#------------------------------------------------------------------------------ #$Date: 2020-12-05 07:25:49 +0200 (Sat, 05 Dec 2020) $ #$Revision: 259552 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022286.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_2022286 _cell_angle_alpha 84.408 _cell_angle_beta 89.142 _cell_angle_gamma 65.933 _cell_length_a 6.2410 _cell_length_b 7.2420 _cell_length_c 16.7090 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.7336 _cod_data_source_file wp30117sup4.hkl _cod_data_source_block 7 _shelx_title ' g70_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.66 _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 11.44 17.59 0.99 o 2 0 0 1.11 2.99 0.55 o 3 0 0 1007.71 892.77 15.01 o 4 0 0 1964.39 2137.56 116.43 o 5 0 0 847.32 857.41 3.05 o 6 0 0 700.27 706.42 2.61 o 7 0 0 6.19 8.76 0.78 o -7 1 0 38.19 42.53 1.17 o -6 1 0 753.14 759.56 9.03 o -5 1 0 2129.41 2276.85 18.78 o -4 1 0 642.80 654.78 3.78 o -3 1 0 2.52 4.31 0.83 o -2 1 0 309.55 317.32 3.52 o -1 1 0 4288.19 4449.62 87.53 o 0 1 0 389.21 416.20 4.18 o 2 1 0 4231.48 4424.15 62.18 o 3 1 0 84.22 87.48 1.98 o 4 1 0 423.33 396.15 7.08 o 5 1 0 2729.58 2741.93 44.89 o 6 1 0 517.29 544.03 15.52 o 7 1 0 327.79 325.62 7.37 o 8 1 0 43.59 48.98 1.51 o -6 2 0 4.38 7.27 0.88 o -5 2 0 346.67 357.07 1.72 o -4 2 0 3935.62 3852.59 119.87 o -3 2 0 1028.55 1066.63 7.33 o -2 2 0 60.90 73.38 2.25 o -1 2 0 4051.98 4490.27 99.01 o 0 2 0 2696.02 2658.89 106.46 o 2 2 0 1041.24 1008.35 4.27 o 3 2 0 25.24 35.78 1.54 o 4 2 0 2431.99 2425.29 6.10 o 5 2 0 2040.37 1922.46 40.74 o 6 2 0 723.06 726.39 4.21 o 7 2 0 31.45 33.29 1.01 o 8 2 0 28.70 26.38 1.02 o -6 3 0 324.72 331.30 23.26 o -5 3 0 492.96 501.53 16.58 o -4 3 0 936.34 939.75 47.78 o -3 3 0 422.44 441.92 28.69 o -2 3 0 19.23 31.74 1.39 o -1 3 0 471.66 454.37 8.43 o 0 3 0 4635.51 5324.28 105.06 o 1 3 0 3705.98 3981.15 113.09 o 2 3 0 1449.16 1418.26 11.94 o 3 3 0 66.38 49.07 1.67 o 4 3 0 3.80 8.49 1.87 o 5 3 0 754.55 721.13 18.35 o 6 3 0 1679.15 1653.00 18.53 o 7 3 0 656.46 651.06 2.57 o 8 3 0 61.00 60.67 3.82 o -5 4 0 408.25 428.21 14.71 o -4 4 0 402.69 400.11 1.91 o -3 4 0 1077.56 1085.12 31.28 o -2 4 0 391.47 376.40 7.07 o -1 4 0 403.29 390.95 20.59 o 0 4 0 2689.21 2684.83 35.50 o 1 4 0 6475.67 6394.47 29.63 o 2 4 0 3825.69 3921.91 8.57 o 3 4 0 80.64 93.50 1.69 o 4 4 0 413.03 389.63 2.20 o 5 4 0 1280.21 1259.26 39.34 o 6 4 0 660.73 647.66 8.31 o 7 4 0 253.11 239.33 2.38 o 8 4 0 1.38 1.92 0.81 o -4 5 0 372.01 384.01 9.49 o -3 5 0 637.60 650.64 31.30 o -2 5 0 4.17 8.53 0.97 o -1 5 0 233.54 213.06 7.26 o 0 5 0 654.90 659.02 12.96 o 1 5 0 1477.40 1394.34 17.39 o 2 5 0 846.49 772.35 11.64 o 3 5 0 1528.92 1518.29 20.62 o 4 5 0 100.61 116.88 1.22 o 5 5 0 239.98 236.40 6.67 o 6 5 0 600.43 591.88 10.90 o 7 5 0 532.45 534.77 2.51 o 8 5 0 257.75 235.06 9.30 o -4 6 0 263.44 244.26 2.44 o -3 6 0 355.33 339.54 21.96 o -2 6 0 407.02 436.97 2.09 o -1 6 0 69.14 66.63 1.46 o 0 6 0 443.88 408.51 7.56 o 1 6 0 1591.55 1683.28 9.15 o 2 6 0 2207.51 2159.96 20.92 o 3 6 0 388.92 366.61 4.36 o 4 6 0 125.73 133.79 1.61 o 5 6 0 604.24 632.00 5.77 o 6 6 0 724.98 717.58 4.12 o 7 6 0 67.00 68.24 1.33 o 8 6 0 2.30 1.66 1.18 o -2 7 0 62.75 68.80 1.44 o -1 7 0 11.76 17.21 1.12 o 0 7 0 390.08 332.44 3.86 o 1 7 0 479.66 506.76 6.66 o 2 7 0 452.96 472.38 6.66 o 3 7 0 267.83 273.80 4.47 o 4 7 0 138.81 128.78 1.53 o 5 7 0 7.10 8.94 1.22 o 6 7 0 392.65 407.92 2.44 o 7 7 0 371.77 367.53 2.37 o -1 8 0 48.98 55.80 1.81 o 0 8 0 130.73 130.40 2.17 o 1 8 0 420.15 465.23 2.83 o 2 8 0 773.70 818.79 4.07 o 3 8 0 295.84 301.36 3.36 o 4 8 0 4.39 9.88 1.50 o 5 8 0 108.13 118.25 1.73 o 6 8 0 148.12 156.85 2.84 o 7 8 0 146.66 132.36 6.07 o 1 9 0 106.08 88.08 3.78 o 2 9 0 257.35 265.73 11.38 o 3 9 0 78.48 111.02 4.08 o 4 9 0 166.15 167.08 1.64 o 5 9 0 16.33 16.68 1.18 o 6 9 0 35.36 31.10 1.30 o -6 -9 1 26.21 24.40 1.85 o -5 -9 1 270.08 277.89 1.98 o -4 -9 1 84.36 96.55 1.56 o -3 -9 1 1.85 0.84 0.96 o -2 -9 1 13.48 20.60 1.21 o -1 -9 1 309.57 300.72 28.22 o -7 -8 1 12.12 14.18 1.02 o -6 -8 1 514.30 498.52 7.19 o -5 -8 1 290.69 294.19 8.27 o -4 -8 1 166.90 168.40 1.75 o -3 -8 1 26.88 30.68 1.09 o -2 -8 1 192.08 195.38 11.19 o -1 -8 1 205.91 221.52 6.64 o 0 -8 1 233.22 220.97 4.20 o 1 -8 1 145.12 124.74 2.02 o -7 -7 1 36.53 29.50 4.65 o -6 -7 1 87.30 92.37 5.09 o -5 -7 1 490.38 521.14 11.13 o -4 -7 1 369.86 362.90 7.02 o -3 -7 1 187.86 189.14 2.63 o -2 -7 1 34.30 42.95 1.59 o -1 -7 1 745.68 809.61 3.80 o 0 -7 1 610.28 548.90 4.85 o 1 -7 1 589.03 571.60 3.29 o 2 -7 1 27.02 27.16 1.72 o -8 -6 1 152.13 146.02 1.90 o -7 -6 1 233.74 213.96 2.86 o -6 -6 1 404.38 380.92 5.40 o -5 -6 1 1178.29 1197.96 12.86 o -4 -6 1 762.04 743.45 7.95 o -3 -6 1 61.86 68.28 1.64 o -2 -6 1 387.45 357.45 2.50 o -1 -6 1 793.58 782.94 25.79 o 0 -6 1 1046.76 1132.33 8.01 o 1 -6 1 216.67 201.94 2.86 o 2 -6 1 143.65 118.02 2.61 o 3 -6 1 7.61 12.90 1.52 o -8 -5 1 4.98 3.59 1.31 o -7 -5 1 1.44 1.27 0.95 o -6 -5 1 76.97 64.77 1.26 o -5 -5 1 660.07 629.79 3.14 o -4 -5 1 925.80 867.34 10.85 o -3 -5 1 1189.71 1097.70 65.25 o -2 -5 1 116.20 134.36 1.91 o -1 -5 1 815.71 831.15 6.23 o 0 -5 1 3439.22 3366.80 102.90 o 1 -5 1 1467.24 1382.77 18.15 o 2 -5 1 407.98 383.51 3.81 o 3 -5 1 0.13 1.31 0.94 o 4 -5 1 404.30 415.32 9.87 o -8 -4 1 222.58 238.08 1.94 o -7 -4 1 25.45 26.07 2.06 o -6 -4 1 1396.77 1350.07 7.27 o -5 -4 1 1894.43 1858.69 70.06 o -4 -4 1 1965.89 1907.45 5.07 o -3 -4 1 520.86 522.87 6.46 o -2 -4 1 524.74 545.38 29.80 o -1 -4 1 844.29 869.13 5.68 o 0 -4 1 1266.24 1173.16 6.96 o 1 -4 1 2327.52 2294.71 24.12 o 2 -4 1 389.43 358.78 1.94 o 3 -4 1 161.21 162.32 1.89 o 4 -4 1 239.10 247.52 5.36 o 5 -4 1 173.84 176.45 3.87 o -8 -3 1 31.13 34.43 1.03 o -7 -3 1 0.17 -0.08 0.81 o -6 -3 1 2.71 3.82 0.72 o -5 -3 1 557.83 506.89 6.48 o -4 -3 1 4663.66 4921.31 22.14 o -3 -3 1 737.17 602.82 2.94 o -2 -3 1 1440.99 1385.95 7.96 o -1 -3 1 20.43 14.79 2.17 o 1 -3 1 4689.17 4566.45 23.58 o 2 -3 1 2928.99 2874.43 156.32 o 3 -3 1 5.33 5.56 0.87 o 4 -3 1 39.28 39.30 1.30 o 5 -3 1 657.63 649.10 7.28 o 6 -3 1 543.97 521.47 5.69 o -8 -2 1 244.66 220.97 4.35 o -7 -2 1 79.43 86.61 1.22 o -6 -2 1 350.35 358.79 10.59 o -5 -2 1 2243.60 2113.81 12.83 o -4 -2 1 2731.38 2600.59 4.90 o -3 -2 1 3013.95 3008.94 68.89 o -2 -2 1 126.83 138.52 1.43 o -1 -2 1 3151.17 3096.72 242.46 o 0 -2 1 1988.64 2164.78 25.42 o 1 -2 1 5634.86 6085.91 411.27 o 2 -2 1 937.48 907.81 11.36 o 3 -2 1 255.44 246.81 10.14 o 4 -2 1 191.42 210.53 2.27 o 5 -2 1 963.01 979.71 8.55 o 6 -2 1 125.63 124.93 4.51 o -8 -1 1 133.57 119.00 3.87 o -7 -1 1 0.33 1.14 0.76 o -6 -1 1 17.32 18.45 0.63 o -5 -1 1 96.48 96.91 0.98 o -4 -1 1 2186.69 1965.55 105.16 o -3 -1 1 5855.90 6238.45 44.35 o -2 -1 1 2142.21 2115.01 54.93 o -1 -1 1 292.17 295.07 3.09 o 0 -1 1 1789.05 2292.55 57.59 o 3 -1 1 1647.12 1745.12 19.57 o 4 -1 1 506.73 523.71 9.02 o 5 -1 1 267.82 251.68 8.02 o 6 -1 1 1536.84 1540.13 21.84 o 7 -1 1 98.44 97.20 1.38 o -7 0 1 149.31 141.52 5.60 o -6 0 1 8.53 10.87 1.00 o -5 0 1 1726.65 1748.48 3.99 o -4 0 1 2717.74 2687.51 9.79 o -3 0 1 4042.61 3643.22 45.81 o -2 0 1 219.50 200.18 4.88 o -1 0 1 256.62 263.73 2.12 o 2 0 1 3388.86 3301.24 103.49 o 3 0 1 788.29 720.42 4.82 o 4 0 1 1.47 2.60 0.92 o 5 0 1 1.32 2.87 0.61 o 6 0 1 313.99 316.06 3.82 o 7 0 1 688.23 644.10 10.91 o -7 1 1 196.47 192.99 1.34 o -6 1 1 8.59 9.24 0.90 o -5 1 1 330.38 330.62 5.31 o -4 1 1 1016.28 976.73 3.18 o -3 1 1 3291.29 3156.07 17.17 o -2 1 1 3411.32 3589.61 127.50 o -1 1 1 266.63 279.20 4.42 o 0 1 1 14.03 23.76 1.56 o 1 1 1 7444.87 8639.19 223.35 o 3 1 1 2485.64 2488.34 48.30 o 4 1 1 74.35 75.29 1.17 o 5 1 1 1351.52 1361.70 17.21 o 6 1 1 728.16 676.76 7.10 o 7 1 1 535.15 510.64 2.19 o 8 1 1 25.37 24.08 1.16 o -6 2 1 0.55 1.17 0.69 o -5 2 1 39.51 39.33 1.33 o -4 2 1 2276.91 2486.53 4.94 o -3 2 1 3206.42 3235.60 110.43 o -2 2 1 2716.50 2827.76 192.71 o -1 2 1 59.47 67.85 1.24 o 1 2 1 71.00 109.19 6.51 o 2 2 1 685.59 635.30 17.07 o 3 2 1 4427.71 4394.56 49.61 o 4 2 1 531.19 512.07 18.18 o 5 2 1 33.00 33.14 1.64 o 6 2 1 737.53 725.64 25.25 o 7 2 1 430.10 439.10 1.72 o 8 2 1 219.96 218.19 3.08 o -6 3 1 65.51 68.99 6.01 o -5 3 1 284.06 294.30 6.35 o -4 3 1 2.56 5.29 1.21 o -3 3 1 1885.65 1971.79 185.61 o -2 3 1 3683.63 3827.72 7.85 o -1 3 1 1104.54 1100.97 34.27 o 0 3 1 18.72 26.01 5.09 o 1 3 1 5503.41 5440.03 43.47 o 2 3 1 6778.85 7014.52 83.58 o 3 3 1 4349.24 4321.79 118.36 o 4 3 1 369.43 337.89 6.15 o 5 3 1 338.35 318.22 3.51 o 6 3 1 436.24 445.69 5.27 o 7 3 1 574.17 565.98 3.68 o 8 3 1 432.98 455.25 3.79 o -5 4 1 0.60 2.69 1.06 o -4 4 1 1578.62 1582.65 68.77 o -3 4 1 977.12 980.62 9.35 o -2 4 1 557.16 537.58 14.71 o -1 4 1 919.17 891.98 4.16 o 0 4 1 39.84 36.06 1.30 o 1 4 1 1444.04 1458.77 20.17 o 2 4 1 3539.56 3632.61 24.44 o 3 4 1 1859.33 1788.18 13.66 o 4 4 1 245.51 218.69 3.67 o 5 4 1 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o 4 7 1 484.12 462.39 2.22 o 5 7 1 156.93 157.79 4.94 o 6 7 1 80.59 89.44 1.75 o 7 7 1 272.00 306.35 2.17 o -1 8 1 92.59 84.94 2.17 o 1 8 1 16.67 13.86 1.26 o 2 8 1 242.62 247.60 1.75 o 3 8 1 448.21 456.76 11.84 o 4 8 1 175.30 178.61 1.37 o 5 8 1 83.95 75.32 1.83 o 6 8 1 3.02 1.41 1.39 o 7 8 1 6.05 6.28 1.92 o 0 9 1 39.20 54.37 2.69 o 1 9 1 16.63 19.71 1.60 o 2 9 1 79.20 81.76 1.79 o 3 9 1 287.47 301.21 14.84 o 4 9 1 430.76 443.34 13.64 o 5 9 1 169.44 170.81 6.76 o 6 9 1 38.95 40.13 1.24 o -6 -9 2 87.63 69.93 2.65 o -5 -9 2 190.41 174.21 1.92 o -4 -9 2 224.00 231.65 2.61 o -3 -9 2 230.98 256.04 2.15 o -2 -9 2 13.16 17.14 1.10 o -1 -9 2 2.92 6.40 1.14 o -7 -8 2 6.64 9.20 1.08 o -6 -8 2 2.18 3.29 0.84 o -5 -8 2 117.37 118.83 3.38 o -4 -8 2 250.48 244.76 8.93 o -3 -8 2 497.77 457.15 3.26 o -2 -8 2 18.15 19.57 2.15 o -1 -8 2 1.64 2.40 1.03 o 0 -8 2 138.82 127.78 1.72 o 1 -8 2 200.50 179.46 2.27 o -7 -7 2 136.63 153.69 1.48 o -6 -7 2 38.58 34.14 1.04 o -5 -7 2 237.86 228.94 1.40 o -4 -7 2 1066.28 1028.58 14.84 o -3 -7 2 452.21 490.60 4.46 o -2 -7 2 535.49 496.02 6.81 o -1 -7 2 195.90 263.59 2.69 o 0 -7 2 364.02 351.22 5.44 o 1 -7 2 256.22 261.19 2.23 o 2 -7 2 202.86 200.93 1.85 o -8 -6 2 89.79 95.17 1.86 o -7 -6 2 87.45 100.37 2.48 o -6 -6 2 57.33 48.56 1.18 o -5 -6 2 92.53 91.29 3.16 o -4 -6 2 424.67 408.53 3.71 o -3 -6 2 687.82 685.72 10.51 o -2 -6 2 882.17 888.82 15.80 o -1 -6 2 174.48 163.05 2.29 o 0 -6 2 90.15 108.07 7.87 o 1 -6 2 1220.10 1167.71 20.81 o 2 -6 2 653.00 620.71 2.47 o 3 -6 2 211.78 213.98 3.60 o -8 -5 2 235.10 226.92 2.93 o -7 -5 2 318.64 359.14 10.05 o -6 -5 2 297.77 316.80 7.34 o -5 -5 2 795.86 730.54 3.44 o -4 -5 2 1608.93 1463.94 73.48 o -3 -5 2 2468.17 2330.73 23.08 o -2 -5 2 904.51 864.21 9.53 o -1 -5 2 7.23 9.40 0.92 o 0 -5 2 282.26 270.50 8.61 o 1 -5 2 1598.26 1662.48 31.51 o 2 -5 2 593.15 578.72 7.35 o 3 -5 2 263.22 263.93 1.72 o 4 -5 2 21.55 9.25 4.86 o -8 -4 2 228.80 242.39 1.95 o -7 -4 2 36.34 44.79 3.16 o -6 -4 2 14.12 18.31 0.94 o -5 -4 2 36.15 27.43 2.29 o -4 -4 2 616.53 569.43 5.68 o -3 -4 2 2127.05 2115.37 113.34 o -2 -4 2 1994.54 1856.69 36.85 o -1 -4 2 387.18 367.84 8.02 o 0 -4 2 4.19 8.46 1.00 o 1 -4 2 411.65 364.11 9.34 o 2 -4 2 2890.52 2877.07 16.30 o 3 -4 2 1373.36 1447.88 58.92 o 4 -4 2 237.43 250.02 1.62 o 5 -4 2 61.20 63.31 3.95 o -8 -3 2 264.69 259.45 2.66 o -7 -3 2 650.00 648.66 9.91 o -6 -3 2 541.90 551.74 5.25 o -5 -3 2 48.94 48.70 0.82 o -4 -3 2 1801.55 1594.43 73.04 o -3 -3 2 7343.58 7399.22 116.24 o -2 -3 2 3515.27 3503.60 10.29 o -1 -3 2 883.58 886.81 4.21 o 0 -3 2 2002.39 2216.70 24.54 o 1 -3 2 1300.56 1178.24 7.04 o 2 -3 2 1459.60 1357.65 47.96 o 3 -3 2 1019.05 1034.46 8.62 o 4 -3 2 84.11 90.56 1.24 o 5 -3 2 55.04 53.13 0.92 o 6 -3 2 51.54 40.43 1.24 o -8 -2 2 214.79 212.27 4.76 o -7 -2 2 449.03 454.47 2.88 o -6 -2 2 2.44 2.09 0.72 o -5 -2 2 17.20 20.57 0.82 o -4 -2 2 245.02 228.95 2.57 o -3 -2 2 1155.86 1062.70 5.78 o -2 -2 2 4836.92 4989.85 16.23 o -1 -2 2 6855.59 7168.68 17.48 o 0 -2 2 749.34 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