#------------------------------------------------------------------------------ #$Date: 2022-11-08 21:23:43 +0200 (Tue, 08 Nov 2022) $ #$Revision: 279108 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244207.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_2244207 _cell_angle_alpha 90.000 _cell_angle_beta 97.448 _cell_angle_gamma 90.000 _cell_length_a 18.5763 _cell_length_b 11.6179 _cell_length_c 15.8998 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.7836 _cod_data_source_file hb80361sup2.hkl _cod_data_source_block 1 _shelx_title ' 3pic2_autored_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 15592.43 15025.17 177.20 o 4 0 0 238.87 336.83 11.48 o 6 0 0 54.01 154.42 3.05 o 8 0 0 26.68 15.50 5.49 o 10 0 0 11054.67 9952.92 79.18 o 12 0 0 4479.44 4588.59 48.99 o 14 0 0 20775.16 20823.82 210.25 o 16 0 0 775.90 647.91 7.60 o 18 0 0 1858.22 1788.37 16.60 o 20 0 0 440.47 492.98 7.02 o 22 0 0 83.63 120.43 2.74 o 1 1 0 34.67 44.29 1.19 o 3 1 0 334.73 270.90 5.62 o 5 1 0 54687.53 54456.59 175.59 o 7 1 0 2360.02 2495.82 30.01 o 9 1 0 2416.79 2332.84 14.62 o 11 1 0 584.22 837.50 8.94 o 13 1 0 11.09 6.79 1.10 o 15 1 0 176.83 130.69 1.96 o 17 1 0 50.21 20.88 1.51 o 19 1 0 129.65 123.19 2.43 o 21 1 0 287.18 250.42 2.58 o 23 1 0 0.47 1.20 0.68 o 0 2 0 1688.00 1645.34 9.63 o 2 2 0 8133.02 7618.83 26.65 o 4 2 0 76137.79 73122.70 393.22 o 6 2 0 4250.94 4207.62 18.52 o 8 2 0 16.88 4.24 1.03 o 10 2 0 12362.96 12082.86 75.25 o 12 2 0 304.32 277.68 8.41 o 14 2 0 19365.84 18583.92 68.62 o 16 2 0 1.50 9.93 1.31 o 18 2 0 1099.84 1116.27 7.48 o 20 2 0 527.64 553.42 4.18 o 22 2 0 14.10 14.16 0.98 o 1 3 0 4526.37 4376.80 24.15 o 3 3 0 1699.38 1808.83 11.20 o 5 3 0 4396.83 4324.17 24.01 o 7 3 0 624.79 674.56 5.15 o 9 3 0 6564.54 6161.19 55.93 o 11 3 0 828.80 782.73 4.86 o 13 3 0 24.67 17.97 1.26 o 15 3 0 25.37 33.45 1.37 o 17 3 0 177.33 214.12 3.06 o 19 3 0 37.16 31.62 1.68 o 21 3 0 247.58 264.49 4.21 o 0 4 0 32945.85 33934.64 172.84 o 2 4 0 2873.45 2951.84 22.29 o 4 4 0 4038.39 3506.15 19.20 o 6 4 0 3105.61 3173.18 21.01 o 8 4 0 7837.17 7489.41 40.12 o 10 4 0 25266.43 23736.64 130.14 o 12 4 0 579.26 543.75 20.00 o 14 4 0 6591.00 6539.51 19.23 o 16 4 0 2216.64 2174.27 9.27 o 18 4 0 15.85 17.68 1.28 o 20 4 0 77.42 70.79 2.68 o 22 4 0 93.45 102.90 3.34 o 1 5 0 183.81 150.83 2.61 o 3 5 0 3026.69 2813.29 27.48 o 5 5 0 510.14 623.04 8.70 o 7 5 0 937.57 746.31 6.41 o 9 5 0 320.09 290.57 2.97 o 11 5 0 288.46 334.28 4.19 o 13 5 0 291.41 273.34 2.36 o 15 5 0 40.77 51.13 1.39 o 17 5 0 68.34 78.96 1.95 o 19 5 0 64.58 58.45 2.43 o 21 5 0 17.42 20.04 1.89 o 0 6 0 42612.33 42351.91 225.99 o 2 6 0 115.03 122.93 3.82 o 4 6 0 644.70 515.43 6.11 o 6 6 0 21.78 5.51 1.20 o 8 6 0 378.61 316.42 3.44 o 10 6 0 5856.12 5850.87 34.62 o 12 6 0 898.61 772.96 7.77 o 14 6 0 6135.00 5860.70 23.96 o 16 6 0 483.70 454.61 3.73 o 18 6 0 700.56 766.87 8.22 o 20 6 0 329.85 369.92 4.15 o 1 7 0 0.11 5.18 0.89 o 3 7 0 978.11 891.06 4.45 o 5 7 0 36.50 47.86 1.24 o 7 7 0 129.16 167.45 2.24 o 9 7 0 2446.62 2502.68 12.78 o 11 7 0 4.75 4.23 0.95 o 13 7 0 116.96 120.15 2.03 o 15 7 0 487.42 481.05 3.64 o 17 7 0 473.86 493.09 4.83 o 19 7 0 1.50 8.21 1.15 o 0 8 0 16363.19 16079.32 59.18 o 2 8 0 537.44 602.40 7.23 o 4 8 0 7586.81 7458.02 30.64 o 6 8 0 554.41 522.50 4.81 o 8 8 0 388.71 369.81 3.00 o 10 8 0 591.78 556.88 5.56 o 12 8 0 40.26 55.07 1.58 o 14 8 0 8548.87 8952.82 46.30 o 16 8 0 346.98 352.67 3.89 o 18 8 0 619.67 626.03 8.98 o 1 9 0 428.52 422.37 3.73 o 3 9 0 147.40 155.62 2.02 o 5 9 0 2303.19 2447.02 16.35 o 7 9 0 730.96 753.52 4.64 o 9 9 0 944.53 933.66 5.73 o 11 9 0 386.40 430.99 3.68 o 13 9 0 66.88 72.37 1.77 o 15 9 0 24.95 26.24 1.42 o 17 9 0 0.41 1.02 0.97 o 0 10 0 22698.06 23341.26 185.33 o 2 10 0 403.46 481.88 6.07 o 4 10 0 113.63 113.23 1.90 o 6 10 0 79.32 87.32 1.68 o 8 10 0 1378.51 1508.68 8.87 o 10 10 0 4297.30 4251.42 28.07 o 12 10 0 5.55 3.24 1.08 o 14 10 0 2498.35 2616.02 34.86 o 16 10 0 9.49 5.64 1.21 o 1 11 0 304.75 317.94 3.52 o 3 11 0 521.06 593.45 4.83 o 5 11 0 965.58 901.01 5.90 o 7 11 0 611.71 701.35 5.80 o 9 11 0 126.47 142.35 2.06 o 11 11 0 45.61 68.91 1.62 o 13 11 0 56.91 59.45 1.47 o 15 11 0 49.70 40.16 2.49 o 0 12 0 25.99 21.17 2.04 o 2 12 0 247.67 250.11 2.99 o 4 12 0 2905.19 2955.18 24.08 o 6 12 0 1613.20 1716.60 12.42 o 8 12 0 553.37 621.39 6.17 o 10 12 0 1930.19 1835.87 18.70 o 12 12 0 64.76 66.99 1.94 o 1 13 0 721.22 718.43 5.86 o 3 13 0 48.74 68.99 1.64 o 5 13 0 256.50 311.47 4.25 o 7 13 0 34.49 62.25 1.40 o 9 13 0 46.06 14.90 1.57 o 11 13 0 233.83 194.52 4.19 o 0 14 0 4319.81 3926.19 31.51 o 2 14 0 156.45 162.64 3.46 o 4 14 0 70.00 98.92 5.34 o 6 14 0 60.82 54.62 3.34 o -23 1 1 2594.21 2304.00 17.60 o -21 1 1 216.73 250.78 3.07 o -19 1 1 1099.28 1176.47 12.96 o -17 1 1 602.59 558.34 5.50 o -15 1 1 458.92 478.35 3.56 o -13 1 1 9282.31 9174.98 33.52 o -11 1 1 236.24 295.69 4.20 o -9 1 1 264.95 256.71 8.99 o -7 1 1 1277.32 1012.65 7.31 o -5 1 1 382.41 471.05 6.54 o -3 1 1 22279.42 22329.49 63.02 o -1 1 1 30010.16 29197.89 138.76 o 1 1 1 59718.26 61974.98 209.37 o 3 1 1 5101.64 5126.59 19.68 o 5 1 1 1279.93 1201.78 8.12 o 7 1 1 74.76 51.22 3.34 o 9 1 1 756.89 666.46 7.64 o 11 1 1 5803.67 5668.62 30.38 o 13 1 1 1169.52 1291.38 16.14 o 15 1 1 11619.32 11625.12 47.71 o 17 1 1 716.41 745.70 8.44 o 19 1 1 833.51 821.71 6.39 o 21 1 1 17.97 29.63 1.31 o 23 1 1 32.80 40.49 1.52 o -22 2 1 252.30 249.02 2.48 o -20 2 1 352.51 359.18 3.59 o -18 2 1 1.03 2.04 1.07 o -16 2 1 119.83 104.05 1.74 o -14 2 1 138.22 161.53 2.67 o -12 2 1 35.79 57.07 1.39 o -10 2 1 117.77 169.64 7.88 o -8 2 1 4896.07 5173.49 31.61 o -6 2 1 164.83 135.97 2.91 o -4 2 1 39497.12 38991.68 175.22 o -2 2 1 511.33 457.21 3.28 o 0 2 1 1641.37 1569.26 14.42 o 2 2 1 541.28 548.05 7.32 o 4 2 1 4527.96 4455.65 27.24 o 6 2 1 2707.22 2655.38 11.25 o 8 2 1 2878.98 2787.16 15.31 o 10 2 1 912.00 969.12 13.53 o 12 2 1 125.43 91.90 1.88 o 14 2 1 8.13 6.49 1.06 o 16 2 1 6.87 8.89 1.20 o 18 2 1 92.57 80.59 2.06 o 20 2 1 20.43 16.35 1.26 o 22 2 1 418.67 410.80 9.68 o -23 3 1 1280.60 1097.93 13.49 o -21 3 1 78.50 60.43 1.52 o -19 3 1 407.49 425.19 3.80 o -17 3 1 545.84 587.43 4.92 o -15 3 1 559.49 598.43 4.18 o -13 3 1 3647.14 3538.89 14.42 o -11 3 1 282.79 341.70 13.23 o -9 3 1 33371.14 33903.51 150.93 o -7 3 1 5889.45 6252.12 41.05 o -5 3 1 15.75 19.95 1.10 o -3 3 1 1864.38 1993.37 29.23 o -1 3 1 1574.23 1633.58 12.62 o 1 3 1 48507.36 48093.02 181.27 o 3 3 1 35.59 63.18 7.68 o 5 3 1 18644.62 17615.20 108.14 o 7 3 1 8874.66 8389.17 41.56 o 9 3 1 1086.81 1130.46 11.81 o 11 3 1 4823.84 4742.32 18.23 o 13 3 1 464.97 412.86 9.06 o 15 3 1 8205.33 8388.51 37.40 o 17 3 1 400.19 407.30 3.39 o 19 3 1 238.33 261.27 2.78 o 21 3 1 392.43 393.25 4.26 o -22 4 1 387.22 402.48 5.89 o -20 4 1 142.93 168.15 2.87 o -18 4 1 889.96 883.17 5.72 o -16 4 1 97.40 110.74 1.82 o -14 4 1 256.38 288.28 2.50 o -12 4 1 250.45 309.77 3.18 o -10 4 1 29.37 24.70 1.15 o -8 4 1 6534.60 6445.17 41.58 o -6 4 1 1995.51 2083.74 19.15 o -4 4 1 1727.41 2158.30 12.06 o -2 4 1 201.57 246.82 5.30 o 0 4 1 82.40 95.44 2.28 o 2 4 1 925.09 908.21 6.16 o 4 4 1 2022.22 2361.63 10.35 o 6 4 1 182.00 244.42 2.96 o 8 4 1 406.13 378.78 4.86 o 10 4 1 861.83 929.31 4.67 o 12 4 1 454.63 383.10 3.64 o 14 4 1 8.23 15.61 1.08 o 16 4 1 57.16 65.12 2.04 o 18 4 1 335.16 337.52 3.18 o 20 4 1 223.72 242.55 4.11 o 22 4 1 14.55 15.54 1.05 o -21 5 1 11.09 9.68 2.49 o -19 5 1 65.18 88.86 2.26 o -17 5 1 1658.09 1638.56 7.66 o -15 5 1 21.97 25.95 1.26 o -13 5 1 32597.80 31755.73 88.25 o -11 5 1 6584.99 6519.51 43.95 o -9 5 1 6955.25 6646.17 44.40 o -7 5 1 1033.48 1004.32 15.35 o -5 5 1 7625.31 6810.93 28.50 o -3 5 1 3012.55 2301.32 19.25 o -1 5 1 545.76 498.29 7.59 o 1 5 1 27224.79 26164.65 117.15 o 3 5 1 4223.65 4752.04 21.55 o 5 5 1 11989.64 12081.67 57.17 o 7 5 1 1367.06 1533.43 11.43 o 9 5 1 9342.92 9111.46 40.19 o 11 5 1 8038.89 7979.45 70.14 o 13 5 1 2843.86 2622.62 13.36 o 15 5 1 440.28 490.07 3.31 o 17 5 1 23.33 22.25 1.14 o 19 5 1 1103.58 1075.67 8.31 o 21 5 1 0.33 2.07 1.06 o -20 6 1 89.16 76.04 3.05 o -18 6 1 1020.05 1007.86 7.33 o -16 6 1 115.56 84.80 1.76 o -14 6 1 16.29 7.23 1.03 o -12 6 1 346.81 428.22 3.12 o -10 6 1 86.43 62.64 2.00 o -8 6 1 1862.60 2013.67 10.45 o -6 6 1 2192.38 2435.56 17.11 o -4 6 1 131.85 87.68 5.58 o -2 6 1 245.33 290.23 5.05 o 0 6 1 1558.49 1561.81 15.06 o 2 6 1 615.22 653.37 6.72 o 4 6 1 2557.90 2675.95 18.03 o 6 6 1 197.47 205.21 2.38 o 8 6 1 979.45 1016.82 6.10 o 10 6 1 0.21 2.34 1.15 o 12 6 1 67.19 88.74 2.03 o 14 6 1 88.17 121.08 1.85 o 16 6 1 75.09 73.01 1.76 o 18 6 1 101.21 114.75 2.48 o 20 6 1 246.46 222.92 3.52 o -19 7 1 1463.76 1503.62 14.86 o -17 7 1 3423.74 3470.91 37.97 o -15 7 1 1197.09 1190.05 7.61 o -13 7 1 140.32 167.73 2.30 o -11 7 1 2785.69 2638.07 13.25 o -9 7 1 7615.48 7228.18 41.60 o -7 7 1 969.25 904.43 8.61 o -5 7 1 549.33 460.34 3.60 o -3 7 1 4167.15 3796.76 14.21 o -1 7 1 4256.70 4361.67 26.65 o 1 7 1 22985.20 23334.04 82.59 o 3 7 1 14.14 22.75 0.97 o 5 7 1 1117.57 810.01 5.13 o 7 7 1 11.06 35.67 1.25 o 9 7 1 16.68 14.52 1.72 o 11 7 1 416.49 404.13 3.51 o 13 7 1 2491.25 2481.86 12.59 o 15 7 1 13673.39 13536.55 112.19 o 17 7 1 1.34 2.13 1.15 o 19 7 1 256.01 299.31 3.35 o -18 8 1 38.43 26.58 1.26 o -16 8 1 0.50 1.92 1.05 o -14 8 1 689.67 719.55 5.58 o -12 8 1 355.47 414.50 3.53 o -10 8 1 81.82 93.45 1.51 o -8 8 1 614.32 618.18 3.83 o -6 8 1 413.49 460.59 4.37 o -4 8 1 685.52 695.88 11.61 o -2 8 1 264.84 258.63 2.91 o 0 8 1 618.17 600.93 3.76 o 2 8 1 75.89 79.39 2.35 o 4 8 1 169.19 178.60 2.14 o 6 8 1 452.35 461.61 4.64 o 8 8 1 137.50 133.47 2.07 o 10 8 1 682.89 672.71 4.53 o 12 8 1 24.77 22.39 1.31 o 14 8 1 45.28 52.81 1.50 o 16 8 1 34.84 31.18 1.41 o 18 8 1 149.89 147.54 2.91 o -17 9 1 43.91 51.47 1.46 o -15 9 1 89.80 97.08 2.03 o -13 9 1 3868.56 4019.85 15.48 o -11 9 1 0.73 2.59 0.94 o -9 9 1 1142.95 1119.20 6.45 o -7 9 1 2.79 9.72 1.05 o -5 9 1 2163.57 2171.38 10.97 o -3 9 1 4558.25 4543.94 24.51 o -1 9 1 5745.20 6096.63 34.65 o 1 9 1 15889.27 15769.25 83.41 o 3 9 1 7.22 10.85 1.10 o 5 9 1 324.01 383.65 3.71 o 7 9 1 44.00 42.51 1.18 o 9 9 1 732.28 749.37 4.31 o 11 9 1 2119.27 2161.86 10.33 o 13 9 1 15.73 25.24 1.22 o 15 9 1 3183.79 3338.40 20.29 o 17 9 1 158.26 154.91 2.53 o -16 10 1 90.29 84.31 2.27 o -14 10 1 71.52 72.05 1.61 o -12 10 1 0.12 1.64 1.12 o -10 10 1 538.97 624.39 4.72 o -8 10 1 1153.99 1222.31 6.28 o -6 10 1 802.52 786.33 4.74 o -4 10 1 43.34 21.30 1.10 o -2 10 1 94.77 109.59 2.10 o 0 10 1 772.48 841.99 4.95 o 2 10 1 18.90 21.90 1.25 o 4 10 1 414.47 458.86 3.88 o 6 10 1 903.52 949.17 5.12 o 8 10 1 18.47 36.16 1.31 o 10 10 1 209.95 219.38 2.63 o 12 10 1 42.18 32.39 1.30 o 14 10 1 14.22 20.92 1.20 o 16 10 1 20.96 11.78 2.29 o -15 11 1 94.09 65.95 7.59 o -13 11 1 3269.18 3393.04 16.10 o -11 11 1 96.61 83.69 2.45 o -9 11 1 2025.59 2062.18 13.79 o -7 11 1 119.03 115.28 2.33 o -5 11 1 184.85 223.12 3.30 o -3 11 1 196.62 211.45 2.82 o -1 11 1 1631.34 1791.88 9.31 o 1 11 1 1558.46 1650.74 12.56 o 3 11 1 381.91 434.09 3.84 o 5 11 1 3552.53 3780.45 16.05 o 7 11 1 1106.85 1010.84 6.32 o 9 11 1 1727.66 1778.81 10.01 o 11 11 1 1314.84 1403.06 8.11 o 13 11 1 1.09 1.26 0.83 o 15 11 1 738.29 817.47 11.26 o -12 12 1 72.14 75.20 2.59 o -10 12 1 253.72 230.39 3.03 o -8 12 1 36.41 26.70 1.15 o -6 12 1 51.44 34.24 1.32 o -4 12 1 270.97 311.11 4.62 o -2 12 1 210.50 214.11 3.11 o 0 12 1 2.05 9.98 1.34 o 2 12 1 172.12 197.97 2.65 o 4 12 1 118.06 147.12 2.03 o 6 12 1 20.69 13.16 1.04 o 8 12 1 289.50 300.68 3.40 o 10 12 1 243.62 210.60 2.70 o 12 12 1 87.07 81.63 1.63 o -11 13 1 53.56 27.60 1.20 o -9 13 1 2556.28 2645.13 20.51 o -7 13 1 337.95 301.81 3.39 o -5 13 1 149.26 167.32 3.04 o -3 13 1 35.41 43.64 1.58 o -1 13 1 299.65 311.23 3.34 o 1 13 1 3116.02 3168.39 16.81 o 3 13 1 6.85 2.48 0.92 o 5 13 1 813.89 944.41 10.85 o 7 13 1 190.78 190.05 3.09 o 9 13 1 244.65 277.64 6.51 o 11 13 1 247.13 159.63 3.53 o -6 14 1 107.48 114.14 2.55 o -4 14 1 588.22 467.75 4.95 o -2 14 1 357.36 390.64 7.32 o 0 14 1 128.70 114.31 3.93 o 2 14 1 49.68 46.19 1.12 o 4 14 1 1.45 3.46 0.79 o 6 14 1 41.37 42.22 2.80 o -22 0 2 3475.48 3636.38 31.57 o -20 0 2 2.47 3.22 1.37 o -18 0 2 8417.18 8429.31 49.63 o -16 0 2 53.13 47.67 1.96 o -14 0 2 1822.94 1738.54 37.96 o -12 0 2 662.54 440.17 9.86 o -10 0 2 111.73 131.41 6.93 o -8 0 2 48476.76 46181.97 253.91 o -6 0 2 5193.72 4842.01 135.97 o -4 0 2 141278.17 142361.64 595.15 o -2 0 2 33170.42 33108.08 316.63 o 0 0 2 13038.31 13358.58 99.97 o 2 0 2 2930.41 2370.96 16.68 o 4 0 2 22707.46 23860.80 183.96 o 6 0 2 19896.86 19786.94 229.86 o 8 0 2 30675.86 31933.29 159.81 o 10 0 2 5198.71 4067.90 38.18 o 12 0 2 5174.64 5246.50 43.37 o 14 0 2 5860.96 5838.95 64.57 o 16 0 2 10320.07 10853.23 57.97 o 18 0 2 2562.84 2497.85 50.23 o 20 0 2 565.86 644.41 7.89 o 22 0 2 183.05 188.80 4.58 o -23 1 2 46.97 32.07 1.69 o -21 1 2 32.69 27.08 1.42 o -19 1 2 296.58 257.59 2.72 o -17 1 2 14.41 22.74 1.20 o -15 1 2 1.49 0.02 0.87 o -13 1 2 42.25 28.99 1.50 o -11 1 2 9.46 3.75 1.04 o -9 1 2 3966.12 4141.58 28.46 o -7 1 2 1604.50 1700.65 14.14 o -5 1 2 478.43 441.08 3.06 o -3 1 2 117.07 85.05 1.68 o -1 1 2 198.28 169.29 1.82 o 1 1 2 842.43 864.13 6.74 o 3 1 2 3165.46 2931.23 21.63 o 5 1 2 440.38 550.70 6.51 o 7 1 2 1594.40 1848.29 13.80 o 9 1 2 487.73 666.38 6.90 o 11 1 2 80.29 123.80 2.36 o 13 1 2 1107.08 1117.56 7.76 o 15 1 2 135.36 168.24 2.13 o 17 1 2 32.59 40.79 1.75 o 19 1 2 11.36 7.55 1.13 o 21 1 2 35.06 43.98 1.90 o 23 1 2 8.61 15.34 0.97 o -22 2 2 4683.30 4757.62 28.88 o -20 2 2 9.82 4.99 1.03 o -18 2 2 2494.58 2641.50 18.63 o -16 2 2 502.93 495.17 4.39 o -14 2 2 3726.04 3645.59 40.18 o -12 2 2 8233.55 7689.95 40.17 o -10 2 2 66.78 114.23 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