#------------------------------------------------------------------------------ #$Date: 2022-01-26 04:53:06 +0200 (Wed, 26 Jan 2022) $ #$Revision: 272243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022519.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_2022519 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.1311 _cell_length_b 9.1135 _cell_length_c 28.4000 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7518 _cod_data_source_file wp30232sup3.hkl _cod_data_source_block 2 _shelx_title ' s2_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.92 _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 0 875.65 829.68 22.64 o 4 0 0 576.13 650.64 41.98 o 6 0 0 88.74 93.13 23.84 o 1 1 0 5235.90 5113.90 37.82 o 2 1 0 3294.33 3344.91 31.56 o 3 1 0 40.20 36.01 5.42 o 4 1 0 174.26 164.69 14.85 o 5 1 0 117.07 182.54 19.11 o 6 1 0 3.67 95.06 26.24 o 0 2 0 12166.39 12167.32 75.59 o 1 2 0 1381.97 1394.70 27.34 o 2 2 0 98.88 118.14 4.92 o 3 2 0 24.43 12.55 3.35 o 4 2 0 14.51 17.97 5.46 o 5 2 0 56.25 97.95 24.52 o 6 2 0 43.41 233.09 41.40 o 1 3 0 62.76 45.04 3.63 o 2 3 0 3681.55 4013.82 89.10 o 3 3 0 2.08 0.65 3.92 o 4 3 0 22.92 15.81 9.89 o 5 3 0 252.55 301.94 37.83 o 6 3 0 7.38 17.42 11.37 o 0 4 0 434.30 407.28 19.93 o 1 4 0 804.41 853.19 20.83 o 2 4 0 548.10 573.74 35.99 o 3 4 0 120.33 102.62 17.06 o 4 4 0 7.55 -6.12 6.12 o 5 4 0 41.79 39.53 15.16 o 1 5 0 994.23 1049.98 28.20 o 2 5 0 161.16 158.98 9.56 o 3 5 0 81.37 72.27 16.03 o 4 5 0 95.98 200.53 35.29 o 5 5 0 609.22 536.00 52.06 o 0 6 0 34.16 35.82 7.36 o 1 6 0 11.90 15.20 3.56 o 2 6 0 1.04 -0.97 2.34 o 3 6 0 284.51 293.09 32.66 o 4 6 0 156.58 159.25 26.57 o 5 6 0 48.20 159.33 36.80 o 1 7 0 443.28 443.72 20.65 o 2 7 0 20.17 35.36 12.12 o 3 7 0 84.69 118.55 25.58 o 4 7 0 11.64 29.23 19.84 o 0 8 0 386.67 367.46 20.12 o 1 8 0 146.03 163.87 14.15 o 2 8 0 227.48 248.87 30.64 o 3 8 0 1.87 -2.89 6.29 o 4 8 0 52.22 59.66 16.21 o 1 9 0 376.82 385.97 33.40 o 2 9 0 2.16 45.02 21.06 o 3 9 0 53.07 52.35 18.76 o 0 10 0 24.13 122.09 26.34 o 1 10 0 136.46 237.39 36.50 o 2 10 0 29.55 24.38 13.93 o 3 10 0 25.63 59.66 17.81 o 1 11 0 20.36 71.18 24.47 o 2 11 0 114.40 131.25 27.35 o 1 0 1 11.45 17.23 3.54 o 2 0 1 241.51 229.89 9.81 o 3 0 1 47.68 25.44 4.57 o 4 0 1 610.00 551.46 32.00 o 5 0 1 12.11 73.19 16.97 o 6 0 1 128.34 100.03 21.54 o -6 1 1 184.15 184.06 29.89 o -5 1 1 156.28 199.79 19.33 o -4 1 1 91.14 75.50 18.53 o -3 1 1 234.05 226.99 14.62 o -2 1 1 303.71 305.82 13.76 o -1 1 1 3271.23 3259.79 42.54 o 1 1 1 3327.65 3298.89 33.19 o 2 1 1 310.85 322.71 10.99 o 3 1 1 232.00 221.97 11.49 o 4 1 1 90.90 83.10 10.53 o 5 1 1 151.59 147.29 23.93 o 6 1 1 188.10 199.74 20.94 o -6 2 1 433.30 341.93 41.57 o -5 2 1 143.02 185.01 28.23 o -4 2 1 82.82 78.92 15.80 o -3 2 1 270.36 255.01 14.99 o -2 2 1 1419.20 1565.11 60.34 o -1 2 1 368.88 359.90 8.76 o 0 2 1 8616.25 8789.70 45.59 o 1 2 1 373.16 341.31 9.33 o 2 2 1 1385.84 1533.02 17.15 o 3 2 1 259.08 236.36 14.52 o 4 2 1 82.09 83.17 10.43 o 5 2 1 141.02 177.13 17.52 o 6 2 1 429.37 432.13 47.80 o -6 3 1 83.33 135.94 27.59 o -5 3 1 170.16 172.13 29.91 o -4 3 1 34.51 28.83 11.62 o -3 3 1 18.74 18.18 4.21 o -2 3 1 265.53 275.18 23.08 o -1 3 1 784.10 835.29 15.60 o 0 3 1 43.87 46.94 3.39 o 1 3 1 802.37 751.03 38.53 o 2 3 1 266.94 225.89 19.53 o 3 3 1 20.10 25.99 3.91 o 4 3 1 34.80 37.29 13.07 o 5 3 1 171.16 192.68 30.19 o 6 3 1 86.08 160.27 32.14 o -5 4 1 7.56 21.47 16.60 o -4 4 1 22.34 43.41 15.74 o -3 4 1 104.91 103.00 17.10 o -2 4 1 403.50 445.50 31.30 o -1 4 1 213.22 226.51 9.48 o 0 4 1 4.07 6.17 2.02 o 1 4 1 207.53 172.87 22.38 o 2 4 1 393.60 434.48 31.19 o 3 4 1 99.17 111.62 18.49 o 4 4 1 24.47 33.74 14.64 o 5 4 1 8.90 26.89 16.70 o -5 5 1 14.28 123.28 38.64 o -4 5 1 603.88 588.01 49.59 o -3 5 1 274.77 269.42 29.68 o -2 5 1 460.82 456.51 14.05 o -1 5 1 787.79 827.72 23.59 o 0 5 1 65.43 58.32 5.59 o 1 5 1 780.55 758.92 40.01 o 2 5 1 461.99 471.10 34.48 o 3 5 1 276.59 268.49 29.07 o 4 5 1 599.03 578.11 48.87 o 5 5 1 13.90 86.94 30.78 o -5 6 1 219.17 249.96 37.84 o -4 6 1 5.50 84.57 22.23 o -3 6 1 125.35 121.87 20.36 o -2 6 1 0.98 0.02 2.36 o -1 6 1 873.75 873.73 27.15 o 0 6 1 306.61 295.47 14.58 o 1 6 1 879.83 834.03 35.31 o 2 6 1 1.22 5.58 3.51 o 3 6 1 125.59 125.10 22.45 o 4 6 1 4.19 77.86 25.08 o 5 6 1 222.88 222.03 36.76 o -4 7 1 143.91 150.73 31.24 o -3 7 1 181.17 197.80 28.36 o -2 7 1 183.36 195.12 11.89 o -1 7 1 193.57 202.43 13.95 o 0 7 1 107.81 99.28 7.89 o 1 7 1 190.64 186.65 13.33 o 2 7 1 177.02 197.01 24.11 o 3 7 1 176.78 221.29 30.17 o 4 7 1 142.49 173.26 31.07 o -4 8 1 2.36 25.86 17.73 o -3 8 1 98.47 93.03 18.76 o -2 8 1 264.20 262.62 31.05 o -1 8 1 203.28 235.45 16.45 o 0 8 1 397.70 410.65 17.00 o 1 8 1 210.36 232.40 16.18 o 2 8 1 266.93 300.46 33.43 o 3 8 1 95.10 76.08 18.17 o 4 8 1 2.70 -0.93 0.93 o -3 9 1 55.69 75.04 22.25 o -2 9 1 219.67 228.05 29.23 o -1 9 1 53.96 72.19 19.26 o 0 9 1 183.18 255.92 22.52 o 1 9 1 50.74 73.61 16.34 o 2 9 1 221.83 240.99 30.13 o 3 9 1 53.03 61.31 19.75 o -3 10 1 18.52 25.35 16.25 o -2 10 1 56.02 53.65 16.80 o 0 10 1 351.85 427.14 26.91 o 1 10 1 426.38 498.65 45.30 o 2 10 1 56.74 83.76 20.28 o 3 10 1 16.75 26.60 16.52 o -1 11 1 155.32 193.45 32.00 o 1 11 1 149.92 198.33 31.81 o 2 11 1 34.79 36.71 19.72 o 1 0 2 0.21 3.03 4.53 o 2 0 2 41.87 38.46 4.14 o 3 0 2 303.68 250.44 15.50 o 4 0 2 125.88 103.75 12.46 o 5 0 2 366.70 376.17 31.47 o 6 0 2 34.36 99.67 26.57 o -6 1 2 121.27 191.96 33.29 o -5 1 2 59.48 74.83 20.48 o -4 1 2 31.98 24.27 5.49 o -3 1 2 117.54 106.37 10.20 o -2 1 2 68.28 65.97 5.37 o -1 1 2 5210.08 5336.01 67.86 o 1 1 2 5171.13 5306.89 59.89 o 2 1 2 69.47 57.39 4.68 o 3 1 2 125.45 116.94 8.47 o 4 1 2 31.83 34.92 6.98 o 5 1 2 58.13 94.35 14.58 o -6 2 2 126.50 232.15 38.52 o -5 2 2 114.88 117.37 24.36 o -4 2 2 52.27 71.91 17.64 o -3 2 2 89.62 78.73 14.15 o -2 2 2 679.51 561.00 98.33 o -1 2 2 91.28 110.46 10.85 o 0 2 2 4923.83 5068.82 30.77 o 1 2 2 85.47 87.40 5.16 o 2 2 2 664.27 740.43 14.17 o 3 2 2 87.48 75.96 6.46 o 4 2 2 51.70 48.99 9.55 o 5 2 2 115.93 156.48 24.54 o 6 2 2 123.35 295.38 43.66 o -6 3 2 279.93 286.94 40.07 o -5 3 2 19.69 29.50 14.27 o -4 3 2 141.27 121.73 20.78 o -3 3 2 271.49 246.53 25.32 o -2 3 2 17.60 19.34 5.22 o -1 3 2 438.71 443.31 11.87 o 0 3 2 11.82 14.81 2.26 o 1 3 2 451.90 446.58 24.24 o 2 3 2 18.76 16.94 1.65 o 3 3 2 276.18 264.20 9.89 o 4 3 2 132.79 100.57 10.96 o 5 3 2 19.90 23.47 11.77 o 6 3 2 284.33 341.71 43.75 o -5 4 2 238.01 202.32 31.66 o -4 4 2 337.27 330.92 36.91 o -3 4 2 35.99 23.75 8.61 o -2 4 2 668.51 631.08 38.21 o -1 4 2 307.85 332.41 11.78 o 0 4 2 115.34 104.58 5.73 o 1 4 2 318.46 343.87 22.99 o 2 4 2 668.48 635.59 38.00 o 3 4 2 37.48 22.30 3.17 o 4 4 2 335.90 291.62 35.61 o 5 4 2 235.50 198.21 29.70 o -5 5 2 46.24 34.57 12.79 o -4 5 2 134.29 146.82 26.05 o -3 5 2 14.69 13.11 9.71 o -2 5 2 23.54 20.56 5.15 o -1 5 2 36.94 47.46 7.60 o 0 5 2 629.76 555.63 18.22 o 1 5 2 36.48 42.44 5.87 o 2 5 2 22.46 14.19 5.61 o 3 5 2 16.09 12.97 5.28 o 4 5 2 128.88 216.30 34.79 o 5 5 2 46.27 28.58 12.38 o -5 6 2 95.97 127.59 31.16 o -4 6 2 120.22 168.14 28.74 o -3 6 2 107.18 86.81 18.49 o -2 6 2 589.64 587.46 19.91 o -1 6 2 23.39 25.23 7.01 o 0 6 2 4.21 2.95 2.23 o 1 6 2 23.20 24.31 2.92 o 2 6 2 602.68 541.30 30.33 o 3 6 2 107.15 112.47 20.81 o 4 6 2 121.43 184.03 31.82 o 5 6 2 95.79 144.47 33.20 o -4 7 2 303.48 328.55 40.32 o -3 7 2 25.93 -3.53 4.45 o -2 7 2 8.88 20.43 4.61 o -1 7 2 122.19 124.98 13.00 o 0 7 2 1358.60 1387.41 29.21 o 1 7 2 122.76 118.81 7.23 o 2 7 2 9.37 14.72 7.44 o 3 7 2 26.53 29.30 10.14 o 4 7 2 303.55 321.42 39.98 o -4 8 2 27.38 40.52 15.66 o -3 8 2 9.38 -1.26 2.97 o -2 8 2 273.79 270.59 30.75 o -1 8 2 128.87 142.22 13.02 o 0 8 2 20.85 34.57 7.50 o 1 8 2 133.33 152.26 13.34 o 2 8 2 275.71 309.56 33.30 o 3 8 2 9.90 23.93 11.97 o 4 8 2 27.56 40.97 14.51 o -3 9 2 73.11 106.39 23.97 o -2 9 2 53.12 38.59 17.50 o -1 9 2 69.76 72.94 15.57 o 0 9 2 919.79 1039.29 57.21 o 1 9 2 69.12 82.53 13.22 o 2 9 2 51.96 48.89 19.58 o 3 9 2 75.21 99.18 22.54 o -3 10 2 62.50 78.40 24.32 o -2 10 2 54.36 75.99 20.33 o 0 10 2 589.01 664.72 57.80 o 1 10 2 111.84 157.19 27.14 o 2 10 2 54.09 111.01 18.84 o 3 10 2 64.03 81.54 23.48 o -1 11 2 213.17 249.01 34.28 o 1 11 2 218.97 237.85 33.30 o 2 11 2 62.15 85.78 21.73 o 1 0 3 0.36 4.36 2.71 o 2 0 3 50.82 39.15 4.14 o 3 0 3 888.42 856.90 28.95 o 4 0 3 252.30 228.05 17.50 o 5 0 3 52.70 152.25 25.27 o 6 0 3 293.42 266.57 34.50 o -6 1 3 201.36 217.78 31.66 o -5 1 3 154.23 143.98 25.48 o -4 1 3 62.90 46.35 11.28 o -3 1 3 1091.58 1121.72 49.40 o -2 1 3 207.27 218.18 12.78 o -1 1 3 12735.63 12744.60 80.09 o 0 1 3 1532.88 1538.47 20.18 o 1 1 3 12751.57 12558.29 67.09 o 2 1 3 201.64 199.25 8.87 o 3 1 3 1077.88 1092.67 25.80 o 4 1 3 62.56 55.17 8.97 o 5 1 3 150.52 182.05 17.97 o -6 2 3 260.72 269.61 37.31 o -5 2 3 85.03 96.80 23.71 o -4 2 3 392.77 361.04 34.75 o -3 2 3 1219.24 1197.00 40.21 o -2 2 3 1807.75 1578.42 112.78 o -1 2 3 11211.19 11165.08 140.63 o 0 2 3 1531.14 1560.62 22.72 o 1 2 3 11221.16 11140.19 65.47 o 2 2 3 1808.00 1885.85 20.82 o 3 2 3 1207.46 1260.53 21.87 o 4 2 3 393.32 355.02 16.38 o 5 2 3 86.50 115.70 14.71 o -6 3 3 107.73 153.60 31.78 o -5 3 3 16.64 45.88 18.17 o -4 3 3 129.80 132.85 21.99 o -3 3 3 270.46 227.88 24.12 o -2 3 3 824.91 791.57 40.25 o -1 3 3 4387.86 4549.50 41.65 o 0 3 3 373.47 360.31 12.59 o 1 3 3 4354.12 4511.14 67.51 o 2 3 3 827.37 781.47 19.49 o 3 3 3 277.53 282.85 9.21 o 4 3 3 131.24 137.73 12.81 o 5 3 3 15.16 33.89 14.76 o 6 3 3 110.02 194.16 34.19 o -5 4 3 67.59 60.47 22.22 o -4 4 3 485.71 473.24 44.21 o -3 4 3 150.01 145.99 20.79 o -2 4 3 231.54 223.78 10.97 o -1 4 3 2818.14 2909.90 36.01 o 0 4 3 100.37 90.62 6.88 o 1 4 3 2802.45 2364.70 322.49 o 2 4 3 225.34 180.47 24.48 o 3 4 3 149.21 125.76 9.60 o 4 4 3 485.72 468.41 42.73 o 5 4 3 69.39 83.93 23.04 o -5 5 3 55.15 33.29 16.08 o -4 5 3 10.00 4.32 1.92 o -3 5 3 34.91 37.38 9.38 o -2 5 3 387.43 362.01 14.85 o -1 5 3 951.97 1018.70 30.35 o 0 5 3 29.64 27.23 3.51 o 1 5 3 956.04 946.01 55.01 o 2 5 3 401.11 382.14 31.45 o 3 5 3 34.37 31.70 9.92 o 4 5 3 11.06 28.26 14.42 o 5 5 3 54.29 40.13 16.93 o -5 6 3 156.71 175.54 31.48 o -4 6 3 264.88 245.88 34.60 o -3 6 3 50.95 47.92 14.81 o -2 6 3 90.55 85.64 8.43 o -1 6 3 199.82 201.66 13.34 o 0 6 3 1024.55 1021.06 38.05 o 1 6 3 200.83 186.48 11.44 o 2 6 3 88.29 83.18 15.53 o 3 6 3 50.72 40.30 11.64 o 4 6 3 266.03 269.56 35.86 o 5 6 3 158.97 182.40 32.30 o -4 7 3 8.29 42.97 23.46 o -3 7 3 20.58 9.96 7.59 o -2 7 3 29.76 34.36 5.55 o -1 7 3 87.54 79.50 8.79 o 0 7 3 69.46 84.02 9.43 o 1 7 3 85.62 75.36 7.02 o 2 7 3 34.63 38.38 13.52 o 3 7 3 23.42 28.37 11.72 o 4 7 3 8.87 48.49 18.91 o -4 8 3 35.12 45.48 15.75 o -3 8 3 34.51 37.48 15.93 o -2 8 3 63.75 75.86 18.24 o -1 8 3 168.85 178.23 15.62 o 0 8 3 160.26 159.71 13.53 o 1 8 3 164.32 171.16 12.62 o 2 8 3 66.30 85.77 18.79 o 3 8 3 32.52 101.18 27.48 o 4 8 3 34.49 40.63 19.17 o -3 9 3 35.81 48.10 18.73 o -2 9 3 113.71 123.56 21.69 o -1 9 3 161.35 169.62 23.57 o 0 9 3 917.89 1051.13 56.70 o 1 9 3 163.31 173.08 27.75 o 2 9 3 112.40 120.24 16.47 o 3 9 3 34.25 51.78 17.73 o -3 10 3 124.44 164.71 30.13 o -2 10 3 139.67 202.11 29.19 o 0 10 3 476.80 476.86 39.89 o 1 10 3 55.54 123.44 25.04 o 2 10 3 139.79 131.61 26.93 o 3 10 3 125.02 136.25 27.55 o 1 11 3 1.73 32.91 15.07 o 2 11 3 79.92 135.47 32.89 o 0 0 4 9.33 24.65 3.72 o 1 0 4 542.04 482.81 18.94 o 2 0 4 49.08 34.05 7.37 o 3 0 4 726.61 690.44 33.06 o 4 0 4 123.69 153.76 21.09 o 5 0 4 334.86 348.09 36.73 o 6 0 4 2.47 70.96 24.77 o -6 1 4 8.71 53.42 19.58 o -5 1 4 108.37 241.31 33.87 o -4 1 4 48.44 65.02 14.44 o -3 1 4 710.31 684.69 38.92 o -2 1 4 598.17 572.01 23.77 o -1 1 4 5013.46 4983.49 84.52 o 0 1 4 1136.42 1127.96 18.85 o 1 1 4 5035.89 4972.20 33.52 o 2 1 4 578.25 563.78 28.54 o 3 1 4 711.24 668.61 25.42 o 4 1 4 50.32 55.51 9.75 o 5 1 4 106.05 218.73 29.01 o -6 2 4 67.81 149.76 31.74 o -5 2 4 242.35 225.85 32.23 o -4 2 4 196.80 190.80 17.58 o -3 2 4 109.33 110.26 8.33 o -2 2 4 514.23 494.62 14.89 o -1 2 4 6506.56 6487.52 113.75 o 0 2 4 2971.89 3114.07 36.97 o 1 2 4 6527.09 6527.50 34.43 o 2 2 4 516.14 534.42 19.43 o 3 2 4 115.68 118.56 6.88 o 4 2 4 199.62 184.72 24.31 o 5 2 4 244.35 237.04 20.24 o -6 3 4 37.55 53.86 17.79 o -5 3 4 273.81 268.23 34.51 o -4 3 4 67.69 63.15 16.22 o -3 3 4 110.74 108.52 17.20 o -2 3 4 1051.83 1035.32 46.10 o -1 3 4 2587.67 2635.69 58.31 o 0 3 4 1156.81 1192.70 24.24 o 1 3 4 2624.08 2679.17 38.19 o 2 3 4 1034.15 1019.96 14.59 o 3 3 4 113.61 118.41 6.23 o 4 3 4 66.74 65.29 8.74 o 5 3 4 266.81 263.39 34.91 o -5 4 4 21.09 25.24 12.69 o -4 4 4 75.59 116.16 25.42 o -3 4 4 397.75 380.39 34.08 o -2 4 4 74.53 68.90 6.62 o -1 4 4 489.65 463.51 15.01 o 0 4 4 1119.13 1154.20 26.47 o 1 4 4 486.68 420.95 39.32 o 2 4 4 76.55 65.54 4.57 o 3 4 4 391.58 364.93 13.53 o 4 4 4 79.16 135.43 23.51 o 5 4 4 21.44 24.34 14.17 o -5 5 4 64.34 88.56 22.08 o -4 5 4 46.19 31.68 12.40 o -3 5 4 16.61 12.78 6.46 o -2 5 4 41.95 52.60 6.21 o -1 5 4 180.82 179.34 17.34 o 0 5 4 667.10 712.49 18.43 o 1 5 4 177.41 147.92 13.97 o 2 5 4 39.94 22.02 12.26 o 3 5 4 17.99 13.16 6.43 o 4 5 4 45.22 42.60 13.72 o 5 5 4 62.58 69.18 19.79 o -5 6 4 36.54 105.22 27.44 o -4 6 4 49.23 53.90 22.75 o -3 6 4 42.41 56.96 15.13 o -2 6 4 226.66 223.34 15.55 o -1 6 4 837.38 849.94 48.15 o 0 6 4 25.96 25.56 3.51 o 1 6 4 825.48 811.32 55.83 o 2 6 4 226.42 211.50 24.59 o 3 6 4 40.81 31.10 10.09 o 4 6 4 49.78 111.94 28.02 o 5 6 4 37.44 80.03 25.44 o -4 7 4 34.17 18.81 9.42 o -3 7 4 76.97 98.38 20.15 o -2 7 4 418.04 380.65 19.27 o -1 7 4 528.63 494.81 42.55 o 0 7 4 1.26 0.35 2.23 o 1 7 4 540.92 499.30 30.61 o 2 7 4 419.51 394.88 34.33 o 3 7 4 78.85 73.94 19.53 o 4 7 4 33.66 24.06 10.41 o -4 8 4 50.37 37.84 13.50 o -3 8 4 336.10 341.83 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