#------------------------------------------------------------------------------ #$Date: 2020-05-16 08:28:11 +0300 (Sat, 16 May 2020) $ #$Revision: 252093 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243388.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_2243388 _cell_angle_alpha 90.000 _cell_angle_beta 103.367 _cell_angle_gamma 90.000 _cell_length_a 7.8820 _cell_length_b 15.2092 _cell_length_c 13.9871 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.7497 _cod_data_source_file zl2781compound1sup2.hkl _cod_data_source_block compound1 _shelx_title ' Compound1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.35 _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 33170.15 33479.60 187.07 o 4 0 0 22090.82 22685.83 160.01 o 6 0 0 2142.54 2088.73 20.14 o 8 0 0 4494.31 4258.68 72.11 o 10 0 0 34.35 22.52 17.88 o 1 1 0 10588.85 10978.18 56.59 o 3 1 0 19757.07 20206.88 80.62 o 5 1 0 2162.71 2185.75 12.59 o 7 1 0 374.45 447.82 9.93 o 9 1 0 311.95 299.52 13.64 o 0 2 0 3282.82 3518.96 23.22 o 2 2 0 2556.01 2517.06 12.05 o 4 2 0 4459.61 4377.46 20.87 o 6 2 0 387.84 383.50 9.20 o 8 2 0 71.30 56.94 8.15 o 10 2 0 23.02 27.87 15.57 o 1 3 0 69.08 87.40 2.14 o 3 3 0 2387.37 2673.66 13.54 o 5 3 0 1.63 3.99 2.55 o 7 3 0 326.19 264.09 8.23 o 9 3 0 44.96 54.99 9.65 o 0 4 0 87229.85 89794.32 526.34 o 2 4 0 850.73 769.25 5.90 o 4 4 0 4690.67 4737.14 24.80 o 6 4 0 19.95 24.13 3.83 o 8 4 0 175.58 157.03 8.85 o 10 4 0 327.83 359.54 17.29 o 1 5 0 4349.63 4248.51 20.43 o 3 5 0 5259.46 5082.68 24.83 o 5 5 0 46.88 34.14 3.74 o 7 5 0 66.79 100.50 6.84 o 9 5 0 149.04 158.90 11.46 o 0 6 0 25290.56 26467.54 204.92 o 2 6 0 2897.94 2806.34 14.97 o 4 6 0 6147.04 6020.71 31.07 o 6 6 0 816.18 778.94 9.51 o 8 6 0 997.32 941.13 16.21 o 1 7 0 303.29 252.23 7.43 o 3 7 0 507.96 441.20 6.25 o 5 7 0 1000.00 951.16 9.75 o 7 7 0 443.38 417.27 12.21 o 9 7 0 50.69 57.47 9.36 o 0 8 0 14213.09 16246.25 106.01 o 2 8 0 11.69 3.42 2.41 o 4 8 0 256.55 298.73 6.28 o 6 8 0 132.43 133.55 6.35 o 8 8 0 1.90 14.53 8.98 o 1 9 0 127.45 151.60 4.45 o 3 9 0 2877.64 2889.07 16.92 o 5 9 0 34.94 40.91 4.57 o 7 9 0 244.31 237.44 10.52 o 9 9 0 46.98 60.06 10.92 o 0 10 0 6928.83 7883.45 69.08 o 2 10 0 96.93 138.46 4.47 o 4 10 0 699.54 693.54 10.66 o 6 10 0 0.56 10.52 5.69 o 8 10 0 157.47 146.98 12.73 o 1 11 0 1317.46 1285.66 12.07 o 3 11 0 157.15 181.59 5.84 o 5 11 0 113.58 124.84 6.57 o 7 11 0 477.96 484.81 16.08 o 0 12 0 235.05 267.18 10.69 o 2 12 0 1145.98 1088.63 11.41 o 4 12 0 1887.26 1812.40 16.22 o 6 12 0 819.62 789.79 15.34 o 8 12 0 211.38 217.13 14.53 o 1 13 0 601.70 576.53 9.69 o 3 13 0 52.84 45.15 5.53 o 5 13 0 800.51 807.08 12.97 o 7 13 0 911.25 875.63 20.62 o 0 14 0 266.27 307.88 15.52 o 2 14 0 239.48 223.77 7.46 o 4 14 0 33.41 31.64 6.08 o 6 14 0 204.39 210.30 12.72 o 1 15 0 186.35 169.14 6.95 o 3 15 0 49.20 60.19 6.30 o 5 15 0 0.74 2.86 7.11 o 0 16 0 6.10 8.36 8.06 o 2 16 0 40.11 47.22 6.28 o 4 16 0 116.34 127.59 10.32 o 6 16 0 38.46 26.71 11.61 o 1 17 0 318.84 364.40 13.86 o 3 17 0 97.38 119.50 9.49 o 5 17 0 507.02 481.57 19.99 o 0 18 0 6.00 11.79 12.72 o 2 18 0 629.80 685.82 19.32 o 4 18 0 626.30 658.58 18.13 o 1 19 0 434.31 428.82 14.30 o 3 19 0 151.15 149.99 10.80 o 0 20 0 381.01 383.66 19.41 o -9 1 1 256.28 271.81 12.66 o -7 1 1 195.57 276.77 7.59 o -5 1 1 73.64 96.16 3.37 o -3 1 1 317.44 402.02 4.33 o -1 1 1 25117.33 25331.76 106.13 o 1 1 1 4315.77 4373.68 18.53 o 3 1 1 5566.02 5751.87 24.59 o 5 1 1 150.25 130.92 3.17 o 7 1 1 1854.90 1860.38 20.90 o 9 1 1 721.67 661.54 18.14 o -10 2 1 4.85 -0.80 12.89 o -8 2 1 20.49 25.36 7.31 o -6 2 1 73.05 84.98 4.21 o -4 2 1 17564.17 19113.34 80.05 o -2 2 1 1110.49 995.82 6.27 o 0 2 1 16358.15 16816.69 65.99 o 2 2 1 696.43 583.69 4.26 o 4 2 1 5256.91 5023.50 22.64 o 6 2 1 255.58 243.96 6.12 o 8 2 1 425.44 330.27 12.86 o 10 2 1 20.15 41.21 15.84 o -9 3 1 56.62 57.12 9.78 o -7 3 1 3.50 6.11 4.88 o -5 3 1 352.05 377.44 5.90 o -3 3 1 568.36 508.48 5.47 o -1 3 1 14777.31 14719.67 58.79 o 1 3 1 7.90 5.59 1.69 o 3 3 1 13309.21 13785.44 55.94 o 5 3 1 1388.17 1262.53 8.63 o 7 3 1 1784.39 1725.67 19.00 o 9 3 1 332.63 336.45 14.26 o -10 4 1 48.19 34.07 11.76 o -8 4 1 616.60 601.96 13.32 o -6 4 1 149.01 167.38 5.79 o -4 4 1 891.04 843.46 8.39 o -2 4 1 107.56 92.08 2.91 o 0 4 1 11665.78 11685.33 52.62 o 2 4 1 1181.75 1117.08 6.86 o 4 4 1 1215.18 1080.36 7.36 o 6 4 1 319.77 316.92 7.34 o 8 4 1 855.62 818.40 15.42 o -9 5 1 373.37 373.45 14.64 o -7 5 1 998.39 938.01 12.67 o -5 5 1 1083.79 1129.11 11.09 o -3 5 1 2994.05 3189.09 18.60 o -1 5 1 487.93 434.01 4.25 o 1 5 1 8445.22 8404.96 32.87 o 3 5 1 655.45 675.06 6.27 o 5 5 1 1521.60 1616.17 12.43 o 7 5 1 174.86 169.39 8.37 o 9 5 1 171.89 167.29 11.36 o -8 6 1 4.53 -1.52 7.34 o -6 6 1 15.08 18.57 4.27 o -4 6 1 2522.90 2602.03 16.99 o -2 6 1 5.10 4.40 2.17 o 0 6 1 8082.33 8249.57 35.89 o 2 6 1 62.32 68.90 2.75 o 4 6 1 30.78 27.26 3.27 o 6 6 1 61.00 72.52 5.72 o 8 6 1 88.25 62.47 8.08 o -9 7 1 102.00 104.48 11.01 o -7 7 1 22.54 45.50 7.39 o -5 7 1 216.46 264.13 6.10 o -3 7 1 750.37 787.50 7.81 o -1 7 1 14011.54 14259.15 68.49 o 1 7 1 1884.94 1807.11 11.72 o 3 7 1 6651.68 6798.83 33.86 o 5 7 1 646.77 641.74 8.84 o 7 7 1 1502.38 1453.49 17.69 o 9 7 1 498.31 500.24 15.89 o -8 8 1 327.48 341.53 13.40 o -6 8 1 454.19 454.05 8.33 o -4 8 1 6503.81 6575.98 34.34 o -2 8 1 1589.99 1516.91 10.27 o 0 8 1 9150.70 9218.64 42.52 o 2 8 1 3328.39 3114.67 16.93 o 4 8 1 6891.86 6674.42 36.36 o 6 8 1 1187.82 1209.51 14.61 o 8 8 1 656.59 648.92 16.88 o -9 9 1 511.54 488.60 16.87 o -7 9 1 1138.91 1143.40 20.36 o -5 9 1 1252.45 1199.00 11.58 o -3 9 1 3439.21 3345.75 18.22 o -1 9 1 3096.97 2978.40 17.73 o 1 9 1 6715.77 6610.51 32.35 o 3 9 1 3888.60 3914.16 22.74 o 5 9 1 2365.12 2334.51 17.73 o 7 9 1 808.65 802.00 16.49 o 9 9 1 407.92 386.79 17.40 o -8 10 1 1238.20 1110.31 21.96 o -6 10 1 516.29 499.39 10.60 o -4 10 1 82.53 100.39 5.51 o -2 10 1 777.80 772.10 8.82 o 0 10 1 1379.31 1357.73 11.84 o 2 10 1 1652.30 1668.54 12.24 o 4 10 1 672.72 659.94 9.44 o 6 10 1 708.35 687.38 14.05 o 8 10 1 726.69 750.76 19.85 o -7 11 1 827.45 845.16 19.30 o -5 11 1 2361.83 2309.74 21.95 o -3 11 1 2565.30 2412.58 18.04 o -1 11 1 5.83 32.21 9.34 o 1 11 1 1816.03 1907.42 15.03 o 3 11 1 384.47 361.35 8.00 o 5 11 1 1859.18 1788.77 16.06 o 7 11 1 95.61 105.82 10.63 o -8 12 1 18.91 25.40 13.09 o -6 12 1 140.67 145.25 8.54 o -4 12 1 73.14 72.88 5.77 o -2 12 1 594.16 565.60 8.82 o 0 12 1 872.62 878.34 11.05 o 2 12 1 25.45 28.08 4.32 o 4 12 1 23.74 29.48 5.02 o 6 12 1 36.51 38.30 7.93 o 8 12 1 14.82 24.06 11.32 o -7 13 1 3.70 3.83 9.46 o -5 13 1 110.44 94.30 7.31 o -3 13 1 693.53 660.79 10.89 o -1 13 1 74.88 97.28 5.59 o 1 13 1 230.54 256.28 9.94 o 3 13 1 1161.46 1167.51 13.49 o 5 13 1 886.66 870.64 14.25 o 7 13 1 44.23 43.97 10.01 o -6 14 1 62.85 71.01 9.13 o -4 14 1 7.87 11.81 6.74 o -2 14 1 128.50 123.22 6.53 o 0 14 1 712.44 692.44 10.89 o 2 14 1 524.24 538.27 10.47 o 4 14 1 848.78 867.74 13.39 o 6 14 1 320.77 354.39 15.84 o -5 15 1 510.37 498.35 13.69 o -3 15 1 277.39 298.22 8.77 o -1 15 1 89.23 101.10 6.02 o 1 15 1 1239.68 1266.92 15.10 o 3 15 1 97.08 126.23 7.14 o 5 15 1 355.54 330.45 13.85 o -6 16 1 55.70 55.20 12.23 o -4 16 1 13.92 22.42 10.80 o -2 16 1 188.29 198.26 8.07 o 0 16 1 225.85 169.72 7.63 o 2 16 1 14.67 30.94 6.49 o 4 16 1 37.53 46.58 7.53 o 6 16 1 41.09 58.56 12.72 o -5 17 1 397.53 387.00 14.34 o -3 17 1 125.16 145.34 9.26 o -1 17 1 74.16 87.50 7.92 o 1 17 1 27.76 42.22 7.76 o 3 17 1 0.41 -0.40 7.63 o 5 17 1 18.05 14.28 11.37 o -4 18 1 3.15 4.62 9.35 o -2 18 1 42.19 53.00 8.17 o 0 18 1 51.60 37.71 9.27 o 2 18 1 9.02 16.27 8.03 o 4 18 1 254.48 225.19 12.09 o -3 19 1 125.82 155.01 10.87 o -1 19 1 2.39 5.56 7.99 o 1 19 1 242.76 205.32 11.00 o 3 19 1 155.55 157.87 10.74 o 0 20 1 162.20 194.99 12.05 o -10 0 2 917.10 996.47 39.34 o -8 0 2 3322.43 3286.21 39.63 o -6 0 2 3170.74 2936.40 23.84 o -4 0 2 5725.93 5395.70 33.17 o -2 0 2 12.25 16.06 2.85 o 0 0 2 15634.70 16416.52 97.41 o 2 0 2 10909.76 11385.94 73.00 o 4 0 2 1139.32 1121.50 15.08 o 6 0 2 2620.73 2781.47 32.37 o 8 0 2 4329.41 4304.16 58.21 o -9 1 2 232.14 218.02 13.43 o -7 1 2 154.17 128.75 5.20 o -5 1 2 1342.49 1252.84 9.61 o -3 1 2 223.27 163.39 3.80 o -1 1 2 7442.05 7693.99 34.86 o 1 1 2 1229.60 1201.87 5.70 o 3 1 2 12501.96 13502.10 58.93 o 5 1 2 4983.47 5116.09 27.67 o 7 1 2 2910.50 2817.47 26.95 o 9 1 2 344.32 384.22 14.73 o -10 2 2 139.25 170.18 21.78 o -8 2 2 118.65 118.87 7.78 o -6 2 2 188.90 191.70 5.16 o -4 2 2 3492.26 3515.90 19.88 o -2 2 2 2227.93 2251.43 11.32 o 0 2 2 1152.06 1235.90 6.32 o 2 2 2 1124.36 1195.78 6.80 o 4 2 2 2983.59 3056.06 14.25 o 6 2 2 696.18 736.74 13.01 o 8 2 2 200.71 210.11 11.52 o -9 3 2 147.57 127.15 10.50 o -7 3 2 588.13 633.27 9.15 o -5 3 2 142.55 150.51 4.25 o -3 3 2 864.98 920.98 7.64 o -1 3 2 1408.41 1471.64 7.55 o 1 3 2 12680.49 13473.10 50.59 o 3 3 2 180.98 187.14 3.79 o 5 3 2 346.50 382.63 5.65 o 7 3 2 21.89 20.06 6.45 o 9 3 2 82.71 64.55 10.30 o -10 4 2 64.08 93.20 14.05 o -8 4 2 9.28 14.37 6.61 o -6 4 2 12.83 20.06 4.36 o -4 4 2 0.91 8.59 3.13 o -2 4 2 6163.20 6652.62 29.31 o 0 4 2 6707.86 7143.13 28.81 o 2 4 2 479.41 548.91 4.36 o 4 4 2 534.16 573.00 5.52 o 6 4 2 30.35 52.29 6.08 o 8 4 2 257.56 247.29 10.16 o -9 5 2 87.14 103.41 13.23 o -7 5 2 66.41 65.87 5.66 o -5 5 2 29.66 19.39 3.73 o -3 5 2 1401.87 1687.68 11.85 o -1 5 2 3493.03 3314.56 15.48 o 1 5 2 910.83 1171.27 6.55 o 3 5 2 4294.27 4382.51 20.98 o 5 5 2 1284.49 1265.61 10.95 o 7 5 2 2227.31 2151.93 22.28 o 9 5 2 350.08 364.03 13.83 o -8 6 2 1392.55 1374.47 18.74 o -6 6 2 480.36 446.41 8.43 o -4 6 2 4363.12 4541.77 25.95 o -2 6 2 559.73 476.82 5.59 o 0 6 2 11961.79 11933.30 54.80 o 2 6 2 3813.41 3877.86 17.07 o 4 6 2 4101.58 4144.72 24.03 o 6 6 2 1411.23 1469.24 15.92 o 8 6 2 1853.09 1819.78 22.19 o -9 7 2 282.64 284.77 12.43 o -7 7 2 332.52 358.10 9.73 o -5 7 2 1282.25 1267.63 11.95 o -3 7 2 2686.46 2522.26 15.62 o -1 7 2 2149.12 1955.87 11.31 o 1 7 2 2245.25 2420.25 13.63 o 3 7 2 2059.62 2103.97 12.28 o 5 7 2 781.08 800.46 9.46 o 7 7 2 426.75 418.75 11.64 o 9 7 2 116.68 101.35 12.68 o -8 8 2 72.17 79.71 10.10 o -6 8 2 32.75 39.23 4.61 o -4 8 2 471.26 457.28 7.26 o -2 8 2 2545.42 2644.76 14.68 o 0 8 2 2225.09 2283.28 14.08 o 2 8 2 265.34 262.59 4.80 o 4 8 2 2041.16 2080.87 14.55 o 6 8 2 81.99 88.30 6.94 o 8 8 2 0.46 5.32 8.56 o -9 9 2 40.63 37.38 10.54 o -7 9 2 138.99 125.99 9.13 o -5 9 2 24.11 28.64 4.23 o -3 9 2 0.57 5.91 2.74 o -1 9 2 479.15 458.69 6.92 o 1 9 2 2191.56 2375.09 14.61 o 3 9 2 1788.66 1796.62 11.95 o 5 9 2 1576.47 1543.00 14.77 o 7 9 2 619.34 585.75 16.60 o -8 10 2 357.47 367.82 16.93 o -6 10 2 22.46 29.37 5.53 o -4 10 2 321.57 342.36 7.76 o -2 10 2 315.40 305.19 8.33 o 0 10 2 1829.66 1830.99 12.11 o 2 10 2 486.37 517.58 7.17 o 4 10 2 507.16 507.30 8.69 o 6 10 2 76.93 87.27 8.12 o 8 10 2 769.41 749.53 19.96 o -7 11 2 388.12 393.39 16.49 o -5 11 2 294.67 294.49 7.77 o -3 11 2 87.62 83.33 5.02 o -1 11 2 1986.08 2011.68 15.61 o 1 11 2 1918.93 2022.37 15.18 o 3 11 2 1396.31 1413.71 12.80 o 5 11 2 206.90 233.65 8.76 o 7 11 2 760.87 766.63 18.82 o -8 12 2 342.47 300.53 14.55 o -6 12 2 167.72 163.51 8.99 o -4 12 2 3109.18 3053.97 23.21 o -2 12 2 2845.15 2979.88 20.00 o 0 12 2 3651.68 3816.71 24.49 o 2 12 2 1271.26 1312.15 12.40 o 4 12 2 5715.03 5580.00 33.76 o 6 12 2 956.87 953.02 17.64 o -7 13 2 341.27 365.66 17.34 o -5 13 2 550.63 563.57 13.35 o -3 13 2 956.86 966.48 12.38 o -1 13 2 326.86 314.70 8.13 o 1 13 2 2264.01 2239.03 18.83 o 3 13 2 127.94 146.49 7.52 o 5 13 2 1.70 10.69 6.91 o 7 13 2 9.98 16.01 10.52 o -6 14 2 447.41 404.79 14.98 o -4 14 2 30.86 31.45 6.31 o -2 14 2 877.61 875.02 12.88 o 0 14 2 211.25 210.86 7.01 o 2 14 2 140.61 138.29 6.95 o 4 14 2 6.61 5.51 5.64 o 6 14 2 21.74 28.62 10.56 o -7 15 2 21.49 34.61 12.33 o -5 15 2 3.06 3.91 7.84 o -3 15 2 15.45 18.12 5.92 o -1 15 2 503.79 466.81 10.08 o 1 15 2 303.11 279.99 11.13 o 3 15 2 515.86 503.90 11.69 o 5 15 2 76.82 90.62 10.53 o -6 16 2 49.35 45.85 9.67 o -4 16 2 120.08 122.22 10.08 o -2 16 2 44.91 50.00 6.73 o 0 16 2 1115.37 1100.43 14.32 o 2 16 2 114.55 132.12 7.76 o 4 16 2 889.78 841.58 16.44 o -5 17 2 253.29 289.16 13.33 o -3 17 2 300.89 291.72 15.22 o -1 17 2 172.59 202.23 9.38 o 1 17 2 738.23 767.13 15.88 o 3 17 2 210.24 216.97 10.64 o 5 17 2 4.01 8.25 9.83 o -4 18 2 411.83 457.40 15.41 o -2 18 2 1367.31 1405.57 19.72 o 0 18 2 580.66 544.63 22.42 o 2 18 2 391.75 419.59 13.18 o 4 18 2 675.77 715.76 22.62 o -3 19 2 452.55 426.25 16.25 o -1 19 2 147.49 181.07 10.59 o 1 19 2 363.26 407.86 13.32 o 3 19 2 44.41 61.18 9.39 o 0 20 2 11.59 23.60 9.33 o -9 1 3 662.90 627.65 22.65 o -7 1 3 2814.68 2636.83 18.89 o -5 1 3 1188.23 1134.98 8.74 o -3 1 3 110.87 112.05 2.67 o -1 1 3 11171.76 11255.16 48.54 o 1 1 3 23130.12 23702.56 97.73 o 3 1 3 3225.79 3416.34 20.29 o 5 1 3 1582.65 1523.45 16.06 o 7 1 3 2083.79 2040.99 22.66 o 9 1 3 763.32 752.03 19.72 o -10 2 3 1376.25 1509.08 47.71 o -8 2 3 1021.42 1041.22 15.50 o -6 2 3 6.94 5.30 3.36 o -4 2 3 1938.67 1934.38 12.90 o -2 2 3 45.41 79.60 2.71 o 0 2 3 7825.17 8303.47 39.10 o 2 2 3 336.45 282.82 3.12 o 4 2 3 5620.44 5554.38 25.69 o 6 2 3 2169.13 2254.69 19.60 o 8 2 3 1075.64 1101.13 20.58 o -9 3 3 638.99 588.91 16.60 o -7 3 3 1264.65 1150.06 11.79 o -5 3 3 2027.70 1829.35 12.75 o -3 3 3 5.28 4.18 2.63 o -1 3 3 6990.01 6789.02 29.41 o 1 3 3 2961.15 2708.81 12.16 o 3 3 3 6006.23 5820.16 23.69 o 5 3 3 4005.41 3943.89 23.52 o 7 3 3 2873.02 2755.61 25.55 o 9 3 3 249.48 239.72 15.94 o -10 4 3 110.37 123.41 15.24 o -8 4 3 764.52 769.88 13.37 o -6 4 3 125.76 124.74 5.21 o -4 4 3 130.25 73.24 3.11 o -2 4 3 801.44 958.75 7.28 o 0 4 3 229.41 205.75 3.69 o 2 4 3 501.36 370.75 3.72 o 4 4 3 521.74 397.61 5.13 o 6 4 3 197.40 218.20 8.33 o 8 4 3 779.76 755.21 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