#------------------------------------------------------------------------------ #$Date: 2021-09-30 05:22:18 +0300 (Thu, 30 Sep 2021) $ #$Revision: 269400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022473.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_2022473 _cell_angle_alpha 90.000 _cell_angle_beta 91.536 _cell_angle_gamma 90.000 _cell_length_a 17.7326 _cell_length_b 10.4696 _cell_length_c 10.2385 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file wv30022_150Ksup7.hkl _cod_data_source_block 2_150K _shelx_title ' test_fac in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.75 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 2782.71 2610.96 56.49 o 4 0 0 2734.80 2516.83 65.06 o 5 0 0 328.00 323.96 27.01 o 6 0 0 719.57 638.47 41.02 o 7 0 0 168.47 149.31 23.44 o 8 0 0 69.57 73.63 17.48 o 9 0 0 11.34 19.79 14.90 o 10 0 0 234.13 210.36 32.14 o 11 0 0 266.56 368.82 43.62 o 12 0 0 480.74 461.71 49.90 o 13 0 0 225.67 210.64 37.22 o 14 0 0 1897.20 2029.19 114.76 o 15 0 0 264.15 235.06 41.89 o 16 0 0 22.25 49.33 26.77 o 17 0 0 1960.17 2002.14 126.24 o 18 0 0 356.98 340.81 54.48 o 19 0 0 637.91 714.46 80.68 o 20 0 0 255.06 219.90 49.47 o 21 0 0 0.01 -3.11 17.30 o 2 1 0 864.29 787.47 29.97 o 3 1 0 795.30 728.48 23.53 o 4 1 0 1662.29 1592.77 38.96 o 5 1 0 162.34 182.71 15.53 o 6 1 0 23.60 16.13 6.44 o 7 1 0 6.21 6.56 8.18 o 8 1 0 297.35 280.19 22.97 o 9 1 0 21.08 27.15 10.61 o 10 1 0 26.63 26.61 10.74 o 11 1 0 233.71 235.28 24.45 o 12 1 0 37.97 37.25 15.92 o 13 1 0 401.40 466.35 37.24 o 14 1 0 207.45 246.99 29.15 o 15 1 0 39.09 24.15 31.12 o 16 1 0 167.13 198.65 34.35 o 17 1 0 1368.35 1314.55 71.70 o 18 1 0 0.93 20.61 12.95 o 19 1 0 273.62 242.93 32.96 o 20 1 0 5.82 -4.84 14.32 o 21 1 0 18.94 17.69 21.19 o 0 2 0 1720.21 1734.81 54.57 o 1 2 0 173.75 153.08 12.52 o 2 2 0 754.61 778.32 39.19 o 3 2 0 1401.03 1332.65 52.92 o 4 2 0 1717.56 1637.60 60.72 o 5 2 0 1138.13 1060.47 53.55 o 6 2 0 896.48 829.75 49.30 o 7 2 0 2962.32 3138.99 73.39 o 8 2 0 747.63 677.34 36.00 o 9 2 0 56.73 45.50 12.75 o 10 2 0 8.93 19.64 8.16 o 11 2 0 1.09 1.29 8.32 o 12 2 0 266.20 131.84 57.71 o 13 2 0 80.95 62.47 15.94 o 14 2 0 77.99 64.19 16.14 o 15 2 0 9.52 6.96 13.81 o 16 2 0 248.01 250.21 30.76 o 17 2 0 0.66 7.64 11.33 o 18 2 0 427.32 445.75 43.52 o 19 2 0 170.40 135.25 26.16 o 20 2 0 1.67 -3.22 13.46 o 21 2 0 82.61 96.67 34.68 o 1 3 0 3019.17 3016.35 63.15 o 2 3 0 3475.68 3297.03 39.22 o 3 3 0 35.92 55.84 16.52 o 4 3 0 74.03 42.06 10.34 o 5 3 0 2594.71 2754.10 94.73 o 6 3 0 1498.03 1539.76 73.70 o 7 3 0 3.11 4.40 9.91 o 8 3 0 1.72 5.04 3.45 o 9 3 0 1132.22 942.34 198.06 o 10 3 0 393.95 369.11 43.37 o 11 3 0 4.51 45.33 19.64 o 12 3 0 253.08 224.03 36.00 o 13 3 0 929.90 875.47 71.73 o 14 3 0 826.38 816.87 71.49 o 15 3 0 43.81 62.51 24.33 o 16 3 0 103.22 132.14 32.67 o 17 3 0 40.05 24.95 19.46 o 18 3 0 12.12 2.45 12.32 o 19 3 0 21.86 -2.25 14.42 o 20 3 0 18.75 3.84 20.00 o 0 4 0 28.31 59.06 15.09 o 1 4 0 1567.69 1526.94 52.15 o 2 4 0 10.21 17.44 7.42 o 3 4 0 1887.76 1910.81 39.29 o 4 4 0 32.79 19.17 9.26 o 5 4 0 61.01 73.09 15.27 o 6 4 0 972.60 1064.72 66.72 o 7 4 0 310.38 299.34 37.56 o 8 4 0 81.75 59.61 16.67 o 9 4 0 8.81 0.92 11.63 o 10 4 0 0.02 18.23 16.48 o 11 4 0 159.66 200.81 35.33 o 12 4 0 161.23 157.46 34.40 o 13 4 0 223.17 209.30 40.74 o 14 4 0 135.94 101.01 27.47 o 15 4 0 11.27 37.05 22.65 o 16 4 0 6.27 24.13 21.85 o 17 4 0 19.03 -5.79 13.34 o 18 4 0 2.79 17.17 16.35 o 19 4 0 0.19 -8.87 13.99 o 20 4 0 86.94 70.25 27.53 o 1 5 0 405.60 463.54 32.54 o 2 5 0 675.15 630.62 38.42 o 3 5 0 1914.30 2120.79 69.95 o 4 5 0 16.00 29.65 6.79 o 5 5 0 817.58 929.59 43.96 o 6 5 0 1243.31 1161.51 38.20 o 7 5 0 964.59 1077.87 55.48 o 8 5 0 93.60 78.97 22.50 o 9 5 0 141.81 130.88 29.50 o 10 5 0 149.16 152.36 31.52 o 11 5 0 11.74 12.93 14.17 o 12 5 0 130.69 117.51 30.20 o 13 5 0 21.02 48.65 24.03 o 14 5 0 405.92 383.26 55.24 o 15 5 0 6.86 20.82 17.96 o 16 5 0 1053.96 982.02 88.50 o 17 5 0 293.88 313.22 52.69 o 18 5 0 60.42 38.76 25.66 o 19 5 0 82.05 93.35 34.61 o 0 6 0 1503.67 1629.55 93.10 o 1 6 0 850.86 925.14 50.26 o 2 6 0 74.60 55.58 14.18 o 3 6 0 4.17 3.05 7.69 o 4 6 0 5.84 3.39 3.09 o 5 6 0 118.58 113.63 12.37 o 6 6 0 21.96 21.23 11.90 o 7 6 0 0.10 7.31 6.22 o 8 6 0 302.82 307.95 23.67 o 9 6 0 79.84 109.47 21.08 o 10 6 0 381.45 349.00 31.26 o 11 6 0 361.07 417.68 55.80 o 12 6 0 92.86 76.10 27.69 o 13 6 0 215.66 221.34 43.90 o 14 6 0 450.73 454.31 61.82 o 15 6 0 32.52 75.90 30.47 o 16 6 0 17.38 -18.86 18.86 o 17 6 0 0.07 -6.46 11.05 o 18 6 0 5.33 31.52 16.71 o 1 7 0 2.11 2.34 8.24 o 2 7 0 211.22 204.39 25.45 o 3 7 0 37.61 34.43 10.34 o 4 7 0 22.52 14.65 10.84 o 5 7 0 141.20 114.46 30.38 o 6 7 0 9.67 5.68 9.15 o 7 7 0 4.47 2.50 2.60 o 8 7 0 94.36 104.53 14.05 o 9 7 0 391.56 399.54 43.28 o 10 7 0 662.57 648.10 37.02 o 11 7 0 19.91 18.70 10.15 o 12 7 0 376.67 412.40 32.56 o 13 7 0 17.54 33.84 12.86 o 14 7 0 10.16 15.38 31.41 o 15 7 0 111.05 112.05 22.97 o 16 7 0 78.57 87.42 22.71 o 17 7 0 3.59 20.70 17.82 o 0 8 0 24.32 59.34 23.28 o 1 8 0 51.21 34.58 12.40 o 2 8 0 10.96 1.86 4.56 o 3 8 0 117.65 171.06 26.58 o 4 8 0 11.90 -6.56 18.94 o 5 8 0 551.45 547.07 67.11 o 6 8 0 26.70 -0.03 14.66 o 7 8 0 4120.87 4346.88 144.52 o 8 8 0 1215.98 1271.50 73.95 o 9 8 0 348.80 330.72 51.73 o 10 8 0 254.67 297.03 39.45 o 11 8 0 28.14 80.80 27.66 o 12 8 0 508.86 578.91 68.41 o 13 8 0 7.13 10.90 28.66 o 14 8 0 94.68 122.55 29.32 o 15 8 0 0.33 5.24 13.19 o 16 8 0 29.41 61.53 33.70 o 1 9 0 20.14 20.94 10.77 o 2 9 0 176.73 178.34 27.98 o 3 9 0 15.44 21.81 31.77 o 4 9 0 16.79 -15.43 25.43 o 5 9 0 373.37 362.72 57.51 o 6 9 0 1.94 -2.83 21.37 o 7 9 0 268.62 266.78 36.17 o 8 9 0 294.46 295.73 39.62 o 9 9 0 31.27 49.42 18.10 o 10 9 0 16.15 6.98 12.40 o 11 9 0 14.06 13.49 13.09 o 12 9 0 13.48 -0.86 19.89 o 13 9 0 71.10 67.54 23.17 o 14 9 0 37.83 54.13 22.19 o 0 10 0 16.50 9.42 12.30 o 1 10 0 17.97 57.13 16.23 o 2 10 0 42.09 26.75 10.95 o 3 10 0 1.65 2.32 11.89 o 4 10 0 357.66 345.31 59.23 o 5 10 0 37.95 27.91 20.69 o 6 10 0 2.04 -0.20 19.71 o 7 10 0 2.95 -21.31 24.89 o 8 10 0 8.88 -16.66 17.04 o 9 10 0 0.15 3.92 16.34 o 10 10 0 98.02 125.08 26.03 o 11 10 0 325.93 330.88 43.42 o 12 10 0 4.46 18.95 20.02 o 13 10 0 0.83 10.81 16.89 o 1 11 0 181.92 152.86 30.81 o 2 11 0 293.80 332.43 43.84 o 3 11 0 6.05 11.76 17.78 o 4 11 0 41.67 29.80 16.20 o 5 11 0 48.54 65.31 27.97 o 6 11 0 311.84 343.05 64.68 o 7 11 0 51.56 54.54 25.92 o 8 11 0 0.34 -12.01 14.45 o 9 11 0 0.41 0.44 23.47 o 10 11 0 1.87 6.30 14.82 o 0 12 0 172.90 220.91 55.71 o 1 12 0 11.90 27.29 22.13 o 2 12 0 17.33 22.97 15.17 o 3 12 0 2.98 38.57 24.79 o 4 12 0 22.90 33.74 28.11 o 5 12 0 16.12 5.66 20.48 o 6 12 0 8.63 48.09 31.31 o -21 1 1 53.27 65.84 21.30 o -20 1 1 0.26 11.00 14.13 o -19 1 1 33.69 61.47 19.78 o -18 1 1 15.97 25.98 12.59 o -17 1 1 242.05 282.09 34.88 o -16 1 1 316.09 345.60 36.18 o -15 1 1 57.68 88.90 29.24 o -14 1 1 204.96 220.84 29.19 o -13 1 1 248.63 281.51 30.12 o -12 1 1 362.66 386.04 33.77 o -11 1 1 33.96 36.38 13.20 o -10 1 1 341.18 295.25 27.62 o -9 1 1 950.00 727.12 72.29 o -8 1 1 7.27 10.41 3.43 o -7 1 1 3165.45 3140.24 115.85 o -6 1 1 3373.89 3160.06 55.24 o -5 1 1 1720.40 1700.51 37.23 o -4 1 1 12.02 19.53 7.58 o -3 1 1 19560.92 19099.65 131.84 o -2 1 1 365.99 345.14 11.25 o -1 1 1 660.33 612.66 13.08 o 0 1 1 17.94 20.43 3.48 o 1 1 1 2885.57 2813.80 37.76 o 2 1 1 1026.59 1005.10 16.78 o 3 1 1 4167.53 4059.48 38.66 o 4 1 1 3623.39 3776.31 139.07 o 5 1 1 133.39 124.55 7.24 o 6 1 1 1216.29 1189.51 34.30 o 7 1 1 246.62 246.87 12.79 o 8 1 1 782.52 704.86 45.41 o 9 1 1 1471.69 1123.11 102.26 o 10 1 1 763.73 858.03 42.25 o 11 1 1 118.75 133.18 19.44 o 12 1 1 373.92 356.32 30.44 o 13 1 1 793.51 824.41 47.32 o 14 1 1 2255.67 2358.71 83.62 o 15 1 1 79.04 118.03 21.79 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2631.77 87.16 o 8 2 1 0.08 4.84 9.12 o 9 2 1 321.23 304.09 33.38 o 10 2 1 878.36 808.11 38.99 o 11 2 1 221.47 189.06 29.77 o 12 2 1 0.04 8.93 3.59 o 13 2 1 28.89 18.57 11.21 o 14 2 1 390.88 348.78 34.61 o 15 2 1 382.87 437.30 52.39 o 16 2 1 1.85 -4.76 22.68 o 17 2 1 7.38 24.04 13.46 o 18 2 1 1.37 -16.48 16.48 o 19 2 1 122.47 121.27 35.91 o 20 2 1 42.31 72.93 29.88 o -20 3 1 25.71 12.90 17.19 o -19 3 1 7.37 1.45 16.84 o -18 3 1 0.01 11.20 16.95 o -17 3 1 64.31 19.92 24.14 o -16 3 1 3.93 0.16 14.19 o -15 3 1 18.11 6.81 13.18 o -14 3 1 103.09 122.14 25.33 o -13 3 1 263.10 270.76 31.02 o -12 3 1 335.44 326.45 24.72 o -11 3 1 10.48 24.03 19.14 o -10 3 1 5031.04 5422.69 164.99 o -9 3 1 1805.65 1842.75 94.22 o -8 3 1 64.45 71.46 20.94 o -7 3 1 259.56 261.16 33.77 o -6 3 1 425.65 440.09 42.03 o -5 3 1 923.23 955.53 58.67 o -4 3 1 1309.73 1230.84 44.71 o -3 3 1 316.31 316.23 31.55 o -2 3 1 1034.16 1017.60 37.00 o -1 3 1 134.13 138.04 16.71 o 0 3 1 580.99 549.14 26.91 o 1 3 1 1052.15 1053.92 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337.44 38.25 o -3 4 1 116.12 152.09 17.66 o -2 4 1 132.39 145.69 16.74 o -1 4 1 1247.15 1225.96 46.27 o 0 4 1 8803.03 9097.98 125.92 o 1 4 1 1275.59 1071.53 29.32 o 2 4 1 2024.40 2079.22 40.36 o 3 4 1 943.59 894.70 32.67 o 4 4 1 7.86 29.74 8.47 o 5 4 1 682.17 679.17 25.12 o 6 4 1 2948.65 2932.84 75.97 o 7 4 1 5843.15 6122.56 106.38 o 8 4 1 2471.14 2515.06 72.22 o 9 4 1 1.15 16.20 6.63 o 10 4 1 269.30 297.80 40.64 o 11 4 1 451.53 442.23 49.65 o 12 4 1 220.85 254.29 41.05 o 13 4 1 94.21 62.19 22.47 o 14 4 1 614.27 561.68 59.71 o 15 4 1 482.49 365.69 50.44 o 16 4 1 2.39 -6.50 16.77 o 17 4 1 57.49 71.77 26.12 o 18 4 1 37.65 0.28 12.16 o 19 4 1 218.02 195.64 32.20 o 20 4 1 11.84 11.27 18.68 o -19 5 1 13.07 52.80 27.94 o -18 5 1 2.68 2.45 15.72 o -17 5 1 339.90 336.95 55.71 o -16 5 1 30.75 23.28 22.32 o -15 5 1 368.15 340.91 54.97 o -14 5 1 2.19 63.22 27.28 o -13 5 1 62.20 109.82 30.97 o -12 5 1 54.99 63.45 25.96 o -11 5 1 161.12 174.10 37.13 o -10 5 1 160.69 157.57 33.80 o -9 5 1 340.08 272.46 42.52 o -8 5 1 188.59 216.02 37.21 o -7 5 1 32.43 42.56 16.73 o -6 5 1 67.72 94.29 17.29 o -5 5 1 90.60 83.92 24.12 o -4 5 1 655.58 754.29 60.39 o -3 5 1 566.26 652.65 38.74 o -2 5 1 1259.67 1374.94 55.99 o -1 5 1 0.26 -0.98 8.64 o 0 5 1 3537.91 3867.11 57.87 o 1 5 1 342.72 342.05 22.74 o 2 5 1 925.90 1126.78 24.74 o 3 5 1 23.40 19.69 12.66 o 4 5 1 408.58 450.95 25.56 o 5 5 1 61.34 62.10 11.04 o 6 5 1 173.98 156.96 12.59 o 7 5 1 59.51 57.61 11.84 o 8 5 1 48.40 41.95 11.43 o 9 5 1 537.41 516.92 38.22 o 10 5 1 8.77 6.35 8.17 o 11 5 1 77.73 94.13 43.71 o 12 5 1 0.62 15.48 20.09 o 13 5 1 53.07 53.88 14.46 o 14 5 1 8.01 20.18 13.43 o 15 5 1 219.68 173.94 27.35 o 16 5 1 0.07 9.27 10.35 o 17 5 1 19.50 42.84 17.23 o 18 5 1 26.14 -4.26 11.57 o 19 5 1 11.44 22.84 59.90 o -18 6 1 19.43 -4.66 15.05 o -17 6 1 7.27 1.09 13.60 o -16 6 1 35.27 73.96 32.96 o -15 6 1 66.55 70.70 30.18 o -14 6 1 144.07 208.19 45.00 o -13 6 1 2.19 59.54 27.83 o -12 6 1 799.45 856.39 81.63 o -11 6 1 9.19 -18.09 21.88 o -10 6 1 96.16 96.94 21.67 o -9 6 1 224.19 218.93 28.89 o -8 6 1 2710.52 2853.95 98.87 o -7 6 1 748.29 817.99 51.68 o -6 6 1 163.27 126.05 20.54 o -5 6 1 21.91 27.42 12.48 o -4 6 1 387.22 398.47 47.56 o -3 6 1 1545.31 1522.55 65.35 o -2 6 1 382.58 467.94 35.82 o -1 6 1 411.59 392.96 32.80 o 0 6 1 531.05 506.54 30.58 o 1 6 1 70.57 54.58 6.78 o 2 6 1 86.55 96.95 11.38 o 3 6 1 512.88 609.83 59.66 o 4 6 1 165.66 191.36 34.40 o 5 6 1 0.09 12.38 7.16 o 6 6 1 170.28 174.48 30.39 o 7 6 1 439.94 453.31 19.35 o 8 6 1 30.01 35.84 9.83 o 9 6 1 13.00 7.75 6.40 o 10 6 1 87.97 73.14 14.52 o 11 6 1 379.45 327.91 32.21 o 12 6 1 335.10 336.32 50.29 o 13 6 1 111.39 124.99 21.66 o 14 6 1 1.14 18.22 18.97 o 15 6 1 20.12 38.86 23.08 o 16 6 1 10.16 -2.94 11.01 o 17 6 1 0.00 -0.63 10.53 o 18 6 1 76.80 64.48 19.40 o -17 7 1 59.04 124.76 37.45 o -16 7 1 91.30 130.22 40.34 o -15 7 1 5.42 17.44 22.83 o -14 7 1 392.92 475.95 49.64 o -13 7 1 26.17 16.09 14.62 o -12 7 1 175.05 179.07 39.62 o -11 7 1 71.11 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