.29 1703.34 29.38 o -19 1 1 0.10 -13.96 14.39 o -17 1 1 3576.46 3611.74 37.87 o -15 1 1 188.12 188.17 13.45 o -13 1 1 2320.68 2272.39 25.43 o -11 1 1 346.63 376.94 12.43 o -9 1 1 5170.51 5172.02 37.34 o -7 1 1 2005.79 1897.80 21.14 o -5 1 1 7619.85 6998.89 56.26 o -3 1 1 5983.43 5224.20 58.31 o -1 1 1 9569.11 8004.76 78.76 o 1 1 1 8401.12 7013.11 90.26 o 3 1 1 3074.80 2467.64 43.19 o 5 1 1 3933.53 3481.98 44.58 o 7 1 1 2117.79 1999.64 39.80 o 9 1 1 3500.43 3472.04 39.71 o 11 1 1 1149.34 1215.22 17.97 o 13 1 1 3889.38 3888.40 38.83 o 15 1 1 132.59 153.60 14.16 o 17 1 1 1972.17 2081.80 32.12 o 19 1 1 20.09 12.70 16.79 o 21 1 1 354.59 385.66 21.98 o 23 1 1 53.01 35.11 22.78 o 25 1 1 2366.55 2315.27 45.58 o 27 1 1 1188.70 1121.20 35.44 o 29 1 1 161.03 132.68 26.66 o 31 1 1 1.22 -44.69 27.31 o 33 1 1 611.16 610.01 38.84 o 35 1 1 99.55 103.00 41.33 o 37 1 1 320.26 324.72 59.13 o -38 2 1 11.75 38.31 41.24 o -36 2 1 118.71 138.85 34.52 o -34 2 1 0.72 12.14 33.15 o -32 2 1 181.98 154.08 33.30 o -30 2 1 62.38 60.22 29.94 o -28 2 1 9074.25 9518.46 97.95 o -26 2 1 0.09 5.87 22.87 o -24 2 1 34.04 36.92 21.10 o -22 2 1 12.29 -5.49 19.17 o -20 2 1 170.71 160.82 16.90 o -18 2 1 72.40 64.67 9.17 o -16 2 1 18021.53 23040.68 157.60 o -14 2 1 0.02 -11.45 11.08 o -12 2 1 3966.75 5204.49 44.22 o -10 2 1 42.83 46.84 9.12 o -8 2 1 3595.23 4016.34 32.18 o -6 2 1 42.56 37.65 8.36 o -4 2 1 46099.05 54487.52 322.51 o -2 2 1 35.44 16.88 5.68 o 0 2 1 79123.25 95603.84 566.13 o 2 2 1 85.35 85.61 6.48 o 4 2 1 6289.28 7627.86 52.09 o 6 2 1 0.10 -9.38 9.31 o 8 2 1 93.87 158.79 9.20 o 10 2 1 5.25 1.20 8.91 o 12 2 1 24238.28 31723.42 230.04 o 14 2 1 0.04 0.12 11.31 o 16 2 1 1411.43 1856.83 28.08 o 18 2 1 3.04 -1.74 11.85 o 20 2 1 767.50 971.04 25.74 o 22 2 1 5.74 18.36 22.22 o 24 2 1 8131.96 8756.79 93.15 o 26 2 1 4.08 14.85 26.31 o 28 2 1 839.50 853.24 33.63 o 30 2 1 5.73 -19.53 28.22 o 32 2 1 1183.26 1359.32 47.92 o 34 2 1 6.50 7.80 39.52 o 36 2 1 407.25 612.52 64.77 o 38 2 1 2.30 -8.72 53.81 o -39 3 1 873.57 928.12 60.17 o -37 3 1 275.97 249.30 47.00 o -35 3 1 603.76 548.94 41.64 o -33 3 1 415.68 457.23 38.17 o -31 3 1 1216.93 1123.88 42.57 o -29 3 1 2198.93 2201.48 49.66 o -27 3 1 1261.56 1180.26 38.57 o -25 3 1 598.52 569.10 26.22 o -23 3 1 1034.30 975.40 28.87 o -21 3 1 1947.24 1851.49 33.81 o -19 3 1 840.56 739.78 20.73 o -17 3 1 5845.02 5716.52 50.43 o -15 3 1 2712.66 2584.26 31.86 o -13 3 1 3255.38 3052.81 32.84 o -11 3 1 3088.29 2781.69 28.34 o -9 3 1 4918.55 4752.59 38.24 o -7 3 1 3814.21 3729.68 33.43 o -5 3 1 4426.88 4166.51 37.43 o -3 3 1 4995.25 4740.03 36.42 o -1 3 1 3144.76 2845.98 27.51 o 1 3 1 2321.13 2201.47 23.95 o 3 3 1 3991.03 3814.49 36.96 o 5 3 1 7410.90 6923.03 53.05 o 7 3 1 3550.93 3336.09 31.47 o 9 3 1 3956.44 3573.65 32.01 o 11 3 1 3690.47 3609.64 34.31 o 13 3 1 10253.72 10208.66 82.31 o 15 3 1 943.72 693.29 17.99 o 17 3 1 1531.51 1406.64 26.50 o 19 3 1 1679.18 1495.31 29.84 o 21 3 1 2774.42 2779.25 43.37 o 23 3 1 2353.51 2119.04 39.58 o 25 3 1 1317.58 1307.38 43.32 o 27 3 1 879.59 794.10 35.25 o 29 3 1 1728.17 1520.06 43.07 o 31 3 1 2059.88 1783.35 55.93 o 33 3 1 314.13 286.15 41.15 o 35 3 1 969.13 856.64 66.93 o 37 3 1 470.00 464.87 72.19 o -38 4 1 868.07 933.31 67.33 o -36 4 1 5.03 11.29 39.21 o -34 4 1 303.70 343.78 39.04 o -32 4 1 2.41 52.83 35.59 o -30 4 1 617.14 730.90 37.83 o -28 4 1 20.19 46.61 28.67 o -26 4 1 295.86 223.98 30.22 o -24 4 1 29.10 33.17 21.74 o -22 4 1 399.57 389.82 22.86 o -20 4 1 37.26 14.62 19.41 o -18 4 1 412.00 300.19 20.18 o -16 4 1 5.28 20.55 13.27 o -14 4 1 634.50 852.72 20.02 o -12 4 1 38.59 38.02 13.14 o -10 4 1 126.36 176.14 13.41 o -8 4 1 25.55 -2.89 9.67 o -6 4 1 129.34 86.80 10.65 o -4 4 1 19.40 3.57 9.70 o -2 4 1 5283.70 6458.59 48.83 o 0 4 1 20.53 30.85 9.88 o 2 4 1 9915.87 13199.98 93.00 o 4 4 1 0.16 -18.84 9.42 o 6 4 1 1147.71 1494.68 20.10 o 8 4 1 0.73 3.95 9.62 o 10 4 1 115.28 67.50 14.00 o 12 4 1 1.54 -6.84 12.75 o 16 4 1 4.73 -11.40 15.90 o 18 4 1 176.25 261.49 20.84 o 20 4 1 1.91 -10.47 22.17 o 22 4 1 131.76 170.09 25.03 o 24 4 1 5.65 -10.60 25.95 o 26 4 1 340.37 282.13 29.02 o 28 4 1 0.08 -22.48 27.64 o 30 4 1 2496.15 2359.61 63.87 o 32 4 1 3.85 -21.05 35.68 o 34 4 1 739.07 699.79 52.53 o 36 4 1 0.04 -15.37 41.98 o -37 5 1 126.86 21.39 48.62 o -35 5 1 679.83 573.24 64.65 o -33 5 1 34.18 104.98 34.98 o -31 5 1 262.67 259.36 36.95 o -29 5 1 793.60 807.86 40.76 o -27 5 1 1424.95 1341.21 41.53 o -25 5 1 954.63 871.99 36.28 o -23 5 1 1031.65 915.08 32.24 o -21 5 1 2236.23 2071.53 39.64 o -19 5 1 2490.35 2339.39 39.33 o -17 5 1 2994.93 2924.04 40.80 o -15 5 1 324.74 256.56 18.30 o -13 5 1 2217.57 2001.51 30.06 o -11 5 1 3202.79 2789.51 34.99 o -9 5 1 3400.63 3140.26 37.51 o -7 5 1 3286.64 2816.37 32.06 o -5 5 1 4339.75 4089.10 41.88 o -3 5 1 7155.88 6498.68 65.55 o -1 5 1 7087.46 6700.77 56.08 o 1 5 1 5735.33 5323.57 44.71 o 3 5 1 3162.02 2771.61 29.52 o 5 5 1 4671.23 4195.49 40.89 o 7 5 1 2505.46 2081.81 27.26 o 9 5 1 4177.78 3757.78 39.13 o 11 5 1 1122.77 901.23 20.68 o 13 5 1 3549.84 3325.02 41.56 o 15 5 1 1711.34 1603.72 32.41 o 17 5 1 4049.78 3806.21 50.06 o 19 5 1 1462.41 1293.62 32.68 o 21 5 1 1734.46 1644.92 39.72 o 23 5 1 2393.26 2195.98 46.60 o 25 5 1 1045.40 1006.61 37.18 o 27 5 1 226.19 309.19 31.98 o 29 5 1 211.57 210.24 38.46 o 31 5 1 1079.59 1026.41 60.90 o 33 5 1 362.03 349.38 45.95 o 35 5 1 446.35 502.83 55.69 o -36 6 1 121.43 146.39 56.45 o -34 6 1 0.13 -8.83 40.87 o -32 6 1 132.95 36.05 42.16 o -30 6 1 34.99 94.17 37.37 o -28 6 1 5085.93 4761.72 91.60 o -26 6 1 16.58 59.78 34.81 o -24 6 1 139.46 176.01 29.68 o -22 6 1 4.89 -21.34 25.76 o -20 6 1 808.37 1004.10 31.53 o -18 6 1 0.83 -3.80 21.11 o -16 6 1 490.18 563.33 25.76 o -14 6 1 6.91 10.53 18.70 o -12 6 1 857.79 1082.75 25.78 o -10 6 1 5.72 -8.05 15.67 o -8 6 1 802.35 914.84 23.38 o -6 6 1 6.61 -5.71 10.82 o -4 6 1 10504.65 13517.93 112.54 o -2 6 1 8.66 0.63 12.56 o 0 6 1 15681.75 20323.45 145.56 o 2 6 1 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