#------------------------------------------------------------------------------ #$Date: 2023-06-29 18:25:05 +0300 (Thu, 29 Jun 2023) $ #$Revision: 284683 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312134.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_2312134 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.8200 _cell_length_b 19.1100 _cell_length_c 19.2800 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.9611 _cod_data_source_file op3019Isup2.hkl _cod_data_source_block I _shelx_title ' H's and B(H's) fixed more' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 4488.12 4427.01 526.33 o 4 0 0 45.71 48.98 4.78 o 1 1 0 599.72 531.33 55.18 o 2 1 0 2562.26 2329.79 96.40 o 3 1 0 360.98 308.15 16.14 x 4 1 0 94.61 96.63 16.33 o 0 2 0 432.69 271.50 23.78 x 1 2 0 1715.12 2085.23 85.67 o 2 2 0 304.79 487.36 20.30 o 3 2 0 0.81 9.25 1.73 o 4 2 0 53.82 48.21 3.49 o 1 3 0 7063.37 6648.71 339.15 o 2 3 0 2189.05 2081.03 114.18 o 3 3 0 695.45 577.39 25.31 o 4 3 0 30.79 34.92 5.35 o 0 4 0 10227.76 8687.91 649.87 o 1 4 0 436.79 528.37 23.31 o 2 4 0 736.00 865.36 39.24 o 3 4 0 1.31 4.27 2.33 o 4 4 0 7.20 9.61 1.69 o 1 5 0 3006.20 2726.02 113.15 o 2 5 0 579.95 578.78 42.31 o 3 5 0 43.50 43.59 3.99 o 4 5 0 240.78 232.46 15.83 o 0 6 0 7.54 10.70 3.25 o 1 6 0 111.39 101.14 7.01 o 2 6 0 1196.14 1147.24 52.71 x 3 6 0 46.98 41.87 7.53 o 4 6 0 45.08 49.86 11.78 o 1 7 0 0.69 1.04 0.75 o 2 7 0 1954.38 1728.56 71.47 o 3 7 0 89.78 74.92 5.52 o 4 7 0 518.06 718.89 43.99 o 0 8 0 69.35 78.83 5.54 o 1 8 0 1364.25 1632.64 69.88 o 2 8 0 234.77 235.10 10.23 o 3 8 0 6.45 9.82 2.72 o 4 8 0 258.34 300.95 31.50 o 1 9 0 21.04 13.98 1.35 o 2 9 0 2979.66 2726.35 128.49 o 3 9 0 1111.68 1148.93 78.59 o 4 9 0 114.71 153.51 19.19 x 0 10 0 1343.77 1324.05 95.04 o 1 10 0 668.80 630.46 23.67 o 2 10 0 0.00 1.22 0.75 o 3 10 0 53.29 78.75 8.38 o 4 10 0 11.99 9.69 5.68 o 1 11 0 323.59 337.91 16.82 o 2 11 0 289.19 266.45 24.32 o 3 11 0 193.87 190.24 12.52 o 4 11 0 204.22 221.74 23.08 o 0 12 0 49.59 38.40 5.49 o 1 12 0 431.92 448.61 15.65 o 2 12 0 0.10 3.60 5.89 o 3 12 0 0.86 1.12 2.13 o 1 13 0 104.00 93.99 4.04 o 2 13 0 119.49 105.64 14.90 o 3 13 0 22.94 21.49 3.68 x 0 14 0 696.00 625.81 40.21 o 1 14 0 418.47 432.20 12.47 o 2 14 0 102.15 108.91 8.32 o 3 14 0 22.23 17.69 2.40 o 1 15 0 4.85 4.26 0.69 o 2 15 0 77.31 67.77 7.41 o 3 15 0 177.30 173.33 13.71 o 0 16 0 14.62 13.34 3.15 o 1 16 0 68.79 71.11 5.41 o 2 16 0 3.30 6.64 4.16 o 1 17 0 0.46 2.95 32.11 o 2 17 0 16.17 11.98 3.40 o 0 18 0 3.47 1.11 2.56 o 1 18 0 12.42 26.07 9.48 x 1 19 0 66.40 82.74 10.88 o 1 0 1 2555.23 3178.66 199.90 o 2 0 1 1748.20 1629.78 73.54 o 3 0 1 2388.81 3125.79 149.90 x 4 0 1 4.13 5.92 3.30 o -4 1 1 18.35 19.67 2.64 o -3 1 1 146.06 152.05 5.91 o -2 1 1 137.95 159.45 8.45 o -1 1 1 7516.19 7488.95 310.38 o 0 1 1 259.53 371.31 15.69 o 1 1 1 7518.39 7504.38 309.28 o 2 1 1 138.13 151.20 8.75 o 3 1 1 147.17 168.28 5.11 o 4 1 1 18.32 22.31 4.08 o -4 2 1 54.77 52.89 3.75 o -3 2 1 117.63 107.76 3.87 o -2 2 1 244.85 366.79 18.04 o -1 2 1 3087.59 3326.86 261.13 o 0 2 1 1298.03 1217.31 53.23 o 1 2 1 3083.77 3484.74 228.15 o 2 2 1 244.24 337.50 20.49 o 3 2 1 116.61 113.67 4.89 o 4 2 1 54.44 44.35 7.71 o -4 3 1 129.68 138.80 10.03 o -3 3 1 593.87 607.77 21.95 o -2 3 1 648.03 593.54 37.83 o -1 3 1 3103.11 3988.93 183.74 x 0 3 1 159.63 96.76 4.64 o 1 3 1 3105.56 3783.76 216.28 x 2 3 1 648.44 587.38 39.65 o 3 3 1 594.05 603.48 26.27 o 4 3 1 130.10 130.24 8.71 o -4 4 1 171.32 180.73 17.60 o -3 4 1 78.87 67.04 4.29 o -2 4 1 41.81 50.74 2.01 o -1 4 1 1066.47 1100.35 39.69 o 0 4 1 616.34 554.43 23.01 o 1 4 1 1072.54 1070.29 31.18 o 2 4 1 41.68 48.75 2.14 o 3 4 1 78.65 68.39 5.21 o 4 4 1 171.77 177.92 18.35 o -4 5 1 85.63 102.23 11.07 o -3 5 1 47.05 47.48 2.90 o -2 5 1 81.45 78.58 4.55 o -1 5 1 1851.31 2229.55 94.58 o 0 5 1 1314.53 1520.12 84.87 o 1 5 1 1850.27 2083.73 91.74 o 2 5 1 81.49 80.11 3.33 o 3 5 1 47.39 49.20 1.78 o 4 5 1 85.91 106.07 5.54 o -4 6 1 281.85 302.01 14.91 o -3 6 1 219.99 197.49 9.87 o -2 6 1 761.51 767.56 36.97 o -1 6 1 1356.45 1298.16 72.43 o 0 6 1 10.85 22.25 2.84 o 1 6 1 1356.33 1190.58 66.36 o 2 6 1 759.60 688.27 29.87 o 3 6 1 221.32 197.55 9.60 o 4 6 1 281.80 292.05 24.01 o -4 7 1 113.53 121.35 6.51 o -3 7 1 69.36 68.75 3.77 o -2 7 1 569.57 505.30 20.65 o -1 7 1 1750.45 1999.66 87.39 o 0 7 1 240.05 158.33 11.71 o 1 7 1 1748.90 1907.79 83.68 o 2 7 1 570.75 512.31 20.17 o 3 7 1 69.45 63.79 4.35 o 4 7 1 114.24 131.45 6.89 o -4 8 1 194.67 156.56 53.82 o -3 8 1 192.28 166.36 8.25 o -2 8 1 38.40 55.27 3.13 x -1 8 1 2451.46 2366.60 86.19 o 0 8 1 336.46 330.56 14.84 o 1 8 1 2453.23 2368.10 84.01 o 2 8 1 38.01 55.17 2.09 x 3 8 1 192.63 171.07 10.52 o 4 8 1 194.27 157.92 16.92 o -4 9 1 57.02 81.60 18.03 o -3 9 1 481.70 472.00 37.21 o -2 9 1 565.24 503.85 21.58 o -1 9 1 1800.72 1798.03 70.47 o 0 9 1 1078.90 1177.48 53.61 o 1 9 1 1798.86 1851.09 81.47 o 2 9 1 566.35 521.45 30.70 o 3 9 1 481.99 514.09 25.12 o 4 9 1 57.02 298.90 86.98 o -4 10 1 205.13 169.10 18.03 o -3 10 1 715.18 768.78 46.71 o -2 10 1 391.51 354.49 12.04 o -1 10 1 577.11 574.92 17.20 o 0 10 1 158.89 207.41 9.76 o 1 10 1 575.68 587.03 15.52 o 2 10 1 390.81 368.13 10.79 o 3 10 1 713.39 791.38 54.92 o 4 10 1 204.51 188.86 46.69 o -4 11 1 489.21 601.23 66.07 o -3 11 1 113.39 119.00 6.34 o -2 11 1 236.23 248.43 15.92 o -1 11 1 682.09 586.35 33.54 o 0 11 1 1.81 8.14 1.80 o 1 11 1 680.91 583.09 21.96 o 2 11 1 236.57 260.96 18.57 o 3 11 1 113.09 120.80 7.59 o 4 11 1 488.52 575.63 56.34 o -3 12 1 78.09 68.87 4.42 o -2 12 1 143.33 128.92 7.29 o -1 12 1 183.45 150.49 6.89 o 0 12 1 1236.66 869.51 45.87 o 1 12 1 183.30 150.30 6.47 o 2 12 1 142.14 127.81 9.30 o 3 12 1 78.36 69.32 6.73 o -3 13 1 18.61 13.10 30.90 o -2 13 1 98.36 88.33 18.59 o -1 13 1 54.58 57.33 5.99 o 0 13 1 17.85 22.36 2.03 o 1 13 1 54.81 56.26 3.29 o 2 13 1 98.85 77.43 5.39 o 3 13 1 18.69 14.52 3.15 o -3 14 1 198.30 198.22 12.60 o -2 14 1 236.36 218.41 23.09 o -1 14 1 24.30 20.88 7.11 o 0 14 1 45.76 52.29 2.57 o 1 14 1 24.08 20.65 5.28 o 2 14 1 237.48 232.06 11.62 o 3 14 1 199.28 211.72 13.52 o -3 15 1 9.18 6.52 0.72 o -2 15 1 173.04 179.89 7.85 x -1 15 1 110.66 116.53 5.22 o 0 15 1 23.68 24.20 1.64 o 1 15 1 110.36 116.58 5.86 o 2 15 1 171.43 180.72 9.80 x 3 15 1 9.21 7.48 0.93 o -2 16 1 50.71 49.36 5.32 o -1 16 1 25.56 34.66 5.25 o 0 16 1 136.27 175.36 15.62 o 1 16 1 25.66 33.28 6.64 o 2 16 1 50.58 52.02 4.32 o -2 17 1 15.31 15.26 4.88 o -1 17 1 65.18 86.69 12.84 o 0 17 1 1.13 4.49 3.65 o 1 17 1 64.95 83.50 6.50 o 2 17 1 15.23 12.13 3.57 o -1 18 1 382.09 506.99 38.69 o 0 18 1 931.51 979.71 64.90 o 1 18 1 383.38 468.24 38.88 o -1 19 1 96.91 43.57 24.13 o 1 19 1 96.87 55.60 13.84 o 0 0 2 3875.31 4676.67 632.25 x 1 0 2 12325.79 15679.91 853.37 o 2 0 2 1.72 6.63 12.04 o 3 0 2 50.42 62.59 4.12 o 4 0 2 3.56 10.20 3.37 o -4 1 2 169.73 146.12 13.69 o -3 1 2 495.75 630.68 29.28 o -2 1 2 177.72 207.77 8.42 o -1 1 2 246.52 371.90 19.97 o 0 1 2 3850.81 3354.44 176.06 o 1 1 2 244.84 384.66 17.10 o 2 1 2 177.69 218.75 9.69 o 3 1 2 494.82 642.29 34.73 o 4 1 2 169.51 151.30 10.68 o -4 2 2 46.63 54.13 4.99 x -3 2 2 309.43 313.95 14.75 o -2 2 2 23.05 53.73 9.90 o -1 2 2 11701.78 10973.72 498.54 o 0 2 2 16.17 37.71 12.41 o 1 2 2 11695.36 10908.15 512.23 o 2 2 2 23.66 67.97 13.37 o 3 2 2 308.73 321.55 18.92 o 4 2 2 46.70 46.78 4.88 x -4 3 2 34.43 23.65 5.22 o -3 3 2 165.03 159.40 9.83 o -2 3 2 1451.48 1491.34 74.93 o -1 3 2 9230.61 8553.34 369.81 o 0 3 2 2725.03 2831.09 115.88 o 1 3 2 9223.72 9037.41 468.22 o 2 3 2 1453.65 1530.51 70.46 o 3 3 2 165.28 166.70 7.41 o 4 3 2 34.60 27.14 5.24 o -4 4 2 10.59 9.03 2.71 o -3 4 2 109.67 103.89 7.65 o -2 4 2 455.17 503.64 16.33 o -1 4 2 356.97 439.54 18.70 o 0 4 2 1325.98 1573.74 143.48 o 1 4 2 357.79 408.83 17.12 o 2 4 2 456.13 504.32 19.77 o 3 4 2 110.09 112.57 6.80 o 4 4 2 10.60 7.17 1.97 o -4 5 2 291.42 294.27 20.02 o -3 5 2 47.35 42.93 5.83 o -2 5 2 385.69 360.74 19.18 o -1 5 2 278.30 288.71 13.28 o 0 5 2 71.22 55.92 3.76 o 1 5 2 277.00 293.53 14.59 o 2 5 2 385.74 364.57 21.68 o 3 5 2 47.53 44.07 4.71 o 4 5 2 290.84 305.70 24.76 o -4 6 2 16.94 14.94 2.06 o -3 6 2 48.96 42.76 2.86 o -2 6 2 233.80 209.18 9.78 o -1 6 2 2360.21 2029.27 90.71 o 0 6 2 5045.98 4288.90 115.48 o 1 6 2 2366.40 2060.20 103.03 o 2 6 2 234.55 217.10 10.54 o 3 6 2 48.85 52.51 3.49 o 4 6 2 16.89 17.33 3.23 o -4 7 2 364.11 345.69 50.62 o -3 7 2 30.62 27.63 2.56 o -2 7 2 110.32 121.20 5.82 o -1 7 2 1950.85 1914.60 71.30 o 0 7 2 685.27 663.18 31.47 o 1 7 2 1953.90 2008.18 89.97 o 2 7 2 111.37 111.27 7.67 o 3 7 2 30.77 26.78 1.79 o 4 7 2 365.13 347.60 35.49 o -4 8 2 106.67 90.20 14.21 o -3 8 2 145.41 140.72 31.13 o -2 8 2 80.59 77.74 4.27 o -1 8 2 1719.90 1763.97 80.06 o 0 8 2 1397.60 1177.20 57.59 o 1 8 2 1718.92 1853.92 60.46 o 2 8 2 80.23 76.35 4.70 o 3 8 2 145.16 133.85 14.54 o 4 8 2 106.70 86.45 9.94 o -4 9 2 362.12 339.32 17.25 o -3 9 2 1319.88 1314.34 55.92 o -2 9 2 200.86 183.73 8.53 o -1 9 2 1541.52 1540.32 57.65 o 0 9 2 179.34 173.89 7.43 o 1 9 2 1544.32 1506.88 56.62 o 2 9 2 201.35 193.91 8.76 o 3 9 2 1318.93 1461.14 104.00 o 4 9 2 362.17 333.60 41.22 o -4 10 2 30.28 29.67 6.67 o -3 10 2 158.61 144.98 10.81 o -2 10 2 112.28 125.32 6.20 o -1 10 2 23.32 19.94 3.39 o 0 10 2 215.51 213.44 7.79 o 1 10 2 23.32 20.88 3.22 o 2 10 2 111.62 120.70 6.27 o 3 10 2 158.49 139.28 13.74 o 4 10 2 29.98 28.86 4.46 o -4 11 2 27.39 38.94 16.04 x -3 11 2 258.95 243.89 12.46 o -2 11 2 350.63 358.14 17.21 o -1 11 2 521.37 493.11 18.62 o 0 11 2 8.16 11.69 1.34 o 1 11 2 521.84 504.31 19.51 o 2 11 2 351.85 369.79 19.52 o 3 11 2 258.46 262.39 13.05 o 4 11 2 27.29 21.36 4.33 x -3 12 2 118.77 113.14 6.42 o -2 12 2 223.90 224.31 10.19 o -1 12 2 730.91 653.24 16.72 o 0 12 2 106.94 54.37 6.52 o 1 12 2 729.44 656.30 27.60 o 2 12 2 223.62 209.45 13.25 o 3 12 2 119.71 111.16 6.96 o -3 13 2 9.51 9.66 6.04 o -2 13 2 21.70 19.66 2.76 o -1 13 2 252.36 229.71 8.36 o 0 13 2 9.06 7.97 0.81 o 1 13 2 252.63 234.47 13.40 o 2 13 2 21.59 19.25 2.06 o 3 13 2 9.40 9.55 4.58 o -3 14 2 194.27 192.14 12.48 o -2 14 2 77.79 92.80 4.54 o -1 14 2 463.08 398.62 15.99 x 0 14 2 9.36 5.11 3.46 o 1 14 2 462.98 392.31 16.10 x 2 14 2 77.91 92.25 4.78 o 3 14 2 193.59 169.61 17.08 o -3 15 2 27.10 32.69 2.07 o -2 15 2 105.33 125.30 14.59 o -1 15 2 35.43 28.91 3.10 o 0 15 2 83.98 68.28 5.27 o 1 15 2 35.04 25.96 2.77 o 2 15 2 105.69 125.96 11.70 o 3 15 2 26.80 31.84 2.88 o -2 16 2 104.77 101.11 6.68 o -1 16 2 44.67 48.56 4.24 o 0 16 2 35.33 24.58 6.84 o 1 16 2 44.40 46.53 4.53 o 2 16 2 105.26 97.20 9.75 o -2 17 2 42.23 7.62 8.79 o -1 17 2 599.47 619.75 57.61 o 0 17 2 314.71 334.85 14.52 o 1 17 2 598.40 585.36 24.62 o 2 17 2 41.84 35.01 9.32 o -1 18 2 22.98 30.38 6.52 o 0 18 2 0.00 1.13 3.13 o 1 18 2 22.94 20.49 11.34 o -1 19 2 8.43 7.93 5.44 o 1 19 2 8.56 6.93 3.08 o 1 0 3 605.38 480.53 20.49 o 2 0 3 30.47 22.68 2.06 o 3 0 3 357.28 351.52 18.69 o 4 0 3 89.35 120.97 8.61 o -4 1 3 8.40 8.63 1.71 o -3 1 3 60.10 62.26 7.47 o -2 1 3 993.76 1061.49 52.02 o -1 1 3 1230.82 1258.87 64.86 o 0 1 3 16122.76 13363.25 923.01 o 1 1 3 1228.81 1239.10 67.04 o 2 1 3 998.53 1104.35 59.56 o 3 1 3 59.50 61.68 8.08 o 4 1 3 8.47 6.97 2.12 o -4 2 3 18.87 17.27 2.70 o -3 2 3 150.92 197.16 13.95 o -2 2 3 243.96 244.45 10.96 o -1 2 3 535.63 802.16 39.65 o 0 2 3 2201.94 3266.25 148.80 o 1 2 3 535.24 827.97 38.98 o 2 2 3 244.31 240.10 11.09 o 3 2 3 150.73 171.86 16.56 o 4 2 3 18.97 15.45 2.27 o -4 3 3 90.38 106.57 7.11 o -3 3 3 32.72 27.75 7.13 o -2 3 3 540.78 571.50 43.30 o -1 3 3 640.54 677.23 37.20 o 0 3 3 2595.10 3080.23 148.07 o 1 3 3 639.91 692.56 42.34 o 2 3 3 541.40 559.09 40.88 o 3 3 3 32.70 27.89 4.51 o 4 3 3 89.86 85.13 6.28 o -4 4 3 156.63 167.50 10.58 o -3 4 3 233.63 231.90 10.30 o -2 4 3 92.41 100.14 10.13 o -1 4 3 2541.10 2630.73 123.33 o 0 4 3 3023.45 3032.49 118.87 o 1 4 3 2538.39 2676.16 126.20 o 2 4 3 92.91 101.20 13.85 o 3 4 3 233.32 232.98 11.18 o 4 4 3 157.15 160.37 10.73 o -4 5 3 180.36 193.37 10.61 o -3 5 3 71.43 94.47 6.29 o -2 5 3 195.55 215.29 9.21 o -1 5 3 1041.69 1150.82 61.71 o 0 5 3 5285.29 5426.11 216.29 o 1 5 3 1041.53 1104.52 51.13 o 2 5 3 194.84 216.38 9.31 o 3 5 3 71.31 88.45 5.96 o 4 5 3 180.16 207.21 12.80 o -4 6 3 277.42 287.72 19.78 o -3 6 3 0.53 2.25 0.84 x -2 6 3 422.38 455.88 32.47 o -1 6 3 70.41 65.07 4.86 o 0 6 3 2.24 57.80 8.77 o 1 6 3 70.21 66.24 4.26 o 2 6 3 423.69 438.82 36.62 o 3 6 3 0.60 1.83 1.07 x 4 6 3 276.38 269.98 17.42 o -4 7 3 335.69 363.95 24.60 o -3 7 3 79.79 79.85 4.09 o -2 7 3 109.80 123.34 5.61 x -1 7 3 193.62 182.55 7.77 o 0 7 3 1225.75 1212.53 58.71 o 1 7 3 193.08 180.80 9.19 o 2 7 3 110.42 123.93 6.47 x 3 7 3 79.35 80.89 5.41 o 4 7 3 335.82 339.50 20.12 o -4 8 3 148.72 137.96 9.89 o -3 8 3 454.80 415.97 24.17 o -2 8 3 480.96 475.70 21.16 o -1 8 3 143.03 169.13 9.84 o 0 8 3 648.92 613.46 25.39 o 1 8 3 143.85 160.87 9.65 o 2 8 3 483.60 531.73 26.96 o 3 8 3 455.06 375.93 19.96 o 4 8 3 148.44 120.92 13.90 o -4 9 3 88.37 75.20 15.79 o -3 9 3 96.05 98.93 5.79 o -2 9 3 451.64 425.66 18.52 o -1 9 3 741.45 730.27 17.63 o 0 9 3 0.30 3.35 7.70 o 1 9 3 741.99 696.87 30.58 o 2 9 3 450.68 404.47 19.88 o 3 9 3 96.04 96.22 8.30 o 4 9 3 88.81 75.66 18.68 o -4 10 3 78.75 102.06 5.44 o -3 10 3 479.39 490.53 23.31 o -2 10 3 155.45 187.98 5.93 x -1 10 3 953.56 966.85 30.70 o 0 10 3 333.65 372.82 18.87 o 1 10 3 951.78 930.85 31.85 o 2 10 3 154.64 179.07 6.23 x 3 10 3 480.32 504.13 31.85 o -4 11 3 129.87 139.36 27.67 o -3 11 3 35.17 35.28 2.97 o -2 11 3 57.07 48.16 2.83 o -1 11 3 64.96 51.48 4.53 o 0 11 3 24.11 33.82 1.35 o 1 11 3 64.54 50.14 4.17 o 2 11 3 56.61 48.97 3.19 o 3 11 3 34.98 30.98 3.52 o 4 11 3 129.81 148.82 16.41 o -3 12 3 339.75 336.28 19.93 o -2 12 3 493.10 475.00 11.62 x -1 12 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