#------------------------------------------------------------------------------ #$Date: 2022-04-12 05:18:35 +0300 (Tue, 12 Apr 2022) $ #$Revision: 274469 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022595.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_2022595 _cell_angle_alpha 72.716 _cell_angle_beta 86.579 _cell_angle_gamma 69.064 _cell_length_a 4.8292 _cell_length_b 5.4051 _cell_length_c 6.5968 _exptl_crystal_F_000 173.00 _reflns_d_resolution_high 0.7128 _cod_data_source_file ov3158IIsup3.hkl _cod_data_source_block II _shelx_title ' shelxt_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.07 _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 1 0 0 100.16 115.65 6.46 o 2 0 0 1015.62 1109.02 26.60 o 3 0 0 2478.72 2489.53 52.49 o 4 0 0 114.39 108.17 12.80 o 5 0 0 31.74 41.29 7.76 o 6 0 0 105.56 84.87 16.46 o -5 1 0 151.60 156.30 18.87 o -4 1 0 952.98 928.24 41.29 o -3 1 0 0.24 4.58 3.09 o -2 1 0 25.41 32.38 4.53 o -1 1 0 6198.84 6278.85 100.95 o 0 1 0 16.53 17.49 1.83 o 1 1 0 867.30 934.59 20.20 o 2 1 0 5286.77 5320.05 75.09 o 3 1 0 666.93 641.27 16.72 o 4 1 0 22.47 23.98 3.53 o 5 1 0 63.55 68.08 9.47 o 6 1 0 19.00 18.58 7.82 o -5 2 0 371.37 391.66 32.82 o -4 2 0 3.13 2.66 2.37 o -3 2 0 90.03 93.16 10.06 o -2 2 0 3532.50 3471.55 93.67 o -1 2 0 1675.53 1687.86 38.00 o 0 2 0 1847.13 2000.32 32.62 o 1 2 0 1048.01 968.29 16.19 o 2 2 0 2772.71 2873.24 35.41 o 3 2 0 6.14 8.70 2.87 o 4 2 0 185.29 198.66 12.84 o 5 2 0 365.44 401.42 30.52 o 6 2 0 219.36 210.76 24.77 o -4 3 0 54.47 66.40 13.26 o -3 3 0 1538.85 1456.94 46.87 o -2 3 0 64.52 74.35 10.34 o -1 3 0 473.11 486.99 21.11 o 0 3 0 1978.44 2133.06 65.35 o 1 3 0 2407.53 2458.17 44.15 o 2 3 0 0.15 0.78 1.64 o 3 3 0 26.09 27.90 3.63 o 4 3 0 268.98 287.90 15.99 o 5 3 0 317.14 287.07 25.84 o 6 3 0 56.52 51.29 12.12 o -3 4 0 205.65 213.47 24.29 o -2 4 0 137.90 119.31 14.72 o -1 4 0 395.27 357.25 20.27 o 0 4 0 449.86 493.54 28.74 o 1 4 0 206.85 210.84 20.07 o 2 4 0 28.20 33.22 4.93 o 3 4 0 297.42 317.26 13.85 o 4 4 0 1046.39 1024.90 31.49 o 5 4 0 8.10 3.28 4.98 o 6 4 0 2.07 2.26 4.11 o -2 5 0 288.99 316.20 29.80 o -1 5 0 776.89 763.08 33.91 o 0 5 0 10.26 7.62 4.00 o 1 5 0 6.08 1.83 4.93 o 2 5 0 81.39 79.79 18.32 o 3 5 0 733.76 691.27 31.10 o 4 5 0 11.33 17.16 5.44 o 5 5 0 15.21 20.83 8.38 o 0 6 0 80.14 127.74 29.01 o 1 6 0 92.44 87.31 23.51 o 2 6 0 404.06 430.74 51.05 o 3 6 0 98.58 97.67 13.34 o 4 6 0 80.28 84.96 14.12 o 5 6 0 480.11 464.99 56.32 o 2 7 0 57.30 19.95 13.37 o 3 7 0 13.91 32.38 14.98 o -4 -6 1 0.04 5.34 3.96 o -3 -6 1 177.65 184.95 19.09 o -2 -6 1 627.63 700.82 48.13 o -1 -6 1 233.10 241.80 28.65 o 0 -6 1 60.62 75.65 22.30 o -5 -5 1 10.89 8.82 5.15 o -4 -5 1 110.26 113.39 11.34 o -3 -5 1 1702.79 1799.91 51.85 o -2 -5 1 61.69 52.14 8.90 o -1 -5 1 39.28 11.68 16.40 o 0 -5 1 1603.58 1682.33 56.50 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1 10.51 -1.83 3.94 o -5 -1 1 139.71 111.62 26.46 o -4 -1 1 2481.27 2491.34 46.16 o -3 -1 1 113.57 106.05 5.75 o -2 -1 1 407.61 410.24 9.30 o -1 -1 1 3377.24 3496.59 48.70 o 0 -1 1 1027.53 1002.80 19.87 o 1 -1 1 1366.15 1471.66 28.26 o 2 -1 1 14.00 15.36 3.29 o 3 -1 1 15.35 22.40 4.84 o 4 -1 1 902.01 965.14 46.43 o 5 -1 1 1.25 6.25 3.76 o -6 0 1 211.46 201.20 40.12 o -5 0 1 829.78 870.18 48.05 o -4 0 1 1274.38 1190.08 36.51 o -3 0 1 286.40 302.95 10.54 o -2 0 1 341.13 289.89 8.82 o -1 0 1 1812.08 1814.94 36.77 o 0 0 1 493.00 493.89 7.72 o 1 0 1 207.11 216.97 4.44 o 2 0 1 575.96 583.77 15.38 o 3 0 1 2266.01 2223.99 48.03 o 4 0 1 60.72 63.95 8.55 o 5 0 1 1.68 6.96 3.86 o 6 0 1 883.15 829.35 70.28 o -5 1 1 350.75 358.89 30.66 o -4 1 1 333.20 340.05 31.91 o -3 1 1 336.51 334.51 14.16 o -2 1 1 3298.24 3379.00 51.91 o -1 1 1 223.98 216.69 8.35 o 0 1 1 175.55 173.98 4.16 o 1 1 1 255.64 238.58 4.63 o 2 1 1 752.18 654.62 19.97 o 3 1 1 210.68 224.89 9.36 o 4 1 1 61.87 67.87 8.53 o 5 1 1 1095.62 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296.35 339.96 29.67 o -1 5 1 257.90 270.47 17.51 o 0 5 1 240.69 251.62 22.40 o 1 5 1 1618.34 1614.96 88.81 o 2 5 1 624.68 565.82 37.59 o 3 5 1 645.78 641.59 46.05 o 4 5 1 821.96 805.06 46.29 o 5 5 1 377.17 385.96 33.86 o -1 6 1 63.51 73.44 16.35 o 0 6 1 315.98 325.37 33.08 o 1 6 1 303.09 339.61 32.25 o 2 6 1 153.27 155.37 20.85 o 3 6 1 700.50 617.90 71.02 o 4 6 1 440.16 403.90 70.88 o 5 6 1 69.42 41.13 11.87 o 2 7 1 54.96 67.30 15.56 o 3 7 1 456.14 417.08 36.95 o -4 -6 2 843.04 799.76 42.15 o -3 -6 2 98.42 90.08 20.19 o -2 -6 2 4.97 10.51 18.09 o -1 -6 2 216.09 214.23 27.70 o 0 -6 2 26.10 39.19 16.53 o -5 -5 2 375.33 374.81 26.86 o -4 -5 2 134.74 124.66 14.35 o -3 -5 2 4.10 3.94 3.42 o -2 -5 2 149.60 146.99 17.91 o -1 -5 2 320.63 337.86 31.08 o 0 -5 2 216.60 252.48 21.60 o 1 -5 2 0.05 -0.32 3.38 o 2 -5 2 23.23 2.37 7.47 o -6 -4 2 395.88 384.54 47.24 o -5 -4 2 389.03 372.58 25.48 o -4 -4 2 0.82 4.53 4.17 o -3 -4 2 71.59 74.37 8.54 o -2 -4 2 445.76 447.47 20.42 o -1 -4 2 136.36 159.05 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26.38 8.87 o 2 6 2 124.34 112.91 17.96 o 3 6 2 449.51 503.03 35.83 o 4 6 2 104.70 124.02 29.72 o 5 6 2 17.42 15.73 8.53 o 0 7 2 3.55 10.57 9.05 o 1 7 2 31.89 42.76 12.80 o 2 7 2 468.56 429.88 38.48 o 3 7 2 109.35 81.33 15.92 o -3 -6 3 4.92 15.67 12.18 o -2 -6 3 52.47 61.85 21.84 o -1 -6 3 682.86 701.29 68.89 o -5 -5 3 231.22 201.59 20.30 o -4 -5 3 22.60 19.65 5.76 o -3 -5 3 18.75 19.53 6.30 o -2 -5 3 487.28 472.17 41.25 o -1 -5 3 2.12 -1.87 13.36 o 0 -5 3 3.88 9.23 5.65 o 1 -5 3 740.47 803.61 102.96 o -5 -4 3 1.33 -2.68 6.59 o -4 -4 3 11.39 14.33 4.41 o -3 -4 3 1708.54 1694.70 45.89 o -2 -4 3 10.14 7.47 3.11 o -1 -4 3 140.89 130.47 20.69 o 0 -4 3 1207.31 1220.93 59.93 o 1 -4 3 91.68 94.59 13.21 o 2 -4 3 77.33 56.44 12.14 o -6 -3 3 59.80 92.06 23.30 o -5 -3 3 6.67 5.26 3.52 o -4 -3 3 1067.20 1103.54 35.45 o -3 -3 3 2.77 4.77 2.35 o -2 -3 3 172.25 176.84 11.84 o -1 -3 3 3103.40 3300.13 59.56 o 0 -3 3 220.73 217.31 16.55 o 1 -3 3 104.88 95.62 15.09 o 2 -3 3 255.10 243.56 23.02 o 3 -3 3 135.62 164.97 22.34 o -5 -2 3 567.38 535.55 46.75 o -4 -2 3 504.44 513.30 32.98 o -3 -2 3 382.19 383.12 17.53 o -2 -2 3 1533.02 1524.60 40.39 o -1 -2 3 873.74 885.87 21.02 o 0 -2 3 429.39 449.42 15.30 o 1 -2 3 608.59 646.98 34.15 o 2 -2 3 866.50 864.52 35.51 o 3 -2 3 176.03 183.61 21.59 o 4 -2 3 24.02 19.88 9.66 o -5 -1 3 154.50 161.63 20.75 o -4 -1 3 462.31 479.78 24.55 o -3 -1 3 1729.11 1673.27 45.21 o -2 -1 3 2809.81 2814.82 44.00 o -1 -1 3 1116.76 1211.47 20.20 o 0 -1 3 387.26 374.55 7.79 o 1 -1 3 1789.33 1887.61 41.18 o 2 -1 3 35.56 34.78 4.36 o 3 -1 3 52.90 57.28 9.65 o 4 -1 3 72.33 55.10 12.28 o 5 -1 3 476.57 416.22 40.91 o -5 0 3 42.01 46.89 20.51 o -4 0 3 547.68 562.11 35.71 o -3 0 3 632.20 677.40 64.08 o -2 0 3 174.27 198.36 11.73 o -1 0 3 242.02 230.16 9.75 o 0 0 3 3574.64 3568.15 51.23 o 1 0 3 840.89 797.19 17.28 o 2 0 3 27.14 31.75 2.80 o 3 0 3 1.77 4.51 1.99 o 4 0 3 995.46 1044.55 50.00 o 5 0 3 156.98 184.48 22.45 o -5 1 3 258.40 279.95 29.11 o -4 1 3 980.63 1042.65 57.79 o -3 1 3 20.36 24.21 3.42 o -2 1 3 0.44 6.22 2.50 o -1 1 3 1627.30 1540.40 28.55 o 0 1 3 1461.42 1452.50 22.15 o 1 1 3 334.76 400.75 13.13 o 2 1 3 329.36 348.06 11.35 o 3 1 3 2833.75 2797.85 46.48 o 4 1 3 13.11 11.90 4.31 o 5 1 3 143.86 161.18 19.14 o 6 1 3 478.06 518.97 39.91 o -5 2 3 388.64 387.73 34.91 o -4 2 3 244.99 206.22 52.25 o -3 2 3 158.35 168.78 11.02 o -2 2 3 1244.14 1276.81 37.01 o -1 2 3 827.38 800.97 25.34 o 0 2 3 3.55 3.59 1.24 o 1 2 3 124.91 153.26 6.53 o 2 2 3 2559.84 2530.78 39.80 o 3 2 3 433.07 456.89 16.97 o 4 2 3 102.28 89.27 10.10 o 5 2 3 679.09 700.85 32.86 o 6 2 3 186.36 182.72 21.05 o -4 3 3 14.67 11.70 16.33 o -3 3 3 294.49 300.62 19.56 o -2 3 3 205.36 210.95 15.34 o -1 3 3 102.62 92.93 7.88 o 0 3 3 95.08 116.07 11.84 o 1 3 3 3569.31 3434.75 80.76 o 2 3 3 1259.79 1250.71 19.83 o 3 3 3 1493.40 1535.21 31.29 o 4 3 3 925.64 914.26 27.16 o 5 3 3 767.23 786.18 39.27 o 6 3 3 82.07 89.33 12.88 o -4 4 3 392.62 263.52 40.58 o -3 4 3 208.43 199.64 15.30 o -2 4 3 1.40 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