#------------------------------------------------------------------------------ #$Date: 2022-10-01 05:04:56 +0300 (Sat, 01 Oct 2022) $ #$Revision: 278297 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244191.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_2244191 _cell_angle_alpha 90.000 _cell_angle_beta 109.168 _cell_angle_gamma 90.000 _cell_length_a 12.8993 _cell_length_b 12.9748 _cell_length_c 16.7625 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file zq22642sup3.hkl _cod_data_source_block 2 _shelx_title ' BL0272_01_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 688.25 790.49 67.84 o 4 0 0 233.22 144.54 54.46 o 6 0 0 1604.41 1558.25 98.84 o 8 0 0 8.16 -44.51 44.51 o 10 0 0 553.81 523.92 48.19 o 12 0 0 38.78 44.75 67.48 o 14 0 0 25.96 -59.03 59.03 o 1 1 0 101.50 83.85 50.93 o 2 1 0 4827.26 4771.77 100.43 o 3 1 0 52060.72 48510.12 837.97 o 4 1 0 4236.51 4251.36 95.18 o 5 1 0 5784.92 5513.85 106.98 o 6 1 0 686.74 652.90 31.13 o 7 1 0 3451.46 3689.85 39.84 o 8 1 0 25.41 15.08 27.25 o 9 1 0 128.48 172.18 38.69 o 10 1 0 0.44 -34.71 34.71 o 11 1 0 55.87 63.09 31.40 o 12 1 0 0.15 117.69 37.77 o 13 1 0 884.57 935.54 49.73 o 14 1 0 0.03 -25.31 64.46 o 0 2 0 31264.46 32270.42 1341.69 o 1 2 0 1654.65 1703.16 64.01 o 2 2 0 5533.04 4927.86 63.77 o 3 2 0 59362.99 58832.79 816.91 o 4 2 0 1041.87 727.90 42.46 o 5 2 0 1267.43 1447.77 39.07 o 6 2 0 5804.66 6029.73 121.48 o 7 2 0 3.52 -2.40 29.86 o 8 2 0 1655.09 1649.18 39.11 o 9 2 0 304.59 321.23 30.83 o 10 2 0 313.36 303.97 33.68 o 11 2 0 273.82 250.28 57.17 o 12 2 0 72.41 89.04 37.83 o 13 2 0 93.75 53.82 56.71 o 14 2 0 35.57 9.68 33.33 o 1 3 0 10108.27 9102.69 164.30 o 2 3 0 122.70 88.98 42.06 o 3 3 0 38397.31 37261.93 607.32 o 4 3 0 11102.64 11512.22 140.70 o 5 3 0 316.95 188.91 30.79 o 6 3 0 4386.26 4779.07 76.54 o 7 3 0 544.53 491.44 50.54 o 8 3 0 43.70 37.30 24.72 o 9 3 0 2.45 36.48 40.91 o 10 3 0 2353.80 2454.20 106.84 o 11 3 0 10.40 34.21 35.26 o 12 3 0 302.15 247.37 45.09 o 13 3 0 66.64 46.67 34.33 o 14 3 0 405.01 303.02 51.68 o 0 4 0 11414.92 10907.98 290.40 o 1 4 0 53.41 33.71 41.31 o 2 4 0 10266.54 9400.75 146.12 o 3 4 0 6027.21 6024.85 128.81 o 4 4 0 717.43 553.16 35.47 o 5 4 0 245.22 218.31 32.90 o 6 4 0 18372.94 19605.23 182.77 o 7 4 0 361.78 358.88 31.66 o 8 4 0 345.16 337.28 33.69 o 9 4 0 95.55 153.14 40.36 o 10 4 0 59.61 35.13 30.10 o 11 4 0 195.31 181.77 36.41 o 12 4 0 82.00 36.98 35.83 o 13 4 0 1040.56 859.43 56.21 o 14 4 0 60.61 9.73 32.83 o 1 5 0 10014.75 9436.19 58.90 o 2 5 0 594.44 691.81 35.17 o 3 5 0 7492.24 7223.93 118.88 o 4 5 0 30.81 24.07 37.62 o 5 5 0 8499.45 8954.45 113.40 o 6 5 0 2357.18 2456.21 33.42 o 7 5 0 729.97 869.35 27.02 o 8 5 0 103.87 133.17 37.46 o 9 5 0 776.82 827.74 39.68 o 10 5 0 112.51 144.91 33.77 o 11 5 0 614.49 722.47 46.45 o 12 5 0 83.02 97.33 35.60 o 13 5 0 95.87 38.11 36.28 o 0 6 0 2586.05 3473.17 60.90 o 1 6 0 855.91 986.75 37.82 o 2 6 0 6275.54 6038.26 125.65 o 3 6 0 123.05 98.78 30.05 o 4 6 0 2565.10 2455.22 44.81 o 5 6 0 1773.50 1977.32 33.54 o 6 6 0 3111.18 3105.49 67.77 o 7 6 0 20.77 31.04 32.33 o 8 6 0 2710.04 2794.59 59.04 o 9 6 0 2177.59 2261.59 75.72 o 10 6 0 1.51 66.35 30.98 o 11 6 0 510.04 379.30 39.98 o 12 6 0 448.62 491.86 31.18 o 13 6 0 269.05 317.02 42.63 o 1 7 0 10073.69 9772.78 279.48 o 2 7 0 836.36 925.29 47.66 o 3 7 0 3888.33 4106.42 109.27 o 4 7 0 425.07 391.60 26.31 o 5 7 0 600.19 502.58 30.29 o 6 7 0 5170.20 5307.66 103.06 o 7 7 0 293.46 301.60 35.31 o 8 7 0 27.39 31.71 36.16 o 9 7 0 121.59 80.40 32.54 o 10 7 0 90.00 172.74 42.31 o 11 7 0 190.25 210.97 56.93 o 12 7 0 506.90 636.02 52.12 o 13 7 0 2.18 20.86 46.60 o 0 8 0 3689.37 3517.94 89.37 o 1 8 0 1379.49 1562.08 34.68 o 2 8 0 3103.01 2976.46 66.26 o 3 8 0 193.70 268.56 26.52 o 4 8 0 3901.15 4181.84 80.39 o 5 8 0 132.10 158.33 42.64 o 6 8 0 11.09 44.63 36.40 o 7 8 0 1504.83 1587.81 65.82 o 8 8 0 1865.05 1810.58 71.09 o 9 8 0 1485.22 1550.65 56.75 o 10 8 0 697.91 654.61 38.27 o 11 8 0 66.59 86.28 33.95 o 12 8 0 25.83 -30.12 30.12 o 1 9 0 1538.27 1601.50 55.91 o 2 9 0 361.77 349.43 37.28 o 3 9 0 1259.14 1253.48 31.94 o 4 9 0 3174.87 3300.82 99.39 o 5 9 0 3376.13 3501.44 93.74 o 6 9 0 758.52 810.48 32.58 o 7 9 0 5.14 41.75 32.47 o 8 9 0 420.80 625.90 52.15 o 9 9 0 610.36 624.63 43.64 o 10 9 0 17.30 -33.01 33.01 o 11 9 0 7.37 -33.04 34.90 o 12 9 0 373.20 249.32 81.95 o 0 10 0 1603.78 1752.30 70.66 o 1 10 0 353.87 362.63 48.30 o 2 10 0 5026.30 4986.40 154.04 o 3 10 0 1220.56 1194.68 65.94 o 4 10 0 1596.33 1590.64 37.32 o 5 10 0 132.74 91.39 25.91 o 6 10 0 29.14 12.28 32.18 o 7 10 0 538.59 592.90 55.14 o 8 10 0 114.98 69.77 44.75 o 9 10 0 413.20 505.55 86.55 o 10 10 0 83.39 66.60 31.53 o 11 10 0 237.21 106.19 58.43 o 1 11 0 1197.66 1303.90 45.72 o 2 11 0 1.52 -32.42 32.42 o 3 11 0 74.22 60.24 25.97 o 4 11 0 99.54 85.11 40.53 o 5 11 0 330.84 298.66 38.28 o 6 11 0 42.10 -29.97 29.97 o 7 11 0 65.08 144.05 45.97 o 8 11 0 462.98 582.19 38.76 o 9 11 0 34.15 16.59 40.18 o 10 11 0 18.50 -35.74 40.25 o 0 12 0 111.59 -37.41 54.46 o 1 12 0 453.08 488.17 65.98 o 2 12 0 1386.64 1534.05 44.92 o 3 12 0 13.41 61.08 31.65 o 4 12 0 24.15 21.65 43.91 o 5 12 0 681.83 654.90 30.50 o 6 12 0 318.40 342.70 41.52 o 7 12 0 766.02 712.32 38.12 o 8 12 0 137.73 186.75 44.07 o 9 12 0 87.54 35.71 55.36 o 1 13 0 277.36 299.19 49.25 o 2 13 0 414.91 456.44 61.43 o 3 13 0 513.90 571.70 55.11 o 4 13 0 492.05 513.48 60.66 o 5 13 0 249.07 283.05 64.53 o 6 13 0 55.27 71.82 33.03 o 7 13 0 168.29 93.85 32.03 o 8 13 0 266.38 352.47 53.04 o 0 14 0 131.23 -54.46 102.15 o 1 14 0 146.58 137.65 41.35 o 2 14 0 299.23 366.34 69.00 o 3 14 0 43.40 54.44 37.88 o 4 14 0 113.43 90.61 52.45 o 5 14 0 406.73 356.75 52.16 o 6 14 0 24.06 -21.15 40.23 o 1 15 0 270.80 476.50 111.73 o 2 15 0 2.76 76.92 41.33 o 3 15 0 6.14 80.56 65.31 o 4 15 0 206.84 172.75 47.65 o -13 0 1 1794.56 1719.40 53.63 o -11 0 1 104.58 85.69 50.33 o -9 0 1 5407.94 5034.28 169.75 o -7 0 1 2187.53 2101.72 122.68 o -5 0 1 5708.68 5463.09 113.08 o -3 0 1 3461.75 2940.13 85.38 o -1 0 1 278.13 322.23 87.16 o 1 0 1 393.70 455.42 123.36 o 3 0 1 28212.02 25408.29 367.08 o 5 0 1 5610.07 4858.04 164.40 o 7 0 1 9035.18 8818.07 73.24 o 9 0 1 882.64 780.23 69.82 o 11 0 1 1235.21 1253.19 78.54 o 13 0 1 394.70 370.28 51.44 o -14 1 1 25.96 2.26 34.71 o -13 1 1 25.80 77.03 63.62 o -12 1 1 1262.15 1252.45 53.87 o -11 1 1 610.06 695.97 44.07 o -10 1 1 508.43 545.30 40.69 o -9 1 1 2.62 -1.08 30.48 o -8 1 1 288.22 248.14 36.48 o -7 1 1 505.72 512.30 40.51 o -6 1 1 4332.41 4125.73 46.01 o -5 1 1 1168.97 1196.38 39.69 o -4 1 1 975.38 849.97 40.76 o -3 1 1 647.98 612.34 49.24 o -2 1 1 21.68 34.22 46.42 o -1 1 1 5476.79 5496.25 146.44 o 0 1 1 311.40 358.57 62.95 o 1 1 1 3.30 24.03 46.37 o 2 1 1 583.26 733.30 46.88 o 3 1 1 2180.26 2041.93 50.34 o 4 1 1 16142.42 14155.70 241.70 o 5 1 1 176.41 150.43 32.60 o 6 1 1 3595.38 3390.44 67.56 o 7 1 1 364.38 437.53 29.92 o 8 1 1 1139.23 1042.76 32.33 o 9 1 1 269.31 272.98 36.91 o 10 1 1 7291.68 7178.09 97.61 o 11 1 1 1.51 60.90 71.08 o 12 1 1 101.23 20.48 59.09 o 13 1 1 79.30 65.78 37.12 o 14 1 1 239.49 148.70 39.45 o -14 2 1 31.40 21.76 33.06 o -13 2 1 1027.10 937.18 39.26 o -12 2 1 468.25 519.47 60.97 o -11 2 1 2249.73 2183.64 61.36 o -10 2 1 203.85 220.83 36.20 o -9 2 1 1839.93 1881.07 51.80 o -8 2 1 899.09 993.62 54.22 o -7 2 1 4148.03 4177.97 65.08 o -6 2 1 5627.08 5933.87 116.36 o -5 2 1 3069.57 2847.96 48.07 o -4 2 1 1880.14 1811.12 49.25 o -3 2 1 8879.05 8573.96 88.96 o -2 2 1 178.24 202.79 54.84 o -1 2 1 19.45 40.27 53.44 o 0 2 1 14251.15 14386.93 274.62 o 1 2 1 3797.22 3468.36 59.03 o 2 2 1 120.30 83.65 46.40 o 3 2 1 3841.51 3495.02 67.53 o 4 2 1 165.38 169.65 34.99 o 5 2 1 833.83 634.46 38.36 o 6 2 1 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11 3 1 434.31 372.81 31.77 o 12 3 1 214.43 222.44 34.74 o 13 3 1 123.24 93.03 34.72 o 14 3 1 50.30 13.54 59.35 o -14 4 1 31.57 65.43 39.40 o -13 4 1 24.94 12.31 31.14 o -12 4 1 73.23 40.76 38.55 o -11 4 1 158.02 264.78 47.41 o -10 4 1 17.58 -29.72 29.72 o -9 4 1 701.79 789.44 50.37 o -8 4 1 244.65 257.02 27.03 o -7 4 1 2975.13 3039.31 50.45 o -6 4 1 2656.24 2692.95 49.28 o -5 4 1 4081.79 4013.20 63.09 o -4 4 1 493.44 484.44 39.34 o -3 4 1 475.60 482.80 34.78 o -2 4 1 19.52 32.60 39.01 o -1 4 1 104.14 132.35 39.85 o 0 4 1 4.87 22.99 41.38 o 1 4 1 217.11 162.58 41.01 o 2 4 1 1142.26 943.64 35.89 o 3 4 1 3736.50 3394.17 45.57 o 4 4 1 39.81 59.83 29.30 o 5 4 1 9558.68 9878.18 95.58 o 6 4 1 6.88 11.23 28.51 o 7 4 1 5566.22 5569.80 91.77 o 8 4 1 1028.78 1104.04 37.52 o 9 4 1 1278.22 1321.84 53.05 o 10 4 1 81.17 39.74 40.49 o 11 4 1 274.71 433.99 51.54 o 12 4 1 3.86 -9.48 37.67 o 13 4 1 304.12 403.24 44.17 o 14 4 1 1.04 4.34 31.98 o -14 5 1 316.10 267.43 30.65 o -13 5 1 53.73 76.95 40.24 o 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1 156.13 118.73 28.76 o -4 6 1 2700.53 2780.16 38.71 o -3 6 1 1076.67 1074.41 34.38 o -2 6 1 546.58 447.52 33.16 o -1 6 1 317.95 330.58 32.90 o 0 6 1 585.25 572.32 36.99 o 1 6 1 4416.17 4727.11 110.96 o 2 6 1 3391.10 3474.76 82.93 o 3 6 1 351.46 299.16 29.54 o 4 6 1 2591.11 2544.32 49.61 o 5 6 1 5205.89 5247.48 101.98 o 6 6 1 243.88 208.54 32.94 o 7 6 1 1293.11 1470.06 85.44 o 8 6 1 35.26 62.23 36.68 o 9 6 1 1951.03 1952.04 35.87 o 10 6 1 141.96 208.17 43.61 o 11 6 1 1195.67 1211.65 36.49 o 12 6 1 282.85 292.82 72.02 o 13 6 1 8.40 31.32 31.43 o -13 7 1 72.56 38.56 59.83 o -12 7 1 50.04 113.52 39.27 o -11 7 1 1.56 -29.57 29.57 o -10 7 1 1161.23 1087.31 50.40 o -9 7 1 1321.80 1438.39 56.25 o -8 7 1 1411.19 1651.41 59.74 o -7 7 1 84.92 166.94 35.78 o -6 7 1 1253.00 1272.12 30.43 o -5 7 1 6.94 30.79 27.58 o -4 7 1 851.80 851.60 33.87 o -3 7 1 3657.57 3568.12 39.24 o -2 7 1 118.24 132.66 40.73 o -1 7 1 1279.30 1235.49 50.52 o 0 7 1 178.36 147.70 29.37 o 1 7 1 863.16 860.83 30.90 o 2 7 1 8594.23 9003.99 234.08 o 3 7 1 10.26 17.93 27.74 o 4 7 1 26.66 33.98 29.42 o 5 7 1 1267.55 1347.86 28.89 o 6 7 1 5442.35 5329.24 54.01 o 7 7 1 12.54 29.53 41.93 o 8 7 1 6026.65 6151.06 197.69 o 9 7 1 56.15 51.81 56.16 o 10 7 1 93.27 140.09 36.61 o 11 7 1 115.74 141.21 42.29 o 12 7 1 44.93 48.69 40.33 o -12 8 1 533.54 431.75 79.78 o -11 8 1 465.13 523.28 82.80 o -10 8 1 48.00 74.45 42.04 o -9 8 1 337.07 253.73 50.27 o -8 8 1 2.42 -7.10 46.57 o -7 8 1 58.44 32.20 35.59 o -6 8 1 20.51 -6.31 48.69 o -5 8 1 336.15 340.62 31.22 o -4 8 1 458.77 413.69 27.52 o -3 8 1 603.78 593.66 24.75 o -2 8 1 542.32 503.44 31.58 o -1 8 1 431.28 465.79 27.57 o 0 8 1 17.53 -1.81 26.32 o 1 8 1 258.31 237.05 28.84 o 2 8 1 1271.52 1356.48 56.41 o 3 8 1 1543.36 1406.48 49.37 o 4 8 1 179.58 230.67 26.78 o 5 8 1 2921.39 3076.86 71.49 o 6 8 1 313.55 321.37 46.62 o 7 8 1 1181.69 1174.48 70.07 o 8 8 1 1909.92 1792.33 54.41 o 9 8 1 13.68 79.94 52.77 o 10 8 1 44.04 38.68 33.04 o 11 8 1 294.80 339.54 44.96 o 12 8 1 3.53 81.88 56.72 o -12 9 1 120.58 117.01 55.79 o -11 9 1 59.18 30.18 59.05 o -10 9 1 525.00 570.68 37.46 o -9 9 1 2.90 -29.28 37.18 o -8 9 1 721.09 771.89 33.09 o -7 9 1 11.63 139.53 104.52 o -6 9 1 235.59 162.92 37.79 o -5 9 1 1153.94 1152.79 39.72 o -4 9 1 4.49 30.46 41.51 o -3 9 1 524.09 473.41 32.86 o -2 9 1 77.84 99.58 30.39 o -1 9 1 5566.16 5721.21 79.88 o 0 9 1 17.84 -15.29 39.75 o 1 9 1 552.47 540.73 31.50 o 2 9 1 659.46 657.34 26.23 o 3 9 1 463.23 462.61 29.97 o 4 9 1 506.83 610.81 41.22 o 5 9 1 256.59 206.20 64.30 o 6 9 1 53.13 27.87 39.59 o 7 9 1 216.92 250.22 31.78 o 8 9 1 1021.04 1088.71 50.39 o 9 9 1 318.57 390.20 40.74 o 10 9 1 604.61 646.34 84.40 o 11 9 1 496.74 427.65 70.16 o -11 10 1 207.52 162.91 79.26 o -10 10 1 44.86 51.21 47.23 o -9 10 1 610.23 674.18 70.68 o -8 10 1 96.80 72.10 66.73 o -7 10 1 707.76 702.99 33.38 o -6 10 1 99.87 90.63 62.41 o -5 10 1 104.60 86.79 34.83 o -4 10 1 5021.78 4900.19 181.96 o -3 10 1 246.23 247.12 38.70 o -2 10 1 685.57 503.88 47.58 o -1 10 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