#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:03:09 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199077 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020785.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_2020785 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.5127 _cell_length_b 19.5127 _cell_length_c 17.6134 _exptl_crystal_F_000 2816.00 _reflns_d_resolution_high 0.7390 _cod_data_source_file ky3120IIIsup2.hkl _cod_data_source_block III _shelx_title ' LamoCroto in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 539.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 4 0 10975.00 12432.62 254.15 o 0 4 0 18618.25 17949.19 205.07 o 2 4 0 123881.66 130368.73 530.91 o 4 4 0 7221.70 6740.41 127.16 o -4 6 0 42134.34 41364.91 409.25 o -2 6 0 3514.56 3121.17 63.47 o 0 6 0 48121.97 47606.37 410.29 o 2 6 0 97929.27 94845.83 563.81 o 4 6 0 5844.32 5152.50 94.34 o 6 6 0 73623.45 80262.24 539.08 o -6 8 0 11872.65 11796.07 193.25 o -4 8 0 1318.38 1127.79 50.00 o -2 8 0 604.67 710.52 60.44 o 0 8 0 2033.26 2099.77 101.18 o 2 8 0 15502.32 17967.22 244.53 o 4 8 0 11235.14 13412.50 175.47 o 6 8 0 14527.21 14024.35 211.35 o 8 8 0 458.67 740.13 48.39 o -8 10 0 17112.29 18824.88 409.88 o -6 10 0 3390.57 3917.37 71.64 o -4 10 0 1576.04 1437.58 103.73 o -2 10 0 20042.84 22127.13 484.01 o 0 10 0 4389.54 5137.18 178.62 o 2 10 0 12925.22 14230.35 205.18 o 4 10 0 922.52 534.19 69.96 o 6 10 0 2505.03 2248.20 81.90 o 8 10 0 7014.84 7413.19 214.46 o 10 10 0 336.93 341.82 29.72 o -10 12 0 788.03 817.96 50.56 o -8 12 0 15.16 21.57 10.47 o -6 12 0 1.66 36.36 39.97 o -4 12 0 854.17 880.83 89.74 o -2 12 0 28.50 24.94 48.00 o 0 12 0 8033.24 8566.26 252.25 o 2 12 0 1536.49 1148.08 92.55 o 4 12 0 2816.72 2741.82 143.61 o 6 12 0 918.53 828.59 79.55 o 8 12 0 2803.43 2672.02 140.39 o 10 12 0 118.53 120.27 46.26 o 12 12 0 4.41 -26.68 43.83 o -12 14 0 2.18 -16.24 36.70 o -10 14 0 373.11 461.83 81.75 o -8 14 0 918.68 936.14 64.18 o -6 14 0 160.80 157.55 31.71 o -4 14 0 1531.01 1843.37 137.59 o -2 14 0 1997.27 1985.22 69.40 o 0 14 0 1176.95 1139.44 103.99 o 2 14 0 4761.60 4743.14 207.69 o 4 14 0 8.94 1.24 31.89 o 6 14 0 1015.75 957.52 94.01 o 8 14 0 688.89 665.04 82.86 o 10 14 0 248.21 279.03 58.02 o 12 14 0 312.61 452.19 79.47 o 14 14 0 731.20 858.15 112.35 o -14 16 0 22.71 19.40 41.98 o -12 16 0 145.88 279.06 75.21 o -10 16 0 280.27 328.65 75.13 o -8 16 0 1427.86 1626.92 148.19 o -6 16 0 724.59 925.23 114.66 o -4 16 0 1707.59 1583.12 139.31 o -2 16 0 758.48 700.52 42.75 o 0 16 0 129.79 105.14 20.43 o 2 16 0 826.55 839.11 98.93 o 4 16 0 129.07 39.62 41.43 o 6 16 0 115.31 47.16 41.56 o 8 16 0 6.70 37.12 42.47 o 10 16 0 2089.70 1901.69 155.48 o 12 16 0 60.76 87.60 47.55 o 14 16 0 254.10 243.18 71.10 o 16 16 0 94.43 141.05 62.02 o -14 18 0 418.72 507.02 108.08 o -12 18 0 9.71 103.36 67.45 o -10 18 0 175.29 293.05 80.17 o -8 18 0 21.63 45.86 46.83 o -6 18 0 40.49 -29.18 56.03 o -4 18 0 31.07 -57.64 60.09 o -2 18 0 134.65 149.58 22.69 o 0 18 0 41.99 51.93 25.31 o 2 18 0 297.69 249.43 68.85 o 4 18 0 434.61 419.35 76.90 o 6 18 0 3.81 46.39 41.67 o 8 18 0 481.76 400.92 78.82 o 10 18 0 1.27 -11.09 45.80 o 12 18 0 552.71 685.50 105.19 o 14 18 0 470.49 552.82 100.97 o 16 18 0 14.29 -58.68 58.68 o -12 20 0 133.12 166.63 67.18 o -10 20 0 111.11 126.92 64.51 o -8 20 0 199.44 91.63 48.00 o -6 20 0 10.38 -62.69 62.69 o -4 20 0 14.72 -25.44 52.52 o -2 20 0 0.06 8.19 45.07 o 0 20 0 29.67 57.27 51.59 o 2 20 0 151.34 127.72 26.32 o 4 20 0 0.07 -36.72 51.66 o 6 20 0 9.56 -10.80 42.40 o 8 20 0 73.57 74.83 53.51 o 10 20 0 69.05 -4.18 35.39 o 12 20 0 62.10 163.83 64.81 o 14 20 0 36.05 20.01 42.83 o -8 22 0 45.57 32.17 42.37 o -6 22 0 3.24 -44.72 60.64 o -4 22 0 14.74 -43.11 57.87 o -2 22 0 11.47 -1.84 42.41 o 0 22 0 49.07 16.90 46.93 o 2 22 0 3.10 -2.28 39.19 o 4 22 0 158.26 188.18 70.10 o 6 22 0 3.83 -7.31 40.11 o 8 22 0 11.44 31.17 37.85 o 10 22 0 49.51 45.69 44.48 o 12 22 0 58.97 69.18 47.21 o -2 24 0 0.00 43.63 47.54 o 0 24 0 83.95 149.81 67.29 o 2 24 0 42.87 -47.95 62.24 o 4 24 0 10.81 -31.83 53.44 o 6 24 0 0.26 -38.83 55.82 o 8 24 0 104.31 147.84 57.70 o 10 24 0 87.07 54.56 42.99 o -2 3 1 40922.81 36592.21 1880.78 o 0 3 1 12861.32 13303.20 146.95 o 2 3 1 37124.35 34541.82 232.15 o -3 4 1 8874.96 11883.46 87.44 o -1 4 1 49186.77 49139.02 389.95 o 1 4 1 23452.92 23538.41 163.65 o 3 4 1 26478.82 26373.92 151.78 o -4 5 1 16311.94 15038.81 100.69 o -2 5 1 58480.91 61612.58 927.75 o 0 5 1 0.22 11.58 19.05 o 2 5 1 291380.09 273370.16 768.24 o 4 5 1 41864.98 45096.71 297.36 o -5 6 1 587.07 778.92 26.32 o -3 6 1 140.64 300.43 17.22 o -1 6 1 5220.97 4229.18 134.58 o 1 6 1 642.00 731.80 51.68 o 3 6 1 17466.50 16699.95 134.36 o 5 6 1 38741.45 39091.73 305.70 o -6 7 1 3955.44 3786.84 84.31 o -4 7 1 1234.35 1068.29 42.02 o -2 7 1 1127.27 1491.89 41.62 o 0 7 1 2009.89 2062.05 66.87 o 2 7 1 9229.76 9499.48 111.88 o 4 7 1 1606.00 1979.29 44.18 o 6 7 1 1199.92 1303.71 37.20 o -7 8 1 71.65 113.59 14.71 o -5 8 1 4180.77 4451.21 48.19 o -3 8 1 43.22 22.26 11.00 o -1 8 1 2871.12 3515.71 90.70 o 1 8 1 21154.51 21782.94 183.06 o 3 8 1 39168.52 38736.68 209.05 o 5 8 1 3931.91 4171.74 68.96 o 7 8 1 26.20 36.17 13.59 o -8 9 1 357.55 386.97 18.86 o -6 9 1 399.17 468.88 36.48 o -4 9 1 185.01 182.40 28.02 o -2 9 1 8.82 50.01 9.13 o 0 9 1 690.32 680.09 43.89 o 2 9 1 839.93 1022.78 43.26 o 4 9 1 20129.11 20536.28 161.93 o 6 9 1 4155.92 4095.54 73.10 o 8 9 1 1589.94 1662.46 57.76 o -9 10 1 93.40 85.21 12.34 o -7 10 1 147.98 197.29 13.49 o -5 10 1 42.60 27.49 10.59 o -3 10 1 171.12 263.94 15.67 o -1 10 1 16767.52 17979.92 350.42 o 1 10 1 947.02 786.63 40.09 o 3 10 1 3716.23 3579.75 72.70 o 5 10 1 20900.94 21833.21 185.55 o 7 10 1 105.95 105.90 15.21 o 9 10 1 1930.26 2036.46 57.65 o -10 11 1 7527.13 7521.06 145.80 o -8 11 1 4377.35 4654.10 61.04 o -6 11 1 176.65 149.78 16.31 o -4 11 1 5826.60 5843.81 98.95 o -2 11 1 3476.33 3568.76 55.56 o 0 11 1 15.99 32.29 15.40 o 2 11 1 274.26 202.47 24.26 o 4 11 1 5818.24 6357.37 100.68 o 6 11 1 290.78 343.75 29.32 o 8 11 1 883.29 940.96 46.32 o 10 11 1 0.39 5.76 14.55 o -11 12 1 3.71 -1.05 17.71 o -9 12 1 0.98 16.51 9.47 o -7 12 1 655.14 681.60 28.84 o -5 12 1 965.75 959.54 78.90 o -3 12 1 8971.44 9385.23 113.83 o -1 12 1 1182.48 1287.06 50.23 o 1 12 1 11133.84 11018.61 203.00 o 3 12 1 224.38 246.51 35.69 o 5 12 1 2319.16 2281.77 73.71 o 7 12 1 2506.52 2248.38 72.68 o 9 12 1 104.59 184.57 26.47 o 11 12 1 1031.54 1070.31 57.01 o -12 13 1 0.31 -17.33 38.22 o -10 13 1 1032.61 1256.46 63.27 o -8 13 1 602.91 537.83 29.85 o -6 13 1 406.56 381.20 28.17 o -4 13 1 15.52 52.83 17.80 o -2 13 1 112.15 169.81 22.94 o 0 13 1 72.17 42.74 12.38 o 2 13 1 44.46 20.80 22.77 o 4 13 1 2303.53 2121.45 92.17 o 6 13 1 184.75 202.90 34.54 o 8 13 1 8.85 3.59 19.00 o 10 13 1 106.39 126.02 34.33 o 12 13 1 35.89 25.86 21.79 o -13 14 1 0.08 -2.61 24.32 o -11 14 1 156.49 138.25 36.95 o -9 14 1 409.72 435.07 49.53 o -7 14 1 1476.77 1337.55 62.53 o -5 14 1 3116.29 3426.05 205.27 o -3 14 1 128.41 113.28 24.17 o -1 14 1 850.43 823.42 32.07 o 1 14 1 773.91 782.64 62.78 o 3 14 1 719.70 714.76 60.41 o 5 14 1 323.18 270.34 36.60 o 7 14 1 767.20 725.86 58.79 o 9 14 1 74.64 47.53 25.05 o 11 14 1 141.20 97.90 31.22 o 13 14 1 128.91 168.48 41.58 o -14 15 1 211.44 227.21 48.31 o -12 15 1 3.21 -25.39 28.53 o -10 15 1 97.54 148.89 39.79 o -8 15 1 0.70 50.04 27.41 o -6 15 1 845.82 799.55 59.88 o -4 15 1 619.70 681.01 41.07 o -2 15 1 160.66 184.52 15.17 o 0 15 1 0.03 -5.88 14.88 o 2 15 1 9.17 46.82 68.85 o 4 15 1 7.46 -8.72 44.54 o 6 15 1 739.30 696.96 61.38 o 8 15 1 431.04 338.91 36.97 o 10 15 1 187.49 164.90 49.06 o 12 15 1 4.47 -34.92 34.92 o 14 15 1 38.71 15.19 26.40 o -15 16 1 13.08 -23.38 36.68 o -13 16 1 49.86 2.28 30.65 o -11 16 1 105.33 85.05 34.81 o -9 16 1 281.84 318.24 55.09 o -7 16 1 107.06 102.40 25.87 o -5 16 1 670.58 794.80 82.52 o -3 16 1 304.96 266.77 18.70 o -1 16 1 259.39 291.33 22.11 o 1 16 1 267.01 243.88 26.88 o 3 16 1 13.33 22.11 26.39 o 5 16 1 18.32 -33.31 33.31 o 7 16 1 50.43 9.34 24.80 o 9 16 1 775.32 778.06 54.03 o 11 16 1 18.99 6.10 29.18 o 13 16 1 139.38 171.59 40.39 o 15 16 1 11.37 -5.02 33.69 o -16 17 1 137.92 179.67 50.22 o -14 17 1 3.14 20.10 46.72 o -12 17 1 75.49 124.82 44.12 o -10 17 1 18.34 30.63 31.99 o -8 17 1 334.87 264.39 46.14 o -6 17 1 366.61 390.42 86.65 o -4 17 1 34.12 -1.66 30.28 o -2 17 1 1.33 -11.86 11.86 o 0 17 1 88.52 61.60 12.79 o 2 17 1 1.38 29.88 28.18 o 4 17 1 144.59 127.69 35.01 o 6 17 1 1.47 -0.49 26.25 o 8 17 1 27.04 46.90 23.94 o 10 17 1 10.81 3.35 25.52 o 12 17 1 72.79 99.94 35.25 o 14 17 1 0.75 -14.51 29.41 o 16 17 1 0.08 13.67 33.11 o -15 18 1 17.05 69.93 41.22 o -13 18 1 10.68 41.32 75.00 o -11 18 1 79.21 114.32 69.96 o -9 18 1 3.35 -72.63 82.45 o -7 18 1 122.40 78.81 33.34 o -5 18 1 384.14 344.88 51.72 o -3 18 1 234.05 281.11 29.00 o -1 18 1 11.72 6.96 10.31 o 1 18 1 451.99 456.32 29.70 o 3 18 1 10.43 16.72 34.83 o 5 18 1 837.15 707.35 70.44 o 7 18 1 421.36 532.78 61.46 o 9 18 1 72.41 90.54 25.33 o 11 18 1 65.21 50.84 30.74 o 13 18 1 14.46 36.41 29.59 o 15 18 1 17.10 12.65 32.89 o -14 19 1 115.64 176.36 52.67 o -12 19 1 15.83 46.59 37.35 o -10 19 1 46.09 78.56 79.46 o -8 19 1 90.58 86.45 80.93 o -6 19 1 43.12 -31.73 38.32 o -4 19 1 100.97 137.31 41.68 o -2 19 1 376.74 327.13 31.36 o 0 19 1 106.81 103.57 16.95 o 2 19 1 5.00 -5.25 23.93 o 4 19 1 106.25 86.81 32.42 o 6 19 1 89.05 123.67 38.51 o 8 19 1 0.00 15.86 29.39 o 10 19 1 18.34 -17.63 27.68 o 12 19 1 34.86 34.53 28.19 o 14 19 1 1.24 -5.25 27.85 o -13 20 1 2.57 -64.41 64.41 o -11 20 1 241.71 374.13 144.63 o -9 20 1 169.49 217.11 49.17 o -7 20 1 29.09 -44.90 44.90 o -5 20 1 63.30 4.09 35.59 o -3 20 1 138.82 132.22 40.94 o -1 20 1 86.58 85.10 33.62 o 1 20 1 0.11 2.95 16.52 o 3 20 1 124.24 130.16 37.95 o 5 20 1 4.35 -22.73 29.94 o 7 20 1 658.91 717.06 58.93 o 9 20 1 209.52 184.62 34.02 o 11 20 1 6.59 27.13 26.96 o 13 20 1 96.86 60.23 33.55 o -10 21 1 7.01 -25.39 39.39 o -8 21 1 189.92 235.22 53.33 o -6 21 1 49.18 22.27 31.17 o -4 21 1 12.71 -5.19 31.13 o -2 21 1 6.79 -15.35 33.92 o 0 21 1 1.61 9.41 28.90 o 2 21 1 20.79 3.81 29.57 o 4 21 1 38.38 -35.04 37.68 o 6 21 1 0.96 -32.12 32.12 o 8 21 1 17.66 17.46 22.15 o 10 21 1 19.63 4.57 33.16 o 12 21 1 4.72 18.07 55.19 o -9 22 1 29.47 -25.88 35.12 o -7 22 1 102.47 114.81 41.04 o -5 22 1 0.26 10.53 32.80 o -3 22 1 50.62 45.69 35.02 o -1 22 1 18.55 46.67 35.82 o 1 22 1 0.84 29.82 33.41 o 3 22 1 59.53 20.86 32.24 o 5 22 1 10.16 0.54 41.12 o 7 22 1 10.67 2.95 23.48 o 9 22 1 48.46 82.19 28.21 o 11 22 1 0.72 -7.61 30.24 o -6 23 1 21.09 -19.84 35.16 o -4 23 1 2.44 13.09 35.11 o -2 23 1 44.35 36.39 35.64 o 0 23 1 3.98 27.59 35.09 o 2 23 1 0.48 19.10 50.71 o 4 23 1 3.36 -30.10 33.30 o 6 23 1 3.86 -1.01 26.59 o 8 23 1 1.77 -23.15 30.34 o 10 23 1 12.84 -7.52 41.28 o -3 24 1 12.14 70.25 42.37 o -1 24 1 0.02 68.78 44.07 o 1 24 1 55.20 98.10 39.80 o 3 24 1 3.71 -3.28 35.38 o 5 24 1 95.33 118.79 42.69 o 7 24 1 16.05 3.19 28.66 o 9 24 1 24.54 60.05 33.21 o 0 25 1 39.83 68.72 58.13 o 2 25 1 26.83 -5.35 34.39 o 4 25 1 0.98 -12.68 37.83 o 6 25 1 7.94 23.50 52.17 o 8 25 1 0.11 -13.07 42.21 o 2 2 2 3184.04 3739.61 87.84 o -1 3 2 3929.32 3839.48 91.47 o 1 3 2 17593.18 16459.04 123.11 o 3 3 2 17540.38 15885.59 72.30 o -2 4 2 197.56 135.89 28.02 o 0 4 2 760.16 580.40 45.50 o 2 4 2 138956.39 132294.09 585.25 o 4 4 2 16105.68 16944.33 94.19 o -3 5 2 15402.04 15971.19 224.94 o -1 5 2 440.77 475.68 44.54 o 1 5 2 1489.82 1065.27 41.72 o 3 5 2 62329.82 60446.03 491.24 o 5 5 2 249.39 221.74 14.38 o -4 6 2 5983.30 6340.61 75.24 o -2 6 2 7130.58 6756.85 82.69 o 0 6 2 15119.79 14539.15 164.23 o 2 6 2 5640.95 5517.39 76.46 o 4 6 2 3086.20 2932.79 48.81 o 6 6 2 855.35 1136.79 33.73 o -5 7 2 720.94 508.12 16.25 o -3 7 2 575.55 454.24 26.90 o -1 7 2 13985.00 13995.61 259.73 o 1 7 2 51.63 100.97 29.29 o 3 7 2 22691.24 20691.57 160.33 o 5 7 2 7056.97 7570.57 168.81 o 7 7 2 7004.56 8264.55 140.41 o -6 8 2 10169.63 9812.63 172.30 o -4 8 2 2866.77 2886.50 45.62 o -2 8 2 3721.90 3810.85 102.43 o 0 8 2 9492.79 10750.82 162.04 o 2 8 2 2514.96 2709.58 63.74 o 4 8 2 8556.60 9493.71 93.25 o 6 8 2 3703.34 3433.95 63.96 o 8 8 2 100.80 130.11 15.09 o -7 9 2 9155.93 8442.49 77.85 o -5 9 2 604.50 449.63 23.11 o -3 9 2 2850.03 2371.24 62.10 o -1 9 2 1486.19 1530.63 49.55 o 1 9 2 4059.80 3693.46 101.36 o 3 9 2 16730.65 17705.75 171.57 o 5 9 2 82.58 48.31 18.38 o 7 9 2 2588.74 2725.25 59.54 o 9 9 2 393.59 383.11 27.74 o -8 10 2 1430.41 1360.14 31.97 o -6 10 2 96.19 68.91 10.45 o -4 10 2 12768.98 12917.95 302.79 o -2 10 2 10.59 18.68 14.50 o 0 10 2 7047.68 7159.18 111.58 o 2 10 2 3931.48 3818.88 85.56 o 4 10 2 14916.59 15696.49 151.13 o 6 10 2 9820.37 10521.44 111.27 o 8 10 2 3294.02 3147.72 66.98 o 10 10 2 0.28 9.15 13.96 o -9 11 2 13.07 46.65 14.95 o -7 11 2 5075.00 5304.40 86.04 o -5 11 2 3367.56 3477.46 80.65 o -3 11 2 778.38 696.27 37.45 o -1 11 2 4159.78 3734.25 84.04 o 1 11 2 1394.54 1587.86 89.65 o 3 11 2 851.55 902.66 44.85 o 5 11 2 73.17 59.38 14.45 o 7 11 2 960.40 1365.31 47.81 o 9 11 2 130.11 200.42 26.75 o 11 11 2 8.20 28.94 12.12 o -10 12 2 48.29 56.13 17.55 o -8 12 2 0.39 12.18 12.97 o -6 12 2 754.12 819.15 43.04 o -4 12 2 78.58 75.95 18.54 o -2 12 2 1077.38 1071.54 33.76 o 0 12 2 11085.17 11580.21 154.35 o 2 12 2 30.57 27.00 20.51 o 4 12 2 2343.75 2262.01 72.66 o 6 12 2 2592.62 2692.96 68.38 o 8 12 2 6564.20 6613.91 121.91 o 10 12 2 1163.47 1138.88 53.41 o 12 12 2 44.71 12.70 24.45 o -11 13 2 39.27 -24.05 34.30 o -9 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