#------------------------------------------------------------------------------ #$Date: 2024-07-13 04:57:40 +0300 (Sat, 13 Jul 2024) $ #$Revision: 293406 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312554.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_2312554 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 23.8054 _cell_length_b 23.8054 _cell_length_c 7.3222 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7797 _cod_data_source_file jx3084iHOFIIsup3.hkl _cod_data_source_block iHOFII _shelx_title ' b23102904a_0m_a.res in I4/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 480.45 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 -1 3 0 9127.21 7896.03 286.48 o 0 4 0 16160.14 11978.71 325.07 o -3 5 0 19362.82 20133.42 620.73 o 1 5 0 5722.72 5775.33 100.68 o -4 6 0 38721.47 35800.55 1711.93 o -2 6 0 34918.44 30814.43 927.57 o 0 6 0 13012.33 8759.21 286.48 o 2 6 0 4335.81 2897.18 55.43 o 6 6 0 77518.35 74812.59 2912.08 o -5 7 0 162506.33 123778.87 4227.36 o -3 7 0 24010.98 20816.84 571.48 o 1 7 0 925.28 451.46 14.98 o 5 7 0 194622.88 159885.17 5464.53 o 7 7 0 112034.00 103822.58 4626.38 o -6 8 0 97360.39 92107.73 2893.65 o -4 8 0 33366.82 30705.04 893.43 o -2 8 0 70587.19 75259.59 2626.95 o 0 8 0 18967.75 19046.55 574.64 o 2 8 0 605.18 342.86 14.70 o 4 8 0 2431.10 2570.45 54.13 o 6 8 0 89256.70 50022.37 1507.49 o 8 8 0 11168.70 9087.03 145.99 o -7 9 0 11862.07 7671.96 128.86 o -5 9 0 42761.71 34533.68 1000.06 o 1 9 0 32796.97 25563.95 881.86 o 3 9 0 19095.26 11616.57 210.91 o 7 9 0 644.17 650.23 19.88 o -8 10 0 4326.58 3867.01 69.43 o -6 10 0 15.20 76.73 7.91 o -2 10 0 127983.31 129801.28 4449.83 o 0 10 0 70533.73 60027.27 1591.88 o 2 10 0 41109.49 42793.99 1079.15 o 4 10 0 1114.05 810.42 16.24 o 6 10 0 18173.78 12905.29 186.56 o 8 10 0 21109.54 22432.29 359.66 o 10 10 0 2298.30 2963.32 52.66 o -9 11 0 50011.52 43546.59 789.58 o -7 11 0 1021.44 869.30 19.83 o -5 11 0 2736.79 3310.93 53.68 o -3 11 0 20127.79 17943.76 289.66 o -1 11 0 35566.45 29183.17 745.37 o 1 11 0 149468.98 137899.69 5755.96 o 5 11 0 91.38 22.35 5.67 o 11 11 0 87013.67 75450.45 1296.76 o -10 12 0 15702.03 13376.53 217.00 o -8 12 0 9324.10 5651.02 98.40 o -2 12 0 22100.30 20527.94 371.56 o 0 12 0 66778.22 50853.62 1353.08 o 2 12 0 23362.32 22777.74 465.19 o 4 12 0 3446.66 2686.62 50.55 o 6 12 0 8343.41 8221.52 132.30 o 8 12 0 28333.24 28417.30 528.09 o 10 12 0 9505.11 8090.14 136.05 o 12 12 0 40717.31 36050.65 733.99 o -11 13 0 35722.10 32879.41 578.27 o -9 13 0 9943.45 11473.20 182.30 o -7 13 0 3413.37 3382.66 66.91 o -5 13 0 6878.28 7257.50 117.21 o -3 13 0 36328.21 30927.93 537.68 o -1 13 0 79230.84 78898.77 1990.42 o 1 13 0 93162.84 98590.34 2627.42 o 3 13 0 21042.38 18171.25 376.62 o 5 13 0 14885.76 11773.74 239.26 o 9 13 0 47716.26 43553.25 876.54 o 11 13 0 48574.64 47220.42 950.56 o 13 13 0 45986.63 41262.49 832.86 o -12 14 0 42894.88 40112.54 861.18 o -10 14 0 19167.07 17318.57 284.16 o -8 14 0 3004.50 1616.19 36.28 o -4 14 0 915.24 648.76 23.75 o -2 14 0 18328.60 19318.70 317.12 o 0 14 0 25278.04 16920.22 319.86 o 2 14 0 31503.41 25085.07 560.77 o 4 14 0 95.24 70.44 9.41 o 6 14 0 4882.11 5119.44 102.70 o 12 14 0 3977.62 3014.45 96.13 o 14 14 0 8496.05 7599.59 161.55 o -13 15 0 783.70 592.35 27.84 o -11 15 0 3330.20 2302.31 52.73 o -9 15 0 10833.06 10822.93 189.31 o -7 15 0 3681.46 3677.98 75.77 o -5 15 0 23745.70 18395.64 325.28 o -1 15 0 14042.96 12395.35 216.20 o 1 15 0 24364.43 25858.19 532.28 o 3 15 0 2310.96 2492.77 51.79 o 5 15 0 22915.89 22005.50 436.07 o 7 15 0 11377.15 10864.04 214.76 o 9 15 0 11881.72 15032.50 324.61 o 11 15 0 13647.39 15429.85 307.85 o 13 15 0 8423.54 7813.76 156.41 o 15 15 0 16065.33 16054.39 326.43 o -14 16 0 5494.18 4928.05 110.76 o -12 16 0 4562.79 5256.63 115.98 o -10 16 0 5721.41 5048.52 104.31 o -8 16 0 7324.25 5945.46 110.81 o -6 16 0 13472.23 12115.33 215.47 o -4 16 0 22345.32 25799.00 503.99 o -2 16 0 12072.28 14731.07 295.20 o 0 16 0 6329.26 4610.41 105.41 o 2 16 0 1962.69 1636.25 40.44 o 4 16 0 14675.06 12323.42 239.29 o 6 16 0 23495.87 24588.17 558.58 o 8 16 0 11811.77 10131.88 257.49 o 10 16 0 148.09 37.76 25.67 o 12 16 0 22.35 43.19 9.01 o 14 16 0 906.96 984.82 40.67 o 16 16 0 1958.03 1592.23 54.42 o -15 17 0 7120.35 7529.80 220.46 o -13 17 0 879.40 537.12 24.95 o -11 17 0 4.37 11.20 12.14 o -9 17 0 8220.45 7682.44 162.12 o -7 17 0 47154.08 46022.08 1228.23 o -5 17 0 34864.05 33389.50 707.79 o -1 17 0 184.10 147.21 34.19 o 1 17 0 433.74 300.84 26.87 o 3 17 0 4538.31 4267.74 90.78 o 5 17 0 22571.97 19194.74 619.27 o 7 17 0 28498.44 24442.71 692.68 o 9 17 0 13486.26 13657.77 412.34 o 11 17 0 7638.79 6099.38 150.43 o 13 17 0 2108.93 2681.15 73.16 o 15 17 0 6960.88 6490.85 172.74 o 17 17 0 20650.96 18697.35 464.92 o -16 18 0 2681.52 2486.88 83.45 o -14 18 0 542.74 614.43 32.93 o -12 18 0 14.88 9.43 10.62 o -10 18 0 56.19 89.41 11.38 o -8 18 0 4677.73 4632.74 117.15 o -6 18 0 32432.58 30206.39 688.09 o -4 18 0 64231.62 62570.22 1656.58 o -2 18 0 7435.05 6962.02 153.27 o 0 18 0 3928.92 5378.06 116.79 o 2 18 0 527.64 277.30 15.81 o 4 18 0 22641.19 22129.92 598.33 o 6 18 0 68400.81 74191.53 2537.41 o 8 18 0 22784.20 23051.35 717.50 o 10 18 0 4600.52 4891.06 132.84 o 12 18 0 370.77 696.17 33.99 o 14 18 0 476.96 478.27 34.58 o 16 18 0 9210.23 8408.11 220.65 o 18 18 0 11104.85 11746.36 308.53 o -17 19 0 18395.73 18256.57 508.84 o -15 19 0 9329.66 10412.10 252.09 o -13 19 0 36.91 82.89 19.33 o -11 19 0 3480.30 2949.08 88.64 o -9 19 0 3912.61 3944.25 112.94 o -7 19 0 31569.64 31849.58 720.59 o -5 19 0 43207.28 44861.59 1276.20 o -3 19 0 5048.31 4844.53 151.12 o -1 19 0 1256.66 1283.67 39.10 o 1 19 0 4028.17 2862.15 68.42 o 3 19 0 6352.28 6040.82 138.80 o 5 19 0 12428.13 11669.39 318.89 o 7 19 0 12969.04 12762.73 297.04 o 9 19 0 19464.66 20508.62 560.00 o 11 19 0 18.17 29.29 12.96 o 13 19 0 7.24 24.49 10.16 o 15 19 0 1005.09 916.86 41.62 o 17 19 0 16994.65 17292.29 435.59 o 19 19 0 6671.09 6717.50 204.13 o -18 20 0 5933.76 6114.88 188.15 o -16 20 0 3533.61 3137.66 110.94 o -14 20 0 393.70 302.14 21.88 o -12 20 0 39.80 125.56 19.96 o -10 20 0 27.15 17.45 12.37 o -8 20 0 5931.53 5165.91 148.90 o -6 20 0 11326.57 11229.51 286.04 o -4 20 0 5931.55 5763.66 146.04 o -2 20 0 3532.03 3180.02 79.54 o 0 20 0 950.05 973.60 31.81 o 2 20 0 2045.56 2148.96 57.34 o 4 20 0 9114.77 9638.40 214.51 o 6 20 0 26894.22 28255.47 764.47 o 8 20 0 3357.22 3257.11 126.39 o 10 20 0 123.70 153.20 17.45 o 12 20 0 364.84 570.24 26.24 o 14 20 0 6492.06 6095.72 179.04 o 16 20 0 3939.40 3826.75 113.92 o 18 20 0 5063.27 4833.51 136.72 o 20 20 0 4114.68 4250.87 184.49 o -19 21 0 1816.04 1824.95 80.82 o -17 21 0 6633.87 6455.62 176.32 o -15 21 0 5829.14 6410.82 201.80 o -13 21 0 3426.41 3534.60 98.69 o -11 21 0 4128.64 4206.73 120.22 o -9 21 0 1185.11 1438.16 67.83 o -7 21 0 11369.71 12355.67 313.45 o -5 21 0 7719.48 9028.55 240.69 o -3 21 0 3480.78 4078.18 104.10 o -1 21 0 12144.81 12731.64 279.79 o 1 21 0 3298.29 2852.25 73.15 o 3 21 0 9203.46 9967.50 222.07 o 5 21 0 8018.79 7832.86 176.71 o 7 21 0 1886.66 2207.43 57.91 o 9 21 0 10353.54 11661.20 295.80 o 11 21 0 4185.98 3693.13 93.94 o 13 21 0 683.75 692.28 25.89 o 15 21 0 1485.08 1780.82 66.23 o 17 21 0 2759.52 2828.80 88.25 o 19 21 0 2580.23 2834.10 103.02 o 21 21 0 67.16 77.18 16.91 o -20 22 0 1371.70 1550.68 141.63 o -18 22 0 664.23 816.09 115.27 o -16 22 0 699.06 667.94 41.84 o -14 22 0 5377.03 5436.95 129.82 o -12 22 0 11640.06 12460.89 348.38 o -10 22 0 10284.13 10096.51 286.69 o -8 22 0 484.21 444.58 24.82 o -6 22 0 24.32 40.73 13.86 o -4 22 0 3560.44 3624.20 108.32 o -2 22 0 4237.90 4050.01 104.21 o 0 22 0 9709.64 9999.95 223.40 o 2 22 0 3687.77 3385.78 84.70 o 4 22 0 3905.38 3742.74 120.88 o 6 22 0 33.60 20.35 9.14 o 8 22 0 2.82 9.57 11.92 o 10 22 0 1872.54 1630.12 48.05 o 12 22 0 6035.00 6453.37 155.34 o 14 22 0 5504.75 5363.32 138.13 o 16 22 0 548.46 746.56 34.49 o 18 22 0 470.32 224.40 27.15 o 20 22 0 658.60 590.10 46.24 o -19 23 0 51.70 33.53 21.70 o -17 23 0 914.47 920.39 45.67 o -15 23 0 735.84 871.03 47.31 o -13 23 0 4015.67 3621.38 164.62 o -11 23 0 10354.63 10492.61 268.79 o -9 23 0 5546.59 6194.31 184.14 o -7 23 0 93.88 132.81 16.05 o -5 23 0 39.33 129.34 12.26 o -3 23 0 2503.31 2380.46 70.59 o -1 23 0 18222.20 19689.35 434.97 o 1 23 0 11397.91 12697.51 251.63 o 3 23 0 7843.61 9504.06 211.34 o 5 23 0 162.20 141.61 11.97 o 7 23 0 37.53 53.14 20.77 o 9 23 0 7115.37 6664.27 160.11 o 11 23 0 14974.92 14472.60 361.54 o 13 23 0 11583.85 11844.10 313.47 o 15 23 0 8087.90 7428.76 215.00 o 17 23 0 370.96 269.00 21.16 o 19 23 0 177.11 299.50 52.95 o -18 24 0 147.03 38.04 10.86 o -16 24 0 22.84 23.16 9.64 o -14 24 0 9244.16 9144.87 283.64 o -12 24 0 20024.38 19424.06 529.15 o -10 24 0 5079.81 4821.37 140.18 o -8 24 0 1160.33 1199.96 37.88 o -6 24 0 146.66 116.07 16.60 o -4 24 0 2878.88 3431.64 90.58 o -2 24 0 10597.26 11341.38 240.80 o 0 24 0 23521.11 23818.01 484.13 o 2 24 0 11998.57 12322.92 272.04 o 4 24 0 1089.39 1343.57 43.08 o 6 24 0 50.56 26.35 13.30 o 8 24 0 29.56 59.81 10.17 o 10 24 0 5805.72 6098.92 153.59 o 12 24 0 11356.75 11983.41 374.30 o 14 24 0 8521.35 8861.49 253.07 o 16 24 0 502.76 783.32 40.34 o 18 24 0 701.21 474.94 38.59 o -17 25 0 39.40 25.61 9.99 o -15 25 0 28.71 48.29 10.30 o -13 25 0 3278.38 3399.82 174.54 o -11 25 0 5290.71 5358.01 135.53 o -9 25 0 2136.27 2608.69 84.42 o -7 25 0 341.81 491.02 34.80 o -5 25 0 3689.33 3988.55 107.80 o -3 25 0 52.83 42.25 12.76 o -1 25 0 15844.08 17230.42 381.66 o 1 25 0 11337.08 12776.84 303.01 o 3 25 0 2596.24 2877.00 70.87 o 5 25 0 63.18 36.99 14.46 o 7 25 0 36.78 71.86 11.04 o 9 25 0 2526.60 2732.96 77.26 o 11 25 0 6596.33 6175.79 164.34 o 13 25 0 8645.74 9676.42 280.08 o 15 25 0 3083.96 2906.86 142.37 o 17 25 0 1276.63 1335.00 104.51 o -14 26 0 2450.64 2332.74 157.50 o -12 26 0 6094.64 6467.46 174.41 o -10 26 0 5262.82 5623.74 157.01 o -8 26 0 1237.53 1189.91 46.03 o -6 26 0 2336.73 2303.47 68.48 o -4 26 0 5655.38 5257.71 135.08 o -2 26 0 6351.32 6538.17 156.31 o 0 26 0 5182.44 5618.31 142.88 o 2 26 0 8397.98 8675.79 198.84 o 4 26 0 5203.43 5816.56 146.43 o 6 26 0 1780.07 1765.28 57.68 o 8 26 0 204.92 140.83 18.37 o 10 26 0 3887.24 4126.66 113.83 o 12 26 0 4953.51 5417.54 161.69 o 14 26 0 1841.70 1638.78 90.51 o -13 27 0 1779.45 1792.72 107.63 o -11 27 0 3919.66 4025.92 127.08 o -9 27 0 3871.92 4177.21 135.18 o -7 27 0 2125.09 2157.23 81.54 o -5 27 0 122.80 55.94 14.30 o -3 27 0 528.16 778.34 31.60 o -1 27 0 1910.38 2019.91 67.91 o 1 27 0 436.19 580.15 31.74 o 3 27 0 457.25 546.36 31.50 o 5 27 0 158.31 90.98 45.89 o 7 27 0 1755.06 2239.28 91.66 o 9 27 0 2500.82 2362.10 70.63 o 11 27 0 285.70 257.52 19.83 o 13 27 0 250.52 415.98 42.35 o -12 28 0 24.88 32.62 11.68 o -10 28 0 484.26 623.67 36.60 o -8 28 0 1523.50 2005.26 73.60 o -6 28 0 5186.20 5133.42 195.72 o -4 28 0 2970.50 2426.76 71.80 o -2 28 0 620.10 716.44 39.95 o 0 28 0 301.49 465.66 30.27 o 2 28 0 1984.36 2003.23 62.64 o 4 28 0 7531.82 7461.64 216.81 o 6 28 0 5185.91 4948.00 158.10 o 8 28 0 4113.00 4079.00 133.04 o 10 28 0 1584.77 1877.48 100.32 o 12 28 0 1970.27 1905.93 81.12 o -9 29 0 2246.24 2106.69 175.35 o -7 29 0 8537.73 8401.12 566.11 o -5 29 0 6813.37 7515.85 504.09 o -3 29 0 2694.86 2875.68 96.42 o -1 29 0 835.45 840.14 44.53 o 1 29 0 93.76 120.78 16.99 o 3 29 0 601.84 635.89 30.32 o 5 29 0 2114.19 2354.21 123.84 o 7 29 0 6197.33 5888.02 277.71 o 9 29 0 2351.87 1969.59 66.42 o -4 30 0 4625.64 5109.21 206.02 o -2 30 0 70.16 112.99 17.28 o 0 30 0 472.79 289.07 34.08 o 2 30 0 11.64 9.56 12.64 o 4 30 0 3532.43 3030.40 97.40 o -1 2 1 50302.21 37653.88 914.89 o 1 2 1 21972.20 21207.60 639.07 o 0 3 1 22163.71 20543.25 513.38 o 2 3 1 3401.18 1872.88 22.87 o -3 4 1 43861.86 55373.32 1249.71 o 3 4 1 67.90 85.92 2.70 o -4 5 1 72405.75 75756.28 2224.02 o -2 5 1 8285.10 10679.97 173.86 o 0 5 1 38194.16 52152.98 1272.71 o 2 5 1 10444.90 16626.90 339.34 o 4 5 1 90.08 135.04 5.81 o -5 6 1 56823.43 41359.23 1124.55 o -1 6 1 30053.18 45009.40 1210.87 o 1 6 1 23039.13 24690.04 750.67 o 5 6 1 17197.09 20936.92 336.49 o -6 7 1 14564.32 12176.76 150.76 o -4 7 1 9841.45 11282.41 141.24 o -2 7 1 1899.52 1385.27 19.49 o 0 7 1 30645.06 30028.05 864.11 o 2 7 1 1116.03 532.70 9.99 o 4 7 1 10876.38 15796.44 238.91 o 6 7 1 12733.06 15439.71 245.37 o -7 8 1 21799.59 29332.72 476.90 o -5 8 1 11961.47 14671.72 183.82 o -3 8 1 8495.75 10189.64 152.24 o -1 8 1 638.63 567.32 9.66 o 3 8 1 11247.30 8631.97 116.11 o 5 8 1 12211.23 14568.99 201.05 o 7 8 1 9513.05 6283.07 79.10 o -8 9 1 1167.57 1271.26 17.74 o -6 9 1 3072.10 2093.04 27.52 o -4 9 1 180.54 423.52 11.73 o -2 9 1 564.38 823.15 13.62 o 8 9 1 12987.56 9898.68 143.34 o -7 10 1 9.40 42.82 5.75 o -5 10 1 942.81 1418.15 19.32 o -3 10 1 5557.96 4413.31 55.20 o -1 10 1 14032.05 12947.61 159.73 o 1 10 1 12366.85 15062.34 202.08 o 3 10 1 13397.88 14215.38 172.57 o 7 10 1 4454.05 5083.52 59.13 o 9 10 1 17388.98 21671.61 244.96 o -10 11 1 4962.91 6088.30 75.07 o -8 11 1 2315.97 2306.60 31.36 o -6 11 1 5578.06 6047.19 71.89 o -4 11 1 2240.28 2990.68 41.00 o -2 11 1 18280.70 19753.42 241.33 o 0 11 1 16082.88 16247.24 215.91 o 2 11 1 13567.63 15166.89 195.95 o 6 11 1 25445.71 22231.70 287.80 o 8 11 1 12178.63 12479.97 144.69 o 10 11 1 9047.05 6590.76 83.93 o -11 12 1 16521.95 17149.80 219.47 o -9 12 1 5956.87 5014.57 71.46 o -7 12 1 4938.13 3918.26 52.43 o -5 12 1 4193.20 3583.48 44.42 o -3 12 1 1083.62 1233.52 18.68 o -1 12 1 31456.72 29401.62 420.49 o 1 12 1 20347.11 21757.89 311.06 o 3 12 1 2464.89 2661.50 33.87 o 5 12 1 9670.10 11461.71 149.61 o 7 12 1 36045.50 42727.79 660.65 o 9 12 1 110.36 86.06 8.54 o 11 12 1 12822.29 10494.33 138.84 o -12 13 1 14713.75 13153.35 196.05 o -10 13 1 3549.33 3609.97 53.62 o -8 13 1 6266.04 7095.75 94.08 o -6 13 1 21990.34 23243.45 318.92 o -4 13 1 12316.10 15277.76 176.20 o 0 13 1 11541.72 9306.48 119.23 o 2 13 1 5240.23 4937.10 66.53 o 4 13 1 5374.59 6006.97 79.30 o 6 13 1 5642.44 4060.51 56.63 o 8 13 1 919.51 1259.97 22.45 o 10 13 1 2815.77 3066.99 51.99 o 12 13 1 25850.57 27131.76 389.20 o -13 14 1 2924.68 2967.63 49.80 o -11 14 1 2744.89 3259.41 52.43 o -9 14 1 3313.80 3210.71 46.39 o -7 14 1 349.69 312.45 14.89 o -5 14 1 496.18 459.60 10.65 o -3 14 1 8855.46 9602.58 116.97 o -1 14 1 21063.47 24854.86 354.60 o 1 14 1 16273.87 17980.23 233.91 o 3 14 1 10622.30 12657.23 171.18 o 5 14 1 828.21 775.67 19.69 o 7 14 1 77.90 45.86 14.34 o 9 14 1 3107.46 3688.72 64.15 o 11 14 1 4245.72 3618.15 77.84 o 13 14 1 1945.72 2263.28 42.72 o -14 15 1 138.44 215.86 15.50 o -12 15 1 1852.32 1733.36 32.97 o -10 15 1 3348.16 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