#------------------------------------------------------------------------------ #$Date: 2020-07-25 08:04:38 +0300 (Sat, 25 Jul 2020) $ #$Revision: 254580 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022213.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_2022213 _cell_angle_alpha 90.000 _cell_angle_beta 127.027 _cell_angle_gamma 90.000 _cell_length_a 18.9621 _cell_length_b 5.9225 _cell_length_c 11.6649 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7788 _cod_data_source_file qs3092Isup2.hkl _cod_data_source_block I _shelx_title ' Cl in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.20 _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 4 0 0 13209.31 12640.15 405.25 o 6 0 0 1154.67 1010.27 22.95 o 8 0 0 1117.25 1335.57 24.92 o 10 0 0 4614.94 4501.76 82.07 o 12 0 0 2052.51 2156.24 40.19 o 14 0 0 13.83 28.86 3.33 o 16 0 0 995.74 984.54 34.84 o 18 0 0 117.28 134.76 8.06 o 1 1 0 4071.60 4058.35 63.65 o 3 1 0 1030.46 1081.99 19.74 o 5 1 0 273.47 258.17 4.50 o 7 1 0 1359.71 1543.31 24.81 o 9 1 0 860.04 875.58 16.88 o 11 1 0 81.27 71.19 7.48 o 13 1 0 1273.42 1189.65 20.02 o 15 1 0 359.02 396.48 9.17 o 17 1 0 196.87 193.02 10.01 o 19 1 0 0.44 -0.83 1.94 o 0 2 0 7194.88 7590.53 191.52 o 2 2 0 806.11 801.45 12.97 o 4 2 0 4814.24 4651.21 72.62 o 6 2 0 204.73 296.82 5.32 o 8 2 0 1169.59 1209.95 22.88 o 10 2 0 1026.31 918.43 17.86 o 12 2 0 555.47 539.90 16.09 o 14 2 0 1800.84 1851.10 35.40 o 16 2 0 97.04 120.13 5.29 o 18 2 0 302.86 330.21 15.03 o 1 3 0 1021.90 915.54 15.03 o 3 3 0 157.36 150.94 3.04 o 5 3 0 265.43 218.88 4.92 o 7 3 0 2407.98 2529.73 46.29 o 9 3 0 3792.59 3706.79 83.32 o 11 3 0 731.22 738.20 18.48 o 13 3 0 1487.36 1399.34 33.35 o 15 3 0 17.85 16.28 2.38 o 17 3 0 15.87 20.00 4.16 o 0 4 0 1.88 0.14 0.59 o 2 4 0 56.14 65.38 1.91 o 4 4 0 205.80 253.14 5.83 o 6 4 0 13.90 13.80 1.46 o 8 4 0 406.72 375.73 8.34 o 10 4 0 833.12 783.26 19.80 o 12 4 0 540.62 501.07 13.76 o 14 4 0 69.72 64.90 3.80 o 16 4 0 15.91 8.83 3.33 o 1 5 0 1934.59 1936.83 36.05 o 3 5 0 36.34 49.40 4.97 o 5 5 0 2374.52 2389.99 44.30 o 7 5 0 346.81 351.65 8.13 o 9 5 0 386.55 376.72 11.00 o 11 5 0 1134.12 1142.12 28.28 o 13 5 0 34.97 38.14 3.20 o 0 6 0 272.96 298.53 12.53 o 2 6 0 340.71 351.80 14.77 o 4 6 0 55.02 57.18 2.66 o 6 6 0 67.89 59.89 5.00 o 8 6 0 24.62 20.01 2.33 o 10 6 0 4.48 1.94 1.94 o 1 7 0 236.72 243.05 8.07 o 3 7 0 198.83 215.82 7.37 o 5 7 0 50.64 40.53 4.72 o 7 7 0 0.00 -0.51 1.26 o -19 1 1 387.21 392.70 17.00 o -17 1 1 652.36 648.06 17.11 o -15 1 1 178.42 177.83 4.97 o -13 1 1 498.00 501.89 9.10 o -11 1 1 2335.85 2232.20 60.08 o -9 1 1 3840.91 3951.69 55.93 o -7 1 1 11210.35 10975.63 441.85 o -5 1 1 1700.89 1774.58 28.21 o -3 1 1 854.43 1093.51 17.43 o -1 1 1 344.55 332.04 5.49 o 1 1 1 3220.94 3433.74 53.73 o 3 1 1 14703.84 15009.39 935.46 o 5 1 1 426.81 381.23 6.56 o 7 1 1 3415.71 3090.99 104.31 o 9 1 1 55.30 55.06 3.65 o 11 1 1 1733.71 1671.26 31.57 o 13 1 1 1960.07 1993.21 37.60 o 15 1 1 210.53 205.32 10.02 o 17 1 1 543.12 580.74 22.89 o -18 2 1 596.12 663.90 18.17 o -16 2 1 0.38 -0.69 0.98 o -14 2 1 274.02 276.98 6.70 o -12 2 1 218.30 209.32 4.50 o -10 2 1 5.52 4.17 0.68 o -8 2 1 2394.70 2354.27 43.43 o -6 2 1 217.09 251.92 5.35 o -4 2 1 984.09 1021.23 16.36 o -2 2 1 1979.33 2159.89 34.02 o 0 2 1 148.69 151.84 3.37 o 2 2 1 11003.33 11418.66 271.57 o 4 2 1 164.23 158.56 2.69 o 6 2 1 656.45 626.63 10.47 o 8 2 1 284.85 281.15 6.19 o 10 2 1 197.97 183.34 5.78 o 12 2 1 599.34 601.93 15.49 o 14 2 1 199.32 209.99 6.93 o 16 2 1 174.34 173.50 6.81 o -17 3 1 198.53 218.21 19.47 o -15 3 1 5.74 7.84 1.17 o -13 3 1 2.08 0.94 0.92 o -11 3 1 346.85 356.25 9.81 o -9 3 1 379.87 384.41 8.06 o -7 3 1 2598.67 2692.30 49.02 o -5 3 1 378.72 397.08 6.90 o -3 3 1 1209.91 1234.10 19.89 o -1 3 1 0.80 -0.13 0.30 o 1 3 1 3368.24 3375.82 53.13 o 3 3 1 1754.60 1772.20 28.32 o 5 3 1 7.27 8.71 1.40 o 7 3 1 407.78 380.52 8.09 o 9 3 1 375.20 368.12 10.13 o 11 3 1 589.14 546.45 14.40 o 13 3 1 755.35 757.88 19.45 o 15 3 1 26.89 31.53 2.80 o -16 4 1 143.07 145.60 4.80 o -14 4 1 651.46 633.80 13.80 o -12 4 1 1296.58 1181.49 28.67 o -10 4 1 52.02 43.32 2.72 o -8 4 1 1871.20 1813.87 33.87 o -6 4 1 951.83 953.86 18.47 o -4 4 1 142.16 141.53 3.73 o -2 4 1 2373.54 2419.14 38.53 o 0 4 1 541.74 579.93 10.05 o 2 4 1 3099.23 3028.16 55.23 o 4 4 1 500.29 480.52 10.00 o 6 4 1 1300.52 1223.79 23.40 o 8 4 1 14.12 15.17 1.33 o 10 4 1 40.05 43.48 3.12 o 12 4 1 229.87 251.05 13.22 o 14 4 1 124.67 134.91 5.61 o -15 5 1 0.77 1.73 1.26 o -13 5 1 97.89 94.36 4.67 o -11 5 1 8.02 5.96 2.50 o -9 5 1 3.23 3.76 1.26 o -7 5 1 230.53 229.04 5.76 o -5 5 1 781.29 788.24 15.76 o -3 5 1 174.53 177.16 4.71 o -1 5 1 1.81 2.16 0.74 o 1 5 1 19.65 21.18 1.60 o 3 5 1 8.09 7.56 1.10 o 5 5 1 198.44 197.02 5.17 o 7 5 1 153.95 151.44 4.46 o 9 5 1 217.06 212.30 9.18 o 11 5 1 0.78 3.94 2.50 o 13 5 1 26.60 19.98 3.33 o -12 6 1 155.61 141.20 7.78 o -10 6 1 2.86 3.53 1.46 o -8 6 1 334.01 323.72 10.02 o -6 6 1 46.44 42.58 4.47 o -4 6 1 76.57 82.38 3.20 o -2 6 1 186.16 188.09 6.29 o 0 6 1 0.65 2.95 1.39 o 2 6 1 2114.97 2139.49 40.24 o 4 6 1 23.22 25.52 2.03 o 6 6 1 1232.18 1194.08 23.65 o 8 6 1 290.49 305.27 9.82 o 10 6 1 80.08 98.59 6.39 o -7 7 1 295.28 298.28 9.84 o -5 7 1 35.52 41.64 4.72 o -3 7 1 401.10 438.32 12.32 o -1 7 1 14.90 13.02 2.50 o 1 7 1 8.51 6.14 1.66 o 3 7 1 26.61 28.73 2.75 o 5 7 1 19.45 17.65 2.25 o -20 0 2 335.80 385.23 16.43 o -18 0 2 1364.54 1341.01 46.28 o -16 0 2 2917.01 2877.81 94.38 o -14 0 2 3881.25 3745.01 96.80 o -12 0 2 59.31 103.76 3.73 o -10 0 2 3387.20 3267.57 72.46 o -8 0 2 3133.71 3066.64 55.82 o -6 0 2 14893.01 14315.11 329.90 o -4 0 2 1608.27 1498.56 33.95 o -2 0 2 3262.03 3115.45 99.77 o 0 0 2 3289.15 2785.40 89.42 o 2 0 2 1893.60 1956.74 63.14 o 4 0 2 16089.13 13472.15 430.85 o 6 0 2 493.25 424.56 15.15 o 8 0 2 5948.18 5801.99 185.50 o 10 0 2 965.37 944.56 22.40 o 12 0 2 1773.19 1702.32 54.31 o 14 0 2 1446.36 1489.34 50.85 o 16 0 2 222.75 265.67 12.24 o -21 1 2 17.90 9.44 2.78 o -19 1 2 13.23 17.18 2.25 o -17 1 2 389.30 360.62 8.69 o -15 1 2 44.26 43.16 2.23 o -13 1 2 350.81 362.62 6.81 o -11 1 2 812.36 846.09 21.11 o -9 1 2 266.88 321.49 5.16 o -7 1 2 695.06 749.86 11.04 o -5 1 2 11310.08 11144.59 445.05 o -3 1 2 300.16 269.50 11.18 o -1 1 2 22658.83 25516.34 957.67 o 1 1 2 43.85 56.31 1.34 o 3 1 2 338.99 322.37 9.24 o 5 1 2 2241.76 2224.55 41.04 o 7 1 2 727.43 848.08 16.40 o 9 1 2 47.03 53.26 1.72 o 11 1 2 128.72 129.13 4.71 o 13 1 2 505.78 512.97 13.50 o 15 1 2 320.71 313.91 13.93 o 17 1 2 24.36 30.81 4.16 o -20 2 2 194.97 176.58 10.01 o -18 2 2 10.01 11.66 1.96 o -16 2 2 526.18 513.49 11.49 o -14 2 2 1100.96 1040.08 17.71 o -12 2 2 798.50 841.43 14.39 o -10 2 2 2157.20 2099.04 33.86 o -8 2 2 980.26 1121.86 16.27 o -6 2 2 4255.13 4124.19 58.30 o -4 2 2 7680.51 7892.39 110.77 o -2 2 2 2672.47 2710.72 38.15 o 0 2 2 1929.23 1952.78 30.88 o 2 2 2 876.41 936.42 15.19 o 4 2 2 4325.64 4250.98 67.08 o 6 2 2 5041.08 5332.91 84.11 o 8 2 2 2219.53 2188.68 49.91 o 10 2 2 26.09 30.19 3.47 o 12 2 2 54.35 44.91 2.80 o 14 2 2 123.65 121.05 9.73 o 16 2 2 347.89 360.33 11.32 o -19 3 2 444.92 438.08 13.39 o -17 3 2 456.43 462.90 13.60 o -15 3 2 692.91 738.98 15.42 o -13 3 2 631.18 567.38 12.09 o -11 3 2 84.74 97.49 3.14 o -9 3 2 1565.18 1568.37 29.57 o -7 3 2 161.63 162.27 3.87 o -5 3 2 9900.08 9975.13 166.62 o -3 3 2 1184.31 1306.41 21.06 o -1 3 2 2794.33 2958.65 41.73 o 1 3 2 1038.13 1080.99 17.62 o 3 3 2 2211.82 2376.29 37.72 o 5 3 2 926.35 871.89 20.35 o 7 3 2 18.96 11.48 1.94 o 9 3 2 381.80 343.73 9.81 o 11 3 2 1447.85 1407.67 33.63 o 13 3 2 239.00 241.47 8.07 o 15 3 2 651.62 668.72 17.93 o -18 4 2 10.26 10.55 2.78 o -16 4 2 370.75 374.00 9.13 o -14 4 2 39.40 31.78 2.19 o -12 4 2 65.33 65.45 2.70 o -10 4 2 54.37 61.72 3.12 o -8 4 2 0.94 3.02 0.74 o -6 4 2 1448.94 1493.66 27.99 o -4 4 2 321.13 336.28 6.23 o -2 4 2 114.34 136.28 3.09 o 0 4 2 1599.98 1646.95 26.68 o 2 4 2 181.84 201.90 5.60 o 4 4 2 1247.03 1269.87 24.21 o 6 4 2 21.06 14.87 2.12 o 8 4 2 157.81 145.16 5.38 o 10 4 2 194.52 188.57 6.65 o 12 4 2 12.62 8.28 3.05 o 14 4 2 94.06 86.94 6.11 o -15 5 2 392.33 388.16 11.32 o -13 5 2 317.39 330.89 8.28 o -11 5 2 244.95 240.58 6.30 o -9 5 2 828.22 784.90 19.99 o -7 5 2 0.88 -0.92 0.92 o -5 5 2 1582.14 1525.63 29.15 o -3 5 2 6.74 8.21 1.20 o -1 5 2 856.26 870.41 17.14 o 1 5 2 104.30 89.47 3.21 o 3 5 2 18.92 18.67 1.54 o 5 5 2 698.29 709.08 14.64 o 7 5 2 52.82 56.33 2.73 o 9 5 2 1013.74 911.22 23.28 o 11 5 2 0.74 2.22 1.94 o -12 6 2 252.41 282.39 14.19 o -10 6 2 130.33 120.36 8.48 o -8 6 2 1.30 0.43 1.07 o -6 6 2 362.82 362.67 11.43 o -4 6 2 45.57 43.63 3.04 o -2 6 2 0.58 1.66 1.18 o 0 6 2 267.02 267.31 8.17 o 2 6 2 593.29 603.78 12.91 o 4 6 2 228.64 227.19 6.15 o 6 6 2 73.08 74.97 3.79 o 8 6 2 14.35 15.14 2.16 o -9 7 2 306.95 299.29 13.64 o -7 7 2 197.21 200.50 10.29 o -5 7 2 443.30 415.25 17.01 o -3 7 2 6.29 2.91 1.57 o -1 7 2 76.20 85.07 6.80 o 1 7 2 202.20 223.27 7.93 o 3 7 2 26.81 34.53 3.33 o 5 7 2 218.09 205.86 6.74 o -21 1 3 112.30 129.43 5.70 o -19 1 3 524.24 544.40 15.00 o -17 1 3 293.55 318.16 7.83 o -15 1 3 1024.10 1076.28 21.47 o -13 1 3 2156.27 2047.38 38.07 o -11 1 3 25.58 20.87 1.04 o -9 1 3 286.39 204.09 3.96 o -7 1 3 4775.73 4992.31 78.71 o -5 1 3 313.57 328.02 5.09 o -3 1 3 53455.71 56515.35 2455.47 o -1 1 3 0.66 0.68 0.44 o 1 1 3 10147.19 10259.63 340.22 o 3 1 3 19.99 7.41 2.01 o 5 1 3 12.20 5.18 0.68 o 7 1 3 2554.12 2456.33 45.54 o 9 1 3 1031.16 1033.70 24.69 o 11 1 3 1007.29 1076.15 25.93 o 13 1 3 305.18 315.79 9.34 o 15 1 3 264.82 292.22 13.36 o -20 2 3 16.93 16.61 2.45 o -18 2 3 134.95 119.96 4.15 o -16 2 3 1413.04 1328.65 26.33 o -14 2 3 991.28 984.51 16.74 o -12 2 3 1777.48 1750.23 28.58 o -10 2 3 563.11 588.58 10.22 o -8 2 3 68.36 40.71 0.96 o -6 2 3 104.70 102.07 2.22 o -4 2 3 48.89 75.74 1.72 o -2 2 3 125.57 93.60 2.41 o 0 2 3 66.26 79.23 1.87 o 2 2 3 564.98 553.97 9.44 o 4 2 3 66.41 78.94 2.36 o 6 2 3 2337.55 2354.34 53.55 o 8 2 3 71.01 72.44 4.17 o 10 2 3 1185.95 1131.61 27.38 o 12 2 3 119.82 123.13 4.98 o 14 2 3 14.35 7.41 1.66 o -19 3 3 18.01 17.11 2.40 o -17 3 3 669.03 625.28 17.20 o -15 3 3 21.66 21.47 1.71 o -13 3 3 1620.28 1550.69 25.76 o -11 3 3 222.44 205.48 5.11 o -9 3 3 2.98 1.33 0.64 o -7 3 3 465.34 385.45 9.72 o -5 3 3 44.35 67.80 2.57 o -3 3 3 920.13 909.53 13.36 o -1 3 3 285.12 288.57 5.33 o 1 3 3 136.25 108.14 2.53 o 3 3 3 0.13 0.78 0.71 o 5 3 3 1111.46 1048.04 25.05 o 7 3 3 360.46 356.14 9.93 o 9 3 3 109.39 99.30 4.31 o 11 3 3 330.76 343.55 10.31 o 13 3 3 0.95 5.87 1.53 o -18 4 3 41.43 43.03 5.00 o -16 4 3 299.87 301.08 7.66 o -14 4 3 369.65 400.43 9.36 o -12 4 3 1032.97 1033.73 20.56 o -10 4 3 1165.93 1147.63 22.47 o -8 4 3 962.12 961.57 18.90 o -6 4 3 179.99 176.55 3.78 o -4 4 3 1482.25 1455.81 23.69 o -2 4 3 1437.98 1400.06 22.89 o 0 4 3 985.19 1014.20 16.92 o 2 4 3 1850.06 1812.82 33.85 o 4 4 3 500.22 521.57 11.01 o 6 4 3 1632.81 1596.06 37.69 o 8 4 3 1874.80 1818.88 42.86 o 10 4 3 558.14 535.18 14.78 o 12 4 3 279.31 257.20 11.69 o -17 5 3 1.35 0.34 1.26 o -15 5 3 129.50 120.83 4.25 o -13 5 3 1.94 1.72 1.04 o -11 5 3 22.03 18.62 1.65 o -9 5 3 48.62 38.50 2.93 o -7 5 3 789.30 779.69 19.52 o -5 5 3 145.93 141.38 8.20 o -3 5 3 138.27 149.11 4.17 o -1 5 3 45.84 44.73 2.19 o 1 5 3 89.24 82.93 3.83 o 3 5 3 7.53 5.55 1.06 o 5 5 3 356.66 341.01 8.08 o 7 5 3 240.40 233.57 8.91 o 9 5 3 19.57 24.08 2.53 o 11 5 3 0.70 -1.39 1.39 o -14 6 3 469.25 487.24 18.97 o -12 6 3 400.72 397.48 17.98 o -10 6 3 35.54 37.01 7.77 o -8 6 3 1035.04 1050.95 26.19 o -6 6 3 290.94 290.99 9.05 o -4 6 3 1045.26 1110.38 26.54 o -2 6 3 417.15 424.80 11.74 o 0 6 3 21.56 26.09 2.36 o 2 6 3 229.33 250.86 6.63 o 4 6 3 93.35 90.27 3.51 o 6 6 3 112.55 116.35 4.90 o 8 6 3 189.77 181.85 9.45 o -9 7 3 6.23 6.27 3.05 o -7 7 3 9.52 9.44 2.78 o -5 7 3 61.43 70.53 5.55 o -3 7 3 163.19 179.39 6.58 o -1 7 3 15.36 14.73 2.16 o 1 7 3 349.55 338.60 10.24 o 3 7 3 0.08 0.64 1.26 o -22 0 4 619.17 583.37 23.19 o -20 0 4 90.67 88.61 6.39 o -18 0 4 116.72 95.32 6.11 o -16 0 4 171.58 177.48 5.90 o -14 0 4 324.30 313.19 8.78 o -12 0 4 7058.59 7252.86 163.36 o -10 0 4 4856.59 4826.75 109.07 o -8 0 4 1459.28 1512.80 34.94 o -6 0 4 13423.58 13581.03 308.52 o -4 0 4 2668.58 2562.88 82.53 o -2 0 4 14671.22 14421.11 465.40 o 0 0 4 10383.48 9820.67 314.09 o 2 0 4 64.81 79.48 4.17 o 4 0 4 4352.00 4171.63 134.02 o 6 0 4 551.26 626.39 22.41 o 8 0 4 458.86 452.65 17.04 o 10 0 4 1797.67 1815.51 41.97 o 12 0 4 22.51 26.92 3.33 o -21 1 4 121.14 145.12 8.20 o -19 1 4 403.54 398.42 11.54 o -17 1 4 104.11 99.18 3.47 o -15 1 4 119.15 117.08 3.69 o -13 1 4 845.20 896.52 17.83 o -11 1 4 345.84 334.37 5.45 o -9 1 4 563.20 576.27 8.77 o -7 1 4 282.60 271.78 4.71 o -5 1 4 4532.33 4615.05 72.75 o -3 1 4 2353.64 2441.02 38.45 o -1 1 4 650.83 583.08 11.41 o 1 1 4 224.72 248.86 5.47 o 3 1 4 1013.50 1064.18 20.33 o 5 1 4 110.82 138.88 5.21 o 7 1 4 12.09 16.36 1.16 o 9 1 4 829.92 838.74 21.05 o 11 1 4 64.56 63.67 3.32 o 13 1 4 192.11 193.00 9.18 o -20 2 4 853.57 901.29 19.08 o -18 2 4 5.07 5.97 1.22 o -16 2 4 145.59 159.83 4.74 o -14 2 4 418.55 452.81 8.42 o -12 2 4 25.19 17.55 1.12 o -10 2 4 6201.18 6295.56 88.87 o -8 2 4 856.37 922.89 13.51 o -6 2 4 495.14 504.55 8.63 o -4 2 4 203.35 250.99 4.59 o -2 2 4 1033.37 990.23 16.14 o 0 2 4 4102.86 4156.76 58.63 o 2 2 4 1905.95 1964.40 36.58 o 4 2 4 472.76 445.07 9.41 o 6 2 4 50.71 43.14 2.45 o 8 2 4 1175.21 1133.44 27.29 o 10 2 4 1805.53 1844.11 43.22 o 12 2 4 468.33 480.39 13.38 o 14 2 4 230.17 266.46 8.83 o -21 3 4 550.71 574.20 23.17 o -19 3 4 0.25 -1.18 1.18 o -17 3 4 55.90 59.27 14.58 o -15 3 4 1551.68 1483.84 24.87 o -13 3 4 57.81 63.98 2.13 o -11 3 4 2872.01 2830.77 45.60 o -9 3 4 32.61 27.68 1.62 o -7 3 4 52.07 42.53 1.43 o -5 3 4 1941.04 1996.13 31.89 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