#------------------------------------------------------------------------------ #$Date: 2022-02-10 04:57:23 +0200 (Thu, 10 Feb 2022) $ #$Revision: 272899 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022536.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_2022536 _cell_angle_alpha 90.000 _cell_angle_beta 108.835 _cell_angle_gamma 90.000 _cell_length_a 10.3028 _cell_length_b 8.6409 _cell_length_c 14.5778 _exptl_crystal_F_000 506.00 _reflns_d_resolution_high 0.8382 _cod_data_source_file zo30164bsup3.hkl _cod_data_source_block 4b _shelx_title ' 07227 in P2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.13 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -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 0 -10 0 455.20 478.64 43.37 o 1 -10 0 110.26 61.88 19.62 o 2 -10 0 130.75 120.89 22.05 o 0 -9 0 159.61 182.61 31.45 o 1 -9 0 47.89 59.05 17.36 o 2 -9 0 14.39 24.84 15.82 o 3 -9 0 33.36 48.68 17.03 o 4 -9 0 6.50 15.34 16.88 o 5 -9 0 18.91 16.13 17.91 o 0 -8 0 35.51 3.36 17.28 o 1 -8 0 18.21 4.06 12.75 o 2 -8 0 74.94 116.39 41.19 o 3 -8 0 95.18 82.70 17.97 o 4 -8 0 131.35 152.29 21.91 o 5 -8 0 21.33 1.26 22.95 o 6 -8 0 23.68 14.87 13.74 o 7 -8 0 116.93 132.34 27.49 o 0 -7 0 687.30 702.95 45.02 o 1 -7 0 321.21 307.52 21.76 o 2 -7 0 574.42 593.49 29.63 o 3 -7 0 97.52 102.13 15.65 o 4 -7 0 506.59 499.41 22.15 o 5 -7 0 118.51 142.21 15.22 o 6 -7 0 16.40 -3.78 14.49 o 7 -7 0 14.82 15.40 15.68 o 8 -7 0 35.65 36.85 18.47 o 0 -6 0 497.09 482.93 20.79 o 1 -6 0 203.69 203.87 12.33 o 2 -6 0 79.91 94.73 10.73 o 3 -6 0 560.57 553.70 21.59 o 4 -6 0 187.76 169.44 18.30 o 5 -6 0 296.90 329.14 37.33 o 6 -6 0 97.76 116.08 26.00 o 7 -6 0 45.80 39.37 17.37 o 8 -6 0 85.39 125.93 31.18 o 9 -6 0 85.25 75.86 20.07 o 0 -5 0 1231.91 1153.73 35.42 o 1 -5 0 221.47 216.98 8.88 o 2 -5 0 627.32 603.97 15.85 o 3 -5 0 33.86 32.07 16.04 o 4 -5 0 263.16 269.44 33.24 o 5 -5 0 48.74 55.87 18.79 o 6 -5 0 181.46 178.78 14.23 o 7 -5 0 30.25 25.26 15.17 o 8 -5 0 445.52 431.93 28.65 o 9 -5 0 10.94 23.67 21.05 o 10 -5 0 67.27 44.18 17.69 o 0 -4 0 55.33 65.52 8.66 o 1 -4 0 950.00 905.96 19.89 o 2 -4 0 208.70 219.65 17.19 o 3 -4 0 866.58 801.06 22.05 o 4 -4 0 0.07 11.48 8.37 o 5 -4 0 38.24 25.11 7.39 o 6 -4 0 429.23 399.16 17.59 o 7 -4 0 186.88 175.50 19.83 o 8 -4 0 181.31 157.81 35.91 o 9 -4 0 243.47 259.38 23.02 o 10 -4 0 55.45 22.31 15.83 o 0 -3 0 957.48 888.02 33.47 o 1 -3 0 1024.57 964.00 29.26 o 2 -3 0 3512.83 3174.39 82.32 o 3 -3 0 751.16 733.27 27.42 o 4 -3 0 514.80 473.18 21.28 o 5 -3 0 405.13 438.79 15.89 o 6 -3 0 238.95 224.27 12.58 o 7 -3 0 26.05 20.29 13.40 o 8 -3 0 234.54 221.13 19.60 o 9 -3 0 69.46 60.98 17.24 o 10 -3 0 140.58 144.58 21.83 o 11 -3 0 71.36 65.27 31.84 o 0 -2 0 6108.40 6035.96 226.43 o 1 -2 0 161.41 156.33 12.04 o 2 -2 0 4265.08 4317.67 87.07 o 3 -2 0 98.98 97.14 10.63 o 4 -2 0 3392.85 3237.77 72.58 o 5 -2 0 324.42 310.05 12.90 o 6 -2 0 486.67 501.63 17.50 o 7 -2 0 254.09 251.59 42.77 o 8 -2 0 10.47 -4.94 12.35 o 9 -2 0 94.03 113.01 21.58 o 10 -2 0 257.92 233.89 23.02 o 11 -2 0 82.82 17.49 18.42 o 0 -1 0 1631.30 1576.94 40.16 o 1 -1 0 9221.80 9363.98 182.55 o 2 -1 0 5892.18 5963.22 116.68 o 3 -1 0 819.47 783.80 20.23 o 4 -1 0 1027.86 1122.70 27.88 o 5 -1 0 1292.15 1298.27 31.93 o 6 -1 0 91.72 92.77 9.40 o 7 -1 0 716.76 768.58 32.46 o 8 -1 0 142.13 139.81 16.72 o 9 -1 0 294.87 295.20 22.26 o 10 -1 0 4.88 27.12 15.96 o 11 -1 0 244.10 227.71 23.28 o 1 0 0 681.77 667.04 14.27 o 2 0 0 4746.31 4799.60 94.34 o 3 0 0 496.24 522.63 16.88 o 4 0 0 149.29 170.00 11.46 o 5 0 0 306.76 317.13 12.51 o 6 0 0 393.04 360.74 14.54 o 7 0 0 103.28 87.73 9.93 o 8 0 0 387.26 414.47 23.79 o 9 0 0 22.34 18.99 12.81 o 10 0 0 182.56 166.03 20.67 o 11 0 0 14.81 11.78 31.99 o 0 1 0 1593.69 1643.43 54.50 o 1 1 0 9241.83 9097.18 175.95 o 2 1 0 5923.07 5944.49 116.58 o 3 1 0 875.81 841.97 20.23 o 4 1 0 1062.03 1193.89 27.96 o 5 1 0 1334.80 1317.14 33.92 o 6 1 0 84.05 71.38 9.13 o 7 1 0 690.99 755.71 31.54 o 8 1 0 128.97 141.50 18.16 o 9 1 0 280.31 295.63 46.96 o 10 1 0 3.94 17.17 23.12 o 11 1 0 255.87 268.90 51.66 o 0 2 0 6023.20 5686.04 194.16 o 1 2 0 180.09 186.26 16.31 o 2 2 0 4374.56 4189.95 92.61 o 3 2 0 114.39 124.05 6.60 o 4 2 0 3417.26 3275.34 68.28 o 5 2 0 322.61 318.27 13.17 o 6 2 0 479.59 491.74 17.55 o 7 2 0 235.73 227.10 13.27 o 8 2 0 6.51 -8.06 8.06 o 9 2 0 82.08 64.92 29.06 o 10 2 0 270.08 279.21 22.55 o 11 2 0 88.98 89.01 19.42 o 0 3 0 1001.79 901.70 38.53 o 1 3 0 1036.78 932.24 45.77 o 2 3 0 3425.10 3267.03 68.78 o 3 3 0 793.42 751.30 20.56 o 4 3 0 526.85 491.38 13.50 o 5 3 0 405.39 406.17 15.27 o 6 3 0 270.45 272.96 15.09 o 7 3 0 33.65 20.45 8.47 o 8 3 0 249.05 256.36 14.95 o 9 3 0 79.49 88.99 26.85 o 10 3 0 144.95 167.51 29.51 o 11 3 0 72.16 90.76 28.29 o 0 4 0 48.47 52.63 12.39 o 1 4 0 946.40 846.56 28.91 o 2 4 0 222.26 230.21 23.24 o 3 4 0 875.12 793.21 22.98 o 4 4 0 0.43 -0.62 5.08 o 5 4 0 30.77 20.86 6.96 o 6 4 0 432.95 445.31 27.81 o 7 4 0 189.08 182.86 17.05 o 8 4 0 186.08 175.38 27.38 o 9 4 0 245.29 257.69 32.01 o 10 4 0 59.04 53.34 29.61 o 0 5 0 1231.06 1065.89 50.22 o 1 5 0 206.42 186.78 26.62 o 2 5 0 621.15 603.22 24.64 o 3 5 0 36.07 47.48 9.00 o 4 5 0 286.43 330.53 22.90 o 5 5 0 52.15 73.12 10.80 o 6 5 0 185.95 197.54 16.67 o 7 5 0 24.81 21.63 16.79 o 8 5 0 443.72 448.04 25.94 o 9 5 0 8.45 10.71 19.92 o 10 5 0 70.31 106.52 26.50 o 0 6 0 464.71 501.37 33.22 o 1 6 0 189.44 173.70 24.24 o 2 6 0 91.12 88.16 13.52 o 3 6 0 548.68 559.24 25.61 o 4 6 0 200.40 172.92 13.35 o 5 6 0 314.66 327.44 24.12 o 6 6 0 89.35 142.24 48.87 o 7 6 0 45.15 66.54 16.19 o 8 6 0 79.31 53.72 17.94 o 9 6 0 86.61 74.70 19.81 o 0 7 0 721.81 790.69 46.08 o 1 7 0 297.59 304.69 20.53 o 2 7 0 589.27 590.19 50.65 o 3 7 0 102.76 90.24 14.55 o 4 7 0 502.04 468.35 25.72 o 5 7 0 116.14 123.96 26.82 o 6 7 0 13.83 2.23 16.79 o 7 7 0 11.41 -8.06 19.08 o 8 7 0 34.43 30.87 18.81 o 0 8 0 34.65 26.97 19.91 o 1 8 0 23.05 4.02 12.78 o 2 8 0 78.96 78.84 16.02 o 3 8 0 91.05 104.01 21.04 o 4 8 0 133.12 127.56 18.88 o 5 8 0 18.77 -12.98 12.98 o 6 8 0 28.01 16.68 19.77 o 7 8 0 126.02 157.64 38.00 o 0 9 0 160.44 206.63 29.82 o 1 9 0 41.82 36.06 15.80 o 2 9 0 14.57 2.46 14.35 o 3 9 0 31.86 22.68 14.79 o 4 9 0 6.09 -13.86 13.86 o 5 9 0 15.68 17.03 23.26 o 0 10 0 439.65 377.59 39.97 o 1 10 0 106.62 130.92 32.40 o 2 10 0 132.41 134.95 29.62 o -2 -10 1 12.59 24.69 19.37 o -1 -10 1 166.49 189.70 35.58 o 0 -10 1 86.03 96.01 20.11 o 1 -10 1 273.74 253.72 26.19 o 2 -10 1 0.52 -14.39 24.74 o -5 -9 1 2.19 -15.00 15.00 o -4 -9 1 56.62 37.46 18.04 o -3 -9 1 5.84 -6.62 16.57 o -2 -9 1 102.38 77.95 21.58 o -1 -9 1 3.88 5.42 21.53 o 0 -9 1 107.88 78.32 19.75 o 1 -9 1 54.66 35.83 15.42 o 2 -9 1 52.49 55.30 17.04 o 3 -9 1 20.06 17.08 16.33 o 4 -9 1 55.23 20.64 18.92 o 5 -9 1 1.43 -8.48 16.14 o -7 -8 1 10.95 22.74 14.02 o -6 -8 1 50.37 50.90 14.66 o -5 -8 1 120.13 135.64 34.45 o -4 -8 1 82.42 94.24 18.42 o -3 -8 1 166.87 169.03 20.46 o -2 -8 1 8.57 14.49 14.61 o -1 -8 1 92.41 83.21 16.40 o 0 -8 1 96.40 122.18 50.51 o 1 -8 1 211.60 225.92 20.93 o 2 -8 1 2.87 -8.78 12.93 o 3 -8 1 420.63 421.37 28.03 o 4 -8 1 44.90 25.66 14.94 o 5 -8 1 130.73 158.12 22.75 o 6 -8 1 27.06 24.08 13.01 o 7 -8 1 43.66 48.37 18.63 o -8 -7 1 50.36 16.92 17.10 o -7 -7 1 15.45 25.79 16.51 o -6 -7 1 83.06 63.83 16.04 o -5 -7 1 91.58 81.10 14.11 o -4 -7 1 342.21 316.03 22.59 o -3 -7 1 353.43 392.49 41.36 o -2 -7 1 81.63 79.18 16.68 o -1 -7 1 52.61 48.11 13.33 o 0 -7 1 246.44 255.13 36.31 o 1 -7 1 223.83 203.67 18.01 o 2 -7 1 269.00 236.87 19.98 o 3 -7 1 357.32 368.43 26.28 o 4 -7 1 583.72 613.14 24.78 o 5 -7 1 241.85 247.33 20.85 o 6 -7 1 103.65 127.62 20.46 o 7 -7 1 10.35 -0.99 15.07 o 8 -7 1 6.90 18.56 21.80 o -9 -6 1 12.68 36.33 19.11 o -8 -6 1 11.77 38.13 15.77 o -7 -6 1 127.71 133.53 20.14 o -6 -6 1 0.00 -4.41 9.98 o -5 -6 1 171.20 162.77 15.86 o -4 -6 1 336.98 358.19 20.61 o -3 -6 1 220.92 213.76 13.86 o -2 -6 1 182.39 145.40 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-6 -1 1 491.92 441.29 17.11 o -5 -1 1 107.02 113.16 8.73 o -4 -1 1 470.18 458.40 14.67 o -3 -1 1 107.48 87.76 7.04 o -2 -1 1 1194.39 1199.81 27.30 o -1 -1 1 1642.66 1497.01 58.37 o 0 -1 1 2926.60 2932.35 74.87 o 1 -1 1 5953.02 5838.86 132.22 o 2 -1 1 7769.45 7736.71 158.92 o 3 -1 1 329.66 323.26 10.86 o 4 -1 1 1609.65 1674.10 37.96 o 5 -1 1 1184.10 1259.22 30.65 o 6 -1 1 894.88 887.47 24.73 o 7 -1 1 463.83 458.76 28.41 o 8 -1 1 142.13 158.32 18.05 o 9 -1 1 162.92 175.91 18.67 o 10 -1 1 144.64 120.14 36.91 o 11 -1 1 21.14 18.93 17.22 o -11 0 1 13.85 13.32 15.68 o -10 0 1 7.48 -6.88 13.21 o -9 0 1 376.40 343.21 22.68 o -8 0 1 9.29 11.22 9.77 o -7 0 1 579.15 622.27 20.84 o -6 0 1 96.92 109.62 9.65 o -5 0 1 76.21 151.00 12.83 o -4 0 1 1746.90 1793.18 39.82 o -3 0 1 14.63 1.87 5.54 o -2 0 1 3232.97 3527.56 69.92 o -1 0 1 8677.90 8397.46 162.22 o 0 0 1 295.21 193.78 7.83 o 1 0 1 4079.21 4313.16 73.21 o 2 0 1 30.44 19.36 4.32 o 3 0 1 2502.24 2488.24 51.79 o 4 0 1 687.62 786.58 39.96 o 5 0 1 555.06 608.57 18.27 o 6 0 1 229.93 223.42 12.56 o 7 0 1 372.21 388.81 22.51 o 8 0 1 376.62 373.30 25.69 o 9 0 1 300.22 293.73 22.28 o 10 0 1 145.75 171.17 20.77 o 11 0 1 103.78 82.35 21.94 o -11 1 1 31.38 23.94 17.11 o -10 1 1 86.99 98.40 18.08 o -9 1 1 124.29 144.58 31.81 o -8 1 1 364.47 375.78 16.77 o -7 1 1 442.90 430.70 17.07 o -6 1 1 470.59 426.42 21.43 o -5 1 1 118.62 126.18 8.61 o -4 1 1 475.92 467.23 14.73 o -3 1 1 117.28 103.99 6.91 o -2 1 1 1294.01 1291.50 27.07 o -1 1 1 1644.78 1546.59 26.66 o 0 1 1 2948.59 3089.66 51.38 o 1 1 1 5879.29 5704.46 124.60 o 2 1 1 7967.98 8237.36 185.21 o 3 1 1 335.41 336.41 13.43 o 4 1 1 1647.86 1702.99 38.26 o 5 1 1 1207.49 1234.77 31.35 o 6 1 1 874.44 881.69 42.93 o 7 1 1 475.16 490.37 18.28 o 8 1 1 131.12 139.62 18.19 o 9 1 1 163.59 184.72 19.59 o 10 1 1 145.62 182.09 22.27 o 11 1 1 24.05 10.62 16.32 o -11 2 1 334.49 311.19 36.86 o -10 2 1 126.02 139.58 36.02 o -9 2 1 100.44 108.09 32.22 o -8 2 1 550.09 520.77 20.09 o -7 2 1 110.30 122.20 11.46 o -6 2 1 914.25 956.24 26.81 o -5 2 1 369.52 337.47 13.20 o -4 2 1 727.03 682.00 19.11 o -3 2 1 1638.09 1630.93 36.18 o -2 2 1 1801.46 1750.46 32.14 o -1 2 1 1720.90 1735.24 44.90 o 0 2 1 7006.10 6790.75 164.94 o 1 2 1 4873.88 4861.69 93.30 o 2 2 1 381.25 374.68 17.71 o 3 2 1 523.99 545.40 14.95 o 4 2 1 787.24 777.05 36.49 o 5 2 1 2653.96 2681.09 59.43 o 6 2 1 493.02 547.91 18.56 o 7 2 1 29.05 32.93 9.28 o 8 2 1 190.43 171.04 19.02 o 9 2 1 83.44 82.87 23.46 o 10 2 1 46.91 29.00 21.39 o 11 2 1 234.39 252.52 23.85 o -11 3 1 264.86 427.57 39.30 o -10 3 1 105.81 110.91 28.48 o -9 3 1 64.20 75.88 33.24 o -8 3 1 221.63 217.76 13.62 o -7 3 1 129.90 133.07 11.49 o -6 3 1 451.16 469.48 17.02 o -5 3 1 1065.57 1014.14 26.73 o -4 3 1 790.66 782.29 21.71 o -3 3 1 1736.64 1637.52 32.05 o -2 3 1 88.15 124.65 8.35 o -1 3 1 1115.72 1109.66 66.40 o 0 3 1 762.64 766.18 23.85 o 1 3 1 265.61 258.55 11.00 o 2 3 1 4443.12 4363.59 86.84 o 3 3 1 930.22 932.45 23.68 o 4 3 1 620.76 640.26 18.87 o 5 3 1 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