#------------------------------------------------------------------------------ #$Date: 2021-01-19 07:17:06 +0200 (Tue, 19 Jan 2021) $ #$Revision: 261053 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022317.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_2022317 _cell_angle_alpha 90.000 _cell_angle_beta 98.994 _cell_angle_gamma 90.000 _cell_length_a 7.2639 _cell_length_b 24.6554 _cell_length_c 9.4710 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.7992 _cod_data_source_file jx30603sup4.hkl _cod_data_source_block 3 _shelx_title ' (3) in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.77 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 8611.38 9666.57 125.98 o 2 0 0 1483.14 1690.29 36.62 o 3 0 0 6.21 9.89 7.72 o 4 0 0 276.92 388.31 23.97 o 5 0 0 5774.51 5776.03 113.56 o 6 0 0 78.37 52.18 21.83 o 7 0 0 38.37 -6.73 40.20 o 8 0 0 81.19 147.05 34.77 o 1 1 0 1732.72 1575.02 21.59 o 2 1 0 3683.65 3858.88 45.82 o 3 1 0 2504.70 2369.70 44.88 o 4 1 0 1522.44 1433.04 49.55 o 5 1 0 455.51 455.99 27.43 o 6 1 0 475.54 457.85 24.47 o 7 1 0 390.85 361.66 27.34 o 8 1 0 86.81 106.43 39.81 o 0 2 0 15.28 -3.09 3.09 o 1 2 0 508.95 491.48 10.92 o 2 2 0 140.95 169.13 9.25 o 3 2 0 1272.82 1233.04 25.13 o 4 2 0 27.60 21.92 8.07 o 5 2 0 0.04 4.10 7.97 o 6 2 0 192.52 199.72 17.70 o 7 2 0 291.63 326.31 28.73 o 8 2 0 3.04 -17.62 17.62 o 1 3 0 312.09 392.02 11.79 o 2 3 0 10328.46 10181.86 100.59 o 3 3 0 28.07 6.37 5.02 o 4 3 0 5.67 0.69 5.61 o 5 3 0 68.78 75.72 12.52 o 6 3 0 613.64 541.87 27.32 o 7 3 0 893.42 963.35 57.30 o 8 3 0 1.45 -3.58 19.36 o 0 4 0 27189.41 30170.31 699.46 o 1 4 0 8547.10 8404.23 90.70 o 2 4 0 7251.29 7015.45 73.95 o 3 4 0 3004.26 2797.13 41.13 o 4 4 0 1149.24 1003.25 25.56 o 5 4 0 958.35 1031.33 29.41 o 6 4 0 488.30 447.18 27.15 o 7 4 0 8.70 23.49 16.17 o 8 4 0 0.91 -8.34 16.08 o 1 5 0 20177.63 20915.14 208.55 o 2 5 0 2826.12 2882.42 44.11 o 3 5 0 14006.11 13641.37 136.86 o 4 5 0 1329.07 1316.61 29.39 o 5 5 0 153.02 130.26 13.22 o 6 5 0 74.79 87.94 15.62 o 7 5 0 16.16 8.34 14.60 o 8 5 0 679.92 716.41 47.24 o 0 6 0 274.70 294.73 19.79 o 1 6 0 6030.22 6239.89 65.45 o 2 6 0 59.41 67.03 6.96 o 3 6 0 1167.48 1329.74 25.59 o 4 6 0 9.79 -1.01 6.51 o 5 6 0 3.31 -7.12 7.68 o 6 6 0 10.21 7.36 11.66 o 7 6 0 159.01 131.94 41.01 o 8 6 0 69.37 59.58 20.81 o 1 7 0 852.41 908.10 17.39 o 2 7 0 918.67 976.77 22.65 o 3 7 0 687.18 686.43 18.68 o 4 7 0 3.17 3.45 6.85 o 5 7 0 509.69 497.93 27.60 o 6 7 0 1405.17 1433.75 53.47 o 7 7 0 108.10 101.19 21.77 o 8 7 0 170.56 176.46 28.53 o 0 8 0 5894.63 6335.52 98.71 o 1 8 0 7238.57 6792.65 74.39 o 2 8 0 6353.50 6105.43 79.07 o 3 8 0 3668.78 3373.03 46.27 o 4 8 0 3089.38 3052.63 47.17 o 5 8 0 3.72 4.03 10.94 o 6 8 0 1071.22 1100.96 48.91 o 7 8 0 227.13 293.73 33.80 o 8 8 0 312.08 366.48 37.58 o 1 9 0 7599.36 8161.23 87.17 o 2 9 0 5182.40 5147.68 70.83 o 3 9 0 5.52 13.96 6.78 o 4 9 0 22.00 19.09 6.41 o 5 9 0 840.55 889.49 43.47 o 6 9 0 701.94 700.15 41.64 o 7 9 0 594.75 573.52 41.75 o 8 9 0 8.11 27.33 18.07 o 0 10 0 206.28 207.82 17.33 o 1 10 0 4486.34 4516.09 56.43 o 2 10 0 1871.74 1936.70 37.91 o 3 10 0 1318.92 1303.48 41.24 o 4 10 0 1657.85 1659.27 37.32 o 5 10 0 111.14 98.94 19.26 o 6 10 0 47.43 59.93 17.02 o 7 10 0 408.33 443.27 53.93 o 8 10 0 1.39 -15.38 16.96 o 1 11 0 805.77 876.80 20.96 o 2 11 0 651.53 693.98 22.50 o 3 11 0 260.70 205.84 20.79 o 4 11 0 202.90 246.47 37.58 o 5 11 0 268.71 265.52 33.92 o 6 11 0 272.35 271.64 29.10 o 7 11 0 77.63 34.07 17.69 o 8 11 0 1151.69 1167.29 61.72 o 0 12 0 5530.56 5308.27 94.39 o 1 12 0 1275.82 1224.70 26.06 o 2 12 0 1259.71 1082.79 29.48 o 3 12 0 1266.30 1282.95 36.61 o 4 12 0 717.57 796.40 38.96 o 5 12 0 4384.30 4402.85 98.29 o 6 12 0 201.50 156.27 24.48 o 7 12 0 13.23 7.68 18.42 o 8 12 0 19.67 40.53 19.86 o 1 13 0 114.49 121.21 10.30 o 2 13 0 1914.66 1843.29 45.37 o 3 13 0 703.15 691.30 33.38 o 4 13 0 67.87 24.84 18.93 o 5 13 0 1.96 11.91 13.09 o 6 13 0 1139.71 1128.52 84.28 o 7 13 0 890.56 1056.35 56.81 o 8 13 0 0.57 -18.74 22.54 o 0 14 0 914.99 895.12 34.61 o 1 14 0 41.39 38.91 7.58 o 2 14 0 52.25 65.90 10.75 o 3 14 0 3.93 3.41 8.65 o 4 14 0 3.42 11.69 10.84 o 5 14 0 636.61 596.34 40.23 o 6 14 0 49.22 50.56 16.82 o 7 14 0 4.38 11.21 16.48 o 1 15 0 337.02 350.17 23.45 o 2 15 0 1232.05 1236.91 56.59 o 3 15 0 0.55 -4.89 9.88 o 4 15 0 816.60 847.06 42.78 o 5 15 0 278.41 203.90 40.23 o 6 15 0 365.23 319.47 33.86 o 7 15 0 467.01 498.34 49.32 o 0 16 0 7094.29 6890.55 124.38 o 1 16 0 2667.02 2578.00 45.86 o 2 16 0 593.99 606.94 27.25 o 3 16 0 259.13 290.44 27.30 o 4 16 0 473.11 471.58 34.78 o 5 16 0 2140.44 2201.28 70.76 o 6 16 0 200.17 101.38 22.19 o 7 16 0 114.50 100.90 23.36 o 1 17 0 1336.53 1353.55 32.88 o 2 17 0 4347.74 4216.86 80.81 o 3 17 0 280.90 280.27 28.02 o 4 17 0 303.07 304.20 30.77 o 5 17 0 139.00 119.05 22.83 o 6 17 0 323.27 213.06 35.20 o 7 17 0 15.02 5.96 17.37 o 0 18 0 14.77 23.15 22.42 o 1 18 0 246.75 266.23 19.17 o 2 18 0 795.92 858.03 33.53 o 3 18 0 605.16 578.61 37.14 o 4 18 0 1.46 -9.55 9.55 o 5 18 0 2.11 5.48 14.40 o 6 18 0 63.56 53.83 19.12 o 7 18 0 166.96 166.54 40.00 o 1 19 0 1697.59 1747.49 47.01 o 2 19 0 100.47 95.08 15.07 o 3 19 0 1.00 -4.92 11.50 o 4 19 0 25.55 20.01 14.57 o 5 19 0 342.77 327.96 35.21 o 6 19 0 410.93 392.99 68.51 o 7 19 0 303.73 281.09 34.49 o 0 20 0 33.77 15.01 13.81 o 1 20 0 1660.21 1680.77 46.78 o 2 20 0 1810.07 1835.63 59.55 o 3 20 0 2142.07 2176.52 67.71 o 4 20 0 1246.72 1255.07 63.09 o 5 20 0 9.74 14.96 15.49 o 6 20 0 246.75 282.54 35.41 o 1 21 0 54.36 94.55 14.81 o 2 21 0 1.50 -1.66 11.26 o 3 21 0 351.82 304.51 45.80 o 4 21 0 10.73 1.07 12.99 o 5 21 0 31.69 47.77 18.12 o 6 21 0 95.36 68.55 23.28 o 0 22 0 50.39 56.42 18.44 o 1 22 0 1026.11 1095.55 44.52 o 2 22 0 205.52 186.81 45.86 o 3 22 0 8.50 17.40 18.54 o 4 22 0 46.06 44.38 16.45 o 5 22 0 562.32 560.05 45.80 o 6 22 0 11.83 52.06 22.04 o 1 23 0 54.58 54.77 14.88 o 2 23 0 11.39 13.48 14.77 o 3 23 0 132.33 139.16 24.95 o 4 23 0 24.17 48.44 19.49 o 5 23 0 276.09 253.09 56.06 o 0 24 0 1226.03 1227.38 83.53 o 1 24 0 540.45 467.27 36.96 o 2 24 0 731.03 781.97 45.82 o 3 24 0 1022.37 1029.98 70.93 o 4 24 0 184.15 129.42 33.63 o 5 24 0 73.96 49.28 22.82 o 1 25 0 588.65 654.84 57.02 o 2 25 0 985.12 901.22 56.79 o 3 25 0 336.92 374.67 36.93 o 4 25 0 8.42 20.33 18.00 o 5 25 0 63.75 85.55 24.05 o 0 26 0 617.70 636.67 60.09 o 1 26 0 238.31 232.41 35.77 o 2 26 0 3.05 1.56 16.23 o 3 26 0 20.18 3.88 14.40 o 4 26 0 21.80 4.81 16.87 o 1 27 0 78.89 57.65 23.03 o 2 27 0 126.06 133.99 23.17 o 3 27 0 95.37 87.76 27.40 o 4 27 0 369.69 442.85 47.61 o 0 28 0 1786.63 2057.06 158.87 o 1 28 0 265.57 274.27 38.57 o 2 28 0 166.31 123.15 29.91 o 3 28 0 75.92 62.32 29.69 o 1 29 0 46.75 41.39 25.07 o 2 29 0 3.40 16.67 23.76 o 3 29 0 104.27 68.66 34.48 o 0 30 0 118.43 234.98 72.60 o 1 30 0 31.87 57.48 34.32 o 2 30 0 50.48 25.89 27.08 o -9 1 1 100.37 145.98 67.14 o -8 1 1 10.63 3.31 16.45 o -7 1 1 1048.56 1098.10 42.54 o -6 1 1 935.67 1059.25 62.47 o -5 1 1 1.37 -1.21 7.48 o -4 1 1 7144.56 6921.66 84.96 o -3 1 1 1800.14 1793.17 31.69 o -2 1 1 4352.38 4445.38 51.60 o -1 1 1 6512.22 6938.90 76.63 o 0 1 1 9462.75 10126.23 250.26 o 1 1 1 7027.31 7165.70 70.20 o 2 1 1 1730.95 1677.58 26.66 o 3 1 1 1107.20 916.36 25.11 o 4 1 1 51.49 73.96 9.37 o 5 1 1 277.59 275.94 17.86 o 6 1 1 588.11 590.01 27.07 o 7 1 1 12.59 3.56 16.18 o 8 1 1 1.20 1.28 22.77 o -9 2 1 97.10 100.65 32.52 o -8 2 1 606.47 618.75 50.45 o -7 2 1 720.61 723.51 39.11 o -6 2 1 2447.98 2512.98 52.37 o -5 2 1 172.70 172.88 15.14 o -4 2 1 757.16 844.67 24.25 o -3 2 1 896.95 938.80 22.26 o -2 2 1 1127.41 1135.52 21.18 o -1 2 1 908.64 1028.52 34.07 o 0 2 1 1230.83 1348.94 18.73 o 1 2 1 5619.41 5519.69 56.32 o 2 2 1 114.61 166.87 8.79 o 3 2 1 3311.52 3112.65 45.03 o 4 2 1 778.89 834.69 35.96 o 5 2 1 2172.80 2175.02 44.09 o 6 2 1 1793.36 1914.38 50.78 o 7 2 1 1318.40 1516.37 63.01 o 8 2 1 439.27 378.99 45.03 o -9 3 1 0.21 5.46 25.35 o -8 3 1 344.15 321.97 34.57 o -7 3 1 335.29 325.09 27.26 o -6 3 1 402.87 409.56 23.59 o -5 3 1 400.04 429.59 22.85 o -4 3 1 108.88 114.87 12.05 o -3 3 1 10679.03 10166.77 107.51 o -2 3 1 11609.10 11190.31 110.06 o -1 3 1 10.50 14.99 3.60 o 0 3 1 1384.82 1558.11 25.79 o 1 3 1 26.51 45.72 7.10 o 2 3 1 10708.80 10441.84 103.92 o 3 3 1 1325.55 1332.00 26.36 o 4 3 1 813.93 867.01 24.25 o 5 3 1 19.17 17.85 8.83 o 6 3 1 108.48 89.50 17.49 o 7 3 1 478.62 439.52 36.07 o 8 3 1 0.25 -5.10 20.28 o -8 4 1 243.09 243.29 30.53 o -7 4 1 749.17 793.57 37.81 o -6 4 1 19.58 5.91 10.94 o -5 4 1 882.71 845.35 30.71 o -4 4 1 83.60 95.27 10.53 o -3 4 1 4120.96 3933.31 53.04 o -2 4 1 196.08 228.63 10.63 o -1 4 1 741.10 728.90 14.82 o 0 4 1 507.53 452.36 10.53 o 1 4 1 11182.93 10818.43 131.22 o 2 4 1 554.72 543.50 14.69 o 3 4 1 1179.92 1010.12 22.08 o 4 4 1 909.28 917.68 32.27 o 5 4 1 1868.54 1863.64 39.88 o 6 4 1 117.49 101.81 15.36 o 7 4 1 183.12 216.76 26.77 o 8 4 1 40.62 44.83 24.81 o -8 5 1 21.16 4.81 16.58 o -7 5 1 27.02 10.86 14.32 o -6 5 1 641.86 691.73 28.64 o -5 5 1 5221.26 5340.70 76.81 o -4 5 1 6022.79 5929.47 76.73 o -3 5 1 883.20 872.51 21.58 o -2 5 1 455.44 376.07 13.04 o -1 5 1 407.59 460.71 13.52 o 0 5 1 3218.16 3366.31 39.55 o 1 5 1 39111.18 38826.64 422.15 o 2 5 1 26.59 32.81 5.31 o 3 5 1 1214.68 1224.27 24.05 o 4 5 1 178.11 171.39 15.42 o 5 5 1 1322.15 1272.99 41.58 o 6 5 1 642.80 582.03 30.54 o 7 5 1 281.14 262.10 29.74 o 8 5 1 189.18 196.41 35.87 o -8 6 1 172.50 188.44 29.07 o -7 6 1 471.23 515.52 38.18 o -6 6 1 260.75 259.86 24.27 o -5 6 1 1740.61 1795.26 45.58 o -4 6 1 1229.70 1164.28 41.55 o -3 6 1 48.76 34.37 6.83 o -2 6 1 26.48 28.57 5.39 o -1 6 1 12336.33 12491.49 120.87 o 0 6 1 6129.47 6433.36 67.91 o 1 6 1 2452.01 2418.57 36.39 o 2 6 1 10589.20 10501.15 138.97 o 3 6 1 3808.74 3850.08 58.90 o 4 6 1 10540.38 9733.69 109.25 o 5 6 1 69.81 62.24 12.36 o 6 6 1 95.07 84.70 19.61 o 7 6 1 1021.03 1028.22 51.35 o 8 6 1 128.67 120.68 25.67 o -8 7 1 64.72 57.88 22.89 o -7 7 1 9.84 21.42 15.61 o -6 7 1 32.98 28.07 14.59 o -5 7 1 4466.62 4505.09 68.49 o -4 7 1 4885.50 4994.30 68.53 o -3 7 1 1402.04 1301.77 27.29 o -2 7 1 10.12 8.77 4.38 o -1 7 1 212.51 263.24 11.25 o 0 7 1 6709.09 6633.17 84.44 o 1 7 1 969.53 915.49 20.94 o 2 7 1 25.31 20.23 7.34 o 3 7 1 1465.89 1469.07 51.72 o 4 7 1 240.23 219.85 12.64 o 5 7 1 596.23 609.53 27.72 o 6 7 1 241.00 202.83 24.87 o 7 7 1 24.26 31.22 16.12 o 8 7 1 340.43 292.73 33.69 o -8 8 1 2.62 -0.86 16.78 o -7 8 1 73.05 78.97 21.70 o -6 8 1 216.74 226.11 42.20 o -5 8 1 7.70 17.97 8.77 o -4 8 1 23.23 25.42 8.46 o -3 8 1 341.43 393.74 16.89 o -2 8 1 841.52 765.04 19.11 o -1 8 1 364.58 375.72 21.49 o 0 8 1 472.08 464.22 14.20 o 1 8 1 11394.46 11695.54 129.75 o 2 8 1 0.13 0.63 6.65 o 3 8 1 5.52 10.43 11.04 o 4 8 1 1528.70 1442.22 35.25 o 5 8 1 240.11 229.87 25.25 o 6 8 1 118.32 67.01 17.17 o 7 8 1 38.92 29.16 15.37 o 8 8 1 22.85 13.75 18.34 o -8 9 1 559.43 577.85 44.89 o -7 9 1 116.42 128.15 25.71 o -6 9 1 45.01 36.60 14.70 o -5 9 1 2759.25 2706.15 57.29 o -4 9 1 378.57 406.46 24.38 o -3 9 1 1610.80 1486.46 30.27 o -2 9 1 10.56 6.71 4.61 o -1 9 1 183.08 184.10 10.44 o 0 9 1 2655.57 2372.64 40.09 o 1 9 1 10518.08 10735.48 112.76 o 2 9 1 13053.56 12509.70 166.65 o 3 9 1 90.05 79.87 13.13 o 4 9 1 552.36 566.06 33.69 o 5 9 1 42.25 28.72 13.14 o 6 9 1 119.32 92.92 26.09 o 7 9 1 105.20 82.43 21.18 o 8 9 1 56.91 57.18 23.44 o -8 10 1 140.38 141.35 25.08 o -7 10 1 143.96 129.37 30.87 o -6 10 1 174.31 153.07 23.94 o -5 10 1 216.07 177.10 22.39 o -4 10 1 291.08 306.83 16.27 o -3 10 1 464.69 471.42 18.98 o -2 10 1 40.45 37.27 6.87 o -1 10 1 3037.73 2973.29 43.57 o 0 10 1 4.76 13.46 4.97 o 1 10 1 1879.34 1971.25 31.23 o 2 10 1 8998.44 8952.76 130.76 o 3 10 1 726.04 658.31 32.00 o 4 10 1 2086.64 1957.11 68.24 o 5 10 1 1075.89 1066.46 47.66 o 6 10 1 352.22 325.20 31.69 o 7 10 1 291.07 239.34 36.69 o 8 10 1 498.58 451.21 49.69 o -8 11 1 111.70 73.11 23.32 o -7 11 1 27.35 23.49 18.15 o -6 11 1 998.58 1015.57 52.23 o -5 11 1 774.37 772.39 40.81 o -4 11 1 2760.13 2806.97 56.26 o -3 11 1 1426.17 1375.97 29.84 o -2 11 1 2330.50 2417.90 40.02 o -1 11 1 7009.23 6899.08 81.00 o 0 11 1 1027.02 965.92 22.68 o 1 11 1 5208.56 4929.78 70.66 o 2 11 1 4030.13 3835.22 74.43 o 3 11 1 547.22 564.93 33.58 o 4 11 1 1012.56 974.69 42.01 o 5 11 1 115.26 113.04 19.51 o 6 11 1 1262.81 1174.84 53.91 o 7 11 1 570.28 680.22 49.13 o 8 11 1 20.12 34.32 20.10 o -8 12 1 1.30 11.39 17.40 o -7 12 1 135.33 184.42 29.13 o -6 12 1 1.83 -2.20 13.12 o -5 12 1 40.20 36.66 14.63 o -4 12 1 40.15 33.10 11.39 o -3 12 1 1266.62 1206.57 27.95 o -2 12 1 129.70 116.26 9.99 o -1 12 1 1417.39 1472.14 32.38 o 0 12 1 4.82 1.90 5.21 o 1 12 1 170.57 160.44 13.53 o 2 12 1 1327.58 1232.40 39.85 o 3 12 1 23.09 29.74 12.28 o 4 12 1 55.28 59.52 16.63 o 5 12 1 8.24 3.92 12.03 o 6 12 1 113.90 105.61 21.53 o 7 12 1 15.24 25.65 16.32 o 8 12 1 36.06 18.20 18.27 o -8 13 1 36.69 59.95 21.62 o -7 13 1 1279.72 1242.69 61.35 o -6 13 1 288.80 330.82 33.44 o -5 13 1 17.77 8.22 14.54 o -4 13 1 645.72 733.54 46.59 o -3 13 1 347.70 339.23 19.03 o -2 13 1 1662.61 1548.24 32.33 o -1 13 1 4421.04 4493.64 62.26 o 0 13 1 2.06 -3.60 5.30 o 1 13 1 1777.57 1722.48 32.34 o 2 13 1 7337.76 7548.78 101.33 o 3 13 1 3664.93 3346.50 96.91 o 4 13 1 608.38 554.23 35.23 o 5 13 1 288.71 236.24 27.53 o 6 13 1 1.83 13.28 13.32 o 7 13 1 20.55 3.24 17.16 o -8 14 1 90.23 82.95 24.48 o -7 14 1 258.91 198.49 29.30 o -6 14 1 2258.01 2370.47 75.30 o -5 14 1 9.60 8.61 12.80 o -4 14 1 792.11 802.11 40.93 o -3 14 1 4.72 20.18 9.48 o -2 14 1 3.66 13.46 7.07 o -1 14 1 1744.35 1740.60 50.22 o 0 14 1 810.62 758.45 22.66 o 1 14 1 1125.20 1024.62 24.98 o 2 14 1 6097.57 5948.43 87.03 o 3 14 1 905.00 867.19 40.15 o 4 14 1 611.05 517.88 35.71 o 5 14 1 2396.52 2414.31 72.58 o 6 14 1 1788.81 1752.53 65.51 o 7 14 1 640.17 590.78 89.07 o -7 15 1 77.27 80.10 27.61 o -6 15 1 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