#------------------------------------------------------------------------------ #$Date: 2021-01-01 10:40:07 +0200 (Fri, 01 Jan 2021) $ #$Revision: 260342 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022304.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_2022304 _cell_angle_alpha 90.000 _cell_angle_beta 105.834 _cell_angle_gamma 90.000 _cell_length_a 13.4140 _cell_length_b 18.5045 _cell_length_c 14.6740 _exptl_crystal_F_000 1736.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file op3008IIsup4.hkl _cod_data_source_block II _shelx_title ' 6 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.21 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 276.42 534.99 22.12 o 4 0 0 236.99 221.00 12.70 o 6 0 0 5839.76 5865.32 89.71 o 8 0 0 49.40 46.70 36.05 o 10 0 0 6873.32 6849.24 173.69 o 12 0 0 819.95 683.29 76.19 o 14 0 0 180.46 206.46 68.82 o 1 1 0 8394.71 9521.97 61.03 o 2 1 0 1814.32 1703.91 45.88 o 3 1 0 4576.03 5129.64 35.82 o 4 1 0 1957.66 2149.84 31.93 o 5 1 0 343.94 293.86 10.27 o 6 1 0 9.44 -1.10 13.47 o 7 1 0 14.90 8.22 16.99 o 8 1 0 7.41 -12.29 31.95 o 9 1 0 728.58 682.77 43.44 o 10 1 0 96.29 106.08 33.47 o 11 1 0 2656.53 2680.18 140.10 o 12 1 0 1240.48 1253.77 66.04 o 13 1 0 1.09 36.79 41.02 o 14 1 0 903.95 862.98 67.71 o 15 1 0 373.37 443.89 60.52 o 0 2 0 1259.20 1470.62 32.77 o 1 2 0 2856.95 2762.38 32.77 o 2 2 0 9314.75 9914.32 190.59 o 3 2 0 54489.94 55860.90 670.14 o 4 2 0 3040.68 2992.27 28.52 o 5 2 0 1400.83 1335.02 19.36 o 6 2 0 220.65 207.78 17.84 o 7 2 0 890.71 852.75 27.01 o 8 2 0 5.78 -12.54 25.81 o 9 2 0 1013.64 1009.48 50.05 o 10 2 0 1641.09 1498.32 62.56 o 11 2 0 16.87 29.90 33.60 o 12 2 0 1574.26 1412.91 69.45 o 13 2 0 8.12 52.08 43.16 o 14 2 0 24.90 52.82 45.67 o 15 2 0 20.49 79.58 49.73 o 1 3 0 8358.00 9201.60 57.37 o 2 3 0 9502.79 10044.95 63.57 o 3 3 0 355.23 340.77 12.99 o 4 3 0 4405.88 4658.06 54.63 o 5 3 0 290.64 311.09 13.97 o 6 3 0 8037.29 8436.00 71.60 o 7 3 0 1712.33 1644.03 36.65 o 8 3 0 3113.57 2982.12 98.27 o 9 3 0 4791.64 4523.66 93.80 o 10 3 0 60.01 86.94 35.32 o 11 3 0 132.60 119.85 37.86 o 12 3 0 100.17 150.33 40.35 o 13 3 0 351.04 386.53 51.07 o 14 3 0 585.23 721.53 65.71 o 15 3 0 508.83 522.38 61.60 o 0 4 0 153043.06 141222.95 884.83 o 1 4 0 6249.35 6589.72 53.64 o 2 4 0 1021.76 869.46 22.93 o 3 4 0 6165.05 6058.28 59.56 o 4 4 0 7420.94 7763.72 61.26 o 5 4 0 4804.49 4508.30 48.84 o 6 4 0 24854.69 26342.79 164.92 o 7 4 0 374.43 395.29 17.00 o 8 4 0 2865.13 2598.09 50.05 o 9 4 0 2825.23 2648.36 74.09 o 10 4 0 529.00 502.32 44.67 o 11 4 0 136.45 103.23 37.76 o 12 4 0 155.56 263.52 43.47 o 13 4 0 725.39 603.28 56.30 o 14 4 0 217.12 256.24 51.32 o 15 4 0 265.47 237.71 54.67 o 1 5 0 2468.73 2439.33 32.19 o 2 5 0 13050.92 14297.62 88.46 o 3 5 0 1283.84 1293.70 26.76 o 4 5 0 2406.92 2709.31 40.68 o 5 5 0 3390.99 3752.94 42.65 o 6 5 0 9586.19 9415.10 72.02 o 7 5 0 26.12 50.00 14.58 o 8 5 0 140.32 168.77 38.82 o 9 5 0 827.58 831.24 47.46 o 10 5 0 2873.64 2694.30 81.53 o 11 5 0 150.05 266.30 42.22 o 12 5 0 1667.14 1627.95 73.24 o 13 5 0 16.29 17.02 40.35 o 14 5 0 273.50 266.77 50.98 o 15 5 0 46.70 85.21 76.19 o 0 6 0 52143.15 55163.41 433.40 o 1 6 0 7200.70 7420.99 62.62 o 2 6 0 19719.34 20106.55 189.92 o 3 6 0 2930.62 3204.57 55.31 o 4 6 0 12366.86 12518.16 346.18 o 5 6 0 3368.42 3004.21 66.19 o 6 6 0 1182.59 1122.55 27.87 o 7 6 0 108.13 111.25 16.82 o 8 6 0 2567.50 2405.21 51.95 o 9 6 0 643.48 718.89 45.96 o 10 6 0 988.14 963.26 54.63 o 11 6 0 191.38 179.67 37.80 o 12 6 0 1286.35 1245.89 74.56 o 13 6 0 342.90 415.94 53.50 o 14 6 0 68.55 122.89 74.56 o 15 6 0 244.64 442.41 92.58 o 1 7 0 2043.34 2147.52 35.95 o 2 7 0 688.63 632.79 21.96 o 3 7 0 59.34 95.24 14.99 o 4 7 0 332.19 344.23 20.62 o 5 7 0 1061.05 1069.86 40.21 o 6 7 0 1093.14 1183.15 29.69 o 7 7 0 4641.87 4651.54 55.74 o 8 7 0 16.31 22.03 21.65 o 9 7 0 5506.07 5553.23 362.94 o 10 7 0 4.94 39.56 33.95 o 11 7 0 694.99 632.29 47.15 o 12 7 0 38.50 52.45 37.80 o 13 7 0 835.18 902.85 102.41 o 14 7 0 13.58 102.41 77.83 o 15 7 0 419.42 486.66 99.13 o 0 8 0 1229.38 1207.63 65.54 o 1 8 0 5540.87 5946.70 144.60 o 2 8 0 12393.94 12902.00 97.00 o 3 8 0 4.30 20.08 13.95 o 4 8 0 3082.94 3319.82 50.58 o 5 8 0 1047.72 963.90 27.07 o 6 8 0 1734.10 1721.90 53.45 o 7 8 0 33.44 23.20 16.80 o 8 8 0 181.11 197.46 24.90 o 9 8 0 1795.62 1700.29 62.72 o 10 8 0 1316.74 1291.18 77.01 o 11 8 0 3.96 31.13 53.25 o 12 8 0 1685.93 1721.32 117.16 o 13 8 0 151.75 165.50 77.83 o 14 8 0 5.13 4.92 75.37 o 1 9 0 23527.88 25147.20 303.14 o 2 9 0 90.03 172.77 18.70 o 3 9 0 295.85 361.64 21.96 o 4 9 0 705.96 685.50 26.82 o 5 9 0 2568.88 2640.87 43.02 o 6 9 0 6560.95 6932.36 122.97 o 7 9 0 1165.22 1130.88 53.81 o 8 9 0 1398.52 1402.72 45.08 o 9 9 0 1190.16 1141.43 42.98 o 10 9 0 1314.33 1350.18 96.68 o 11 9 0 736.37 899.58 90.12 o 12 9 0 1278.58 1307.58 105.69 o 13 9 0 342.06 379.33 82.75 o 14 9 0 18.92 102.41 78.65 o 0 10 0 26270.15 27578.02 334.27 o 1 10 0 4764.26 5479.11 167.54 o 2 10 0 6610.84 6976.14 76.04 o 3 10 0 33.23 38.76 18.36 o 4 10 0 618.68 646.93 43.38 o 5 10 0 181.66 160.53 20.45 o 6 10 0 9.72 30.23 16.94 o 7 10 0 913.64 917.35 32.18 o 8 10 0 1295.19 1314.52 56.88 o 9 10 0 667.98 711.82 69.23 o 10 10 0 572.71 627.57 77.01 o 11 10 0 97.28 40.96 58.99 o 12 10 0 200.77 318.70 77.01 o 13 10 0 358.10 374.41 82.75 o 14 10 0 16.75 65.54 75.37 o 1 11 0 321.73 343.91 37.66 o 2 11 0 228.40 252.63 35.02 o 3 11 0 832.69 834.58 32.31 o 4 11 0 7007.22 7183.62 120.47 o 5 11 0 552.66 559.39 28.80 o 6 11 0 433.09 373.17 29.77 o 7 11 0 513.50 469.90 42.29 o 8 11 0 1428.35 1389.12 60.12 o 9 11 0 15.57 25.68 34.17 o 10 11 0 27.13 -3.28 53.25 o 11 11 0 84.30 128.63 63.90 o 12 11 0 92.78 58.17 69.64 o 13 11 0 213.79 268.73 81.11 o 0 12 0 4192.98 4461.84 143.38 o 1 12 0 105.37 94.63 32.44 o 2 12 0 16.27 6.35 31.95 o 3 12 0 10930.14 11143.64 129.07 o 4 12 0 516.51 518.18 43.71 o 5 12 0 218.89 178.70 34.47 o 6 12 0 587.02 599.26 35.57 o 7 12 0 1492.93 1487.69 62.26 o 8 12 0 5.29 -7.28 31.14 o 9 12 0 536.28 526.74 49.08 o 10 12 0 533.51 541.55 76.19 o 11 12 0 203.58 239.23 74.56 o 12 12 0 126.13 153.21 72.92 o 13 12 0 234.46 376.87 84.39 o 1 13 0 643.52 664.62 48.93 o 2 13 0 1458.87 1413.03 64.85 o 3 13 0 38.31 23.12 31.72 o 4 13 0 2365.25 2184.29 92.58 o 5 13 0 222.56 203.66 51.62 o 6 13 0 20.23 31.45 24.48 o 7 13 0 2081.87 1945.75 72.11 o 8 13 0 490.51 510.90 47.49 o 9 13 0 5.66 33.45 35.79 o 10 13 0 247.40 265.45 69.64 o 11 13 0 1875.97 2014.63 129.45 o 12 13 0 11.26 44.24 66.36 o 13 13 0 6.80 7.37 73.74 o 0 14 0 4398.00 4547.04 154.85 o 1 14 0 12.98 20.59 30.31 o 2 14 0 1.39 -12.54 52.02 o 3 14 0 190.52 154.74 36.62 o 4 14 0 143.85 95.16 35.21 o 5 14 0 2134.84 2111.82 87.25 o 6 14 0 4799.25 4806.23 88.68 o 7 14 0 343.20 336.60 42.29 o 8 14 0 1041.06 938.61 69.64 o 9 14 0 43.84 16.78 38.52 o 10 14 0 657.79 825.02 88.48 o 11 14 0 72.09 113.88 70.46 o 12 14 0 6.90 42.60 71.28 o 1 15 0 4020.26 3961.86 108.01 o 2 15 0 359.10 372.06 46.83 o 3 15 0 136.46 162.95 38.70 o 4 15 0 102.93 62.35 35.69 o 5 15 0 83.81 31.45 33.71 o 6 15 0 109.15 108.26 29.26 o 7 15 0 655.84 649.79 51.98 o 8 15 0 1526.21 1565.63 97.09 o 9 15 0 77.27 110.44 41.02 o 10 15 0 484.74 505.50 79.47 o 11 15 0 508.68 571.04 90.94 o 0 16 0 701.99 803.72 82.75 o 1 16 0 20.91 62.88 58.17 o 2 16 0 303.22 258.45 44.29 o 3 16 0 3818.07 4110.98 114.23 o 4 16 0 687.43 637.35 54.63 o 5 16 0 454.15 470.96 37.50 o 6 16 0 1042.00 960.37 48.95 o 7 16 0 178.18 162.79 41.42 o 8 16 0 56.46 53.22 37.64 o 9 16 0 22.93 -9.10 38.70 o 10 16 0 195.28 194.99 67.18 o 11 16 0 7.63 -12.29 67.18 o 1 17 0 9.63 -17.06 34.12 o 2 17 0 15.45 31.64 36.62 o 3 17 0 74.24 64.69 37.34 o 4 17 0 2405.35 2329.22 92.87 o 5 17 0 137.00 140.64 30.36 o 6 17 0 415.25 388.66 38.61 o 7 17 0 579.54 577.16 52.48 o 8 17 0 222.01 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26064.49 30161.89 268.38 o -1 2 1 2388.94 1986.63 84.80 o 0 2 1 435.57 519.27 8.89 o 1 2 1 1516.54 1513.78 17.01 o 2 2 1 18062.82 19740.88 342.35 o 3 2 1 1048.87 1054.83 39.26 o 4 2 1 1460.81 1563.88 72.38 o 5 2 1 6007.80 5747.89 122.10 o 6 2 1 773.49 835.52 38.59 o 7 2 1 1888.93 1903.82 41.66 o 8 2 1 6061.49 5857.98 103.38 o 9 2 1 192.88 179.65 56.53 o 10 2 1 1240.56 1239.76 59.94 o 11 2 1 1048.66 1110.13 61.91 o 12 2 1 588.30 549.57 53.26 o 13 2 1 627.35 651.73 63.90 o 14 2 1 157.39 166.36 50.63 o 15 2 1 84.35 54.89 50.98 o -16 3 1 1.34 11.34 48.96 o -15 3 1 289.24 324.11 55.76 o -14 3 1 197.25 158.53 48.08 o -13 3 1 2555.97 2357.32 87.78 o -12 3 1 20.76 49.56 36.15 o -11 3 1 569.15 448.22 44.43 o -10 3 1 171.86 158.26 33.80 o -9 3 1 139.31 156.95 30.80 o -8 3 1 50.58 59.30 18.34 o -7 3 1 475.39 555.04 18.95 o -6 3 1 3668.58 3784.60 42.81 o -5 3 1 2848.02 3157.88 34.69 o -4 3 1 910.04 988.94 50.22 o -3 3 1 15824.42 17656.98 366.01 o -2 3 1 21.90 45.65 8.22 o -1 3 1 14825.36 15945.53 164.27 o 0 3 1 48962.75 52002.23 701.72 o 1 3 1 769.76 781.99 14.14 o 2 3 1 5307.79 5292.04 83.01 o 3 3 1 2428.03 2941.46 73.44 o 4 3 1 3726.56 3676.45 93.30 o 5 3 1 1130.52 1049.73 24.90 o 6 3 1 4851.85 4929.66 152.56 o 7 3 1 3.20 39.30 18.46 o 8 3 1 4784.04 4362.85 285.52 o 9 3 1 1061.68 993.36 50.11 o 10 3 1 322.12 357.61 43.09 o 11 3 1 721.35 630.51 52.89 o 12 3 1 276.45 320.59 57.76 o 13 3 1 74.33 130.06 44.83 o 14 3 1 669.09 699.18 64.11 o 15 3 1 2.54 19.01 49.66 o -15 4 1 86.84 113.10 51.15 o -14 4 1 762.13 669.25 60.53 o -13 4 1 21.44 34.12 39.19 o -12 4 1 32.16 99.27 45.47 o -11 4 1 103.45 84.74 35.46 o -10 4 1 5836.14 5441.71 513.69 o -9 4 1 767.45 798.20 64.72 o -8 4 1 1505.86 1481.64 39.04 o -7 4 1 11468.76 11738.52 105.01 o -6 4 1 2016.51 1951.94 33.58 o -5 4 1 7655.30 7698.69 67.05 o -4 4 1 2324.33 2220.04 35.09 o -3 4 1 10245.99 10527.08 278.83 o -2 4 1 10884.41 12822.17 291.48 o -1 4 1 758.63 921.59 28.06 o 0 4 1 50089.90 53587.87 466.73 o 1 4 1 23.22 47.46 11.57 o 2 4 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