#------------------------------------------------------------------------------ #$Date: 2022-07-06 23:17:07 +0300 (Wed, 06 Jul 2022) $ #$Revision: 276684 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022631.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_2022631 _cell_angle_alpha 102.154 _cell_angle_beta 106.989 _cell_angle_gamma 93.466 _cell_length_a 8.8645 _cell_length_b 9.9560 _cell_length_c 11.4730 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hb7628IIsup3.hkl _cod_data_source_block II _shelx_title ' 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.45 _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 18.05 25.71 1.74 o 2 0 0 1737.09 1639.21 16.91 o 3 0 0 1733.47 1728.37 23.37 o 4 0 0 536.97 526.41 11.12 o 5 0 0 95.49 105.28 10.57 o 6 0 0 342.76 329.44 7.06 o 7 0 0 225.52 225.93 6.80 o 8 0 0 346.34 302.62 13.40 o 9 0 0 1040.76 1152.04 45.63 o 10 0 0 1.53 2.36 2.20 o -11 1 0 405.22 434.54 35.49 o -10 1 0 45.55 41.96 3.71 o -9 1 0 3.42 10.32 1.96 o -8 1 0 231.49 215.26 14.10 o -7 1 0 945.13 973.89 18.13 o -6 1 0 417.28 439.85 13.00 o -5 1 0 311.25 308.68 11.26 o -4 1 0 22.27 11.44 1.26 o -3 1 0 932.05 872.59 17.20 o -2 1 0 398.54 392.05 8.10 o -1 1 0 549.74 550.83 5.26 o 1 1 0 1465.39 1562.16 20.55 o 2 1 0 1585.93 1667.92 22.39 o 3 1 0 221.61 246.13 9.12 o 4 1 0 3892.22 4018.18 53.02 o 5 1 0 901.67 871.07 29.15 o 6 1 0 679.59 696.68 19.31 o 7 1 0 37.50 38.25 2.64 o 8 1 0 2831.94 2996.82 175.90 o 9 1 0 18.19 27.38 2.55 o 10 1 0 180.67 169.87 16.75 o -11 2 0 660.59 689.87 60.49 o -10 2 0 167.42 161.21 8.35 o -9 2 0 17.48 16.45 2.73 o -8 2 0 358.16 311.58 17.38 o -7 2 0 1007.61 997.24 17.86 o -6 2 0 2150.00 2096.80 40.12 o -5 2 0 107.37 121.13 11.31 o -4 2 0 1864.26 1894.87 26.77 o -3 2 0 144.48 151.19 4.88 o -2 2 0 6342.53 6357.75 57.85 o -1 2 0 1977.60 1903.84 16.36 o 0 2 0 82.84 65.49 1.33 o 1 2 0 2115.23 2086.28 19.68 o 2 2 0 1239.53 1427.03 19.82 o 3 2 0 1987.58 2064.47 28.17 o 4 2 0 4220.25 4230.18 75.91 o 5 2 0 5.68 5.33 1.02 o 6 2 0 194.34 170.14 9.31 o 7 2 0 266.30 272.79 11.50 o 8 2 0 616.50 639.34 25.78 o 9 2 0 46.76 56.13 5.92 o 10 2 0 131.58 137.81 7.11 o -10 3 0 341.89 348.46 31.57 o -9 3 0 72.10 67.00 5.22 o -8 3 0 492.88 511.27 28.66 o -7 3 0 760.02 767.41 39.62 o -6 3 0 420.61 400.15 8.75 o -5 3 0 1593.11 1508.78 20.71 o -4 3 0 1004.34 1017.94 14.31 o -3 3 0 1940.18 1954.88 49.10 o -2 3 0 1854.11 1772.52 17.01 o -1 3 0 8113.13 7067.12 406.34 o 0 3 0 479.38 521.41 11.32 o 1 3 0 84.48 88.52 4.35 o 3 3 0 2748.87 3163.59 42.45 o 4 3 0 3833.21 3973.93 71.69 o 5 3 0 71.19 71.14 3.40 o 6 3 0 1331.01 1330.99 22.87 o 7 3 0 153.07 158.88 9.22 o 8 3 0 240.79 231.36 10.53 o 9 3 0 3.45 4.36 0.93 o 10 3 0 143.78 150.91 10.29 o -10 4 0 276.01 274.92 12.50 o -9 4 0 1176.74 1126.52 30.73 o -8 4 0 516.18 498.84 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23.13 2.11 o -10 6 0 49.59 42.10 4.10 o -9 6 0 669.11 654.73 21.22 o -8 6 0 559.01 565.85 19.30 o -7 6 0 3.19 1.32 1.18 o -6 6 0 1282.45 1283.79 29.17 o -5 6 0 17.71 19.21 2.71 o -4 6 0 1183.93 1160.88 17.34 o -3 6 0 369.41 313.86 6.59 o -2 6 0 441.16 410.13 10.07 o -1 6 0 2786.59 2794.95 61.11 o 0 6 0 911.86 767.29 15.59 o 1 6 0 2734.01 2928.77 82.99 o 2 6 0 944.40 895.77 14.19 o 3 6 0 673.41 624.78 10.88 o 4 6 0 1574.99 1556.44 25.62 o 5 6 0 267.54 265.19 14.85 o 6 6 0 1326.96 1240.01 42.28 o 7 6 0 292.99 296.41 18.78 o 8 6 0 505.46 583.90 49.42 o -9 7 0 55.50 49.87 6.20 o -8 7 0 328.43 299.34 14.70 o -7 7 0 605.70 614.31 15.13 o -6 7 0 3254.44 3426.76 58.01 o -5 7 0 278.62 279.73 9.94 o -4 7 0 319.71 325.14 23.20 o -3 7 0 1651.70 1697.07 24.91 o -2 7 0 121.52 131.45 4.67 o -1 7 0 1321.35 1319.54 29.13 o 0 7 0 1264.32 1208.89 17.60 o 1 7 0 2280.16 2313.02 53.40 o 2 7 0 127.50 141.90 16.79 o 3 7 0 607.59 567.87 24.63 o 4 7 0 237.63 226.95 14.92 o 5 7 0 276.96 245.35 16.88 o 6 7 0 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7.84 1.45 o -5 10 0 383.12 361.46 16.48 o -4 10 0 1167.44 1090.31 30.14 o -3 10 0 1.57 2.35 0.99 o -2 10 0 2716.71 2775.51 57.40 o -1 10 0 12.50 15.36 1.84 o 0 10 0 253.24 256.02 15.76 o 1 10 0 1142.30 1270.57 48.94 o 2 10 0 220.14 230.56 19.13 o 3 10 0 19.63 20.18 2.62 o 4 10 0 31.22 38.14 4.68 o 5 10 0 219.59 196.51 14.39 o -6 11 0 250.60 229.33 17.36 o -5 11 0 225.92 188.60 11.66 o -4 11 0 754.17 795.40 25.09 o -3 11 0 165.61 155.26 8.47 o -2 11 0 856.58 875.57 14.43 o -1 11 0 90.47 84.41 7.91 o 0 11 0 97.54 104.46 10.06 o 1 11 0 53.33 63.69 7.46 o 2 11 0 400.14 447.35 42.61 o 3 11 0 28.85 26.09 3.01 o 4 11 0 245.39 253.00 25.84 o -4 12 0 216.42 200.93 8.83 o -3 12 0 17.04 15.25 1.72 o -2 12 0 179.33 152.55 17.15 o -1 12 0 2.94 3.38 1.75 o 0 12 0 1057.66 962.46 62.58 o 1 12 0 72.17 66.06 6.01 o 2 12 0 275.29 339.56 28.56 o -2 -12 1 490.04 474.63 42.12 o -1 -12 1 1060.06 1020.95 43.90 o 0 -12 1 79.55 73.06 6.62 o 1 -12 1 95.14 91.06 11.92 o 2 -12 1 111.31 111.11 7.66 o 3 -12 1 12.05 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306.08 277.67 9.94 o 3 -9 1 895.82 981.08 68.17 o 4 -9 1 0.63 2.03 1.03 o 5 -9 1 129.09 125.90 14.83 o 6 -9 1 168.41 176.02 10.57 o 7 -9 1 41.43 41.30 3.53 o 8 -9 1 24.94 22.11 2.78 o -7 -8 1 41.18 36.52 4.30 o -6 -8 1 62.52 55.93 10.96 o -5 -8 1 26.14 23.67 2.57 o -4 -8 1 19.90 19.63 3.16 o -3 -8 1 1777.75 1800.24 45.18 o -2 -8 1 615.36 595.82 22.25 o -1 -8 1 1614.98 1692.83 20.64 o 0 -8 1 0.45 2.82 1.92 o 1 -8 1 957.18 988.01 16.75 o 2 -8 1 132.47 132.71 11.37 o 3 -8 1 1104.63 1167.14 26.25 o 4 -8 1 0.61 1.11 1.16 o 5 -8 1 945.88 942.62 17.82 o 6 -8 1 515.81 553.84 21.90 o 7 -8 1 85.74 79.20 7.47 o 8 -8 1 288.41 259.55 10.37 o 9 -8 1 85.10 71.92 3.11 o -8 -7 1 33.14 33.64 4.03 o -7 -7 1 131.41 140.14 8.03 o -6 -7 1 17.97 18.56 2.40 o -5 -7 1 1110.20 1017.89 27.33 o -4 -7 1 1255.53 1156.62 37.63 o -3 -7 1 375.88 390.66 13.00 o -2 -7 1 179.70 171.93 6.76 o -1 -7 1 601.63 577.23 18.27 o 0 -7 1 1079.50 1019.38 19.14 o 1 -7 1 826.53 819.04 13.72 o 2 -7 1 1026.68 1011.74 21.78 o 3 -7 1 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2064.90 2071.32 19.36 o 2 0 1 412.89 478.24 9.63 o 3 0 1 96.72 80.43 3.43 o 4 0 1 1869.19 1998.27 27.73 o 5 0 1 356.51 313.40 12.35 o 6 0 1 3436.82 3485.59 66.04 o 7 0 1 6.38 9.76 1.65 o 8 0 1 651.98 691.22 16.96 o 9 0 1 75.59 76.17 7.59 o 10 0 1 299.05 312.30 25.95 o -11 1 1 13.71 11.55 3.64 o -10 1 1 70.88 64.99 5.53 o -9 1 1 6.24 1.33 2.28 o -8 1 1 3.85 -1.42 2.01 o -7 1 1 235.81 225.69 13.74 o -6 1 1 20.55 14.73 1.65 o -5 1 1 9162.81 8852.81 279.59 o -4 1 1 1196.16 1234.94 24.29 o -3 1 1 772.64 706.36 14.63 o 0 1 1 410.07 397.80 5.53 o 1 1 1 6080.44 6021.32 77.27 o 2 1 1 22.82 36.40 4.04 o 3 1 1 12.51 12.63 1.63 o 4 1 1 11.87 6.44 0.96 o 5 1 1 1145.27 1178.50 22.71 o 6 1 1 21.35 14.44 2.32 o 7 1 1 1458.35 1481.46 48.19 o 8 1 1 332.21 310.05 19.41 o 9 1 1 283.25 293.66 13.29 o 10 1 1 192.87 211.54 12.50 o -11 2 1 14.63 9.80 2.46 o -10 2 1 3.33 8.62 3.34 o -9 2 1 224.10 219.78 13.78 o -8 2 1 411.45 407.55 23.83 o -7 2 1 1607.43 1629.27 26.90 o -6 2 1 121.51 104.95 5.03 o -5 2 1 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18.32 o -1 -4 14 78.16 60.10 6.60 o 0 -4 14 305.80 323.37 28.16 o -6 -3 14 274.20 277.37 22.55 o -5 -3 14 415.04 457.40 39.08 o -4 -3 14 387.04 397.64 34.56 o -3 -3 14 10.83 13.54 2.99 o -2 -3 14 63.17 63.21 8.72 o -1 -3 14 205.54 229.55 10.73 o 0 -3 14 9.53 5.13 2.84 o -6 -2 14 6.25 6.36 2.00 o -5 -2 14 168.20 169.52 11.87 o -4 -2 14 424.09 397.62 24.87 o -3 -2 14 49.84 48.46 4.25 o -2 -2 14 146.06 137.70 9.63 o -1 -2 14 5.59 4.54 2.11 o 0 -2 14 897.69 912.85 32.31 o -6 -1 14 149.61 138.77 9.60 o -5 -1 14 0.01 2.28 1.68 o -4 -1 14 119.67 130.02 13.40 o -3 -1 14 1.39 4.44 1.47 o -2 -1 14 118.08 99.00 13.01 o -1 -1 14 249.09 258.89 12.51 o 0 -1 14 813.41 802.29 20.00 o -5 0 14 569.33 456.66 16.35 o -4 0 14 612.16 587.39 20.81 o -3 0 14 6.68 5.08 2.03 o -2 0 14 194.22 181.78 7.04 o -1 0 14 279.81 299.19 11.84 o -3 1 14 4.96 4.99 0.71 o -2 1 14 331.95 311.49 10.63 o