#------------------------------------------------------------------------------ #$Date: 2020-05-16 08:28:11 +0300 (Sat, 16 May 2020) $ #$Revision: 252093 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243389.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_2243389 _cell_angle_alpha 90.000 _cell_angle_beta 99.030 _cell_angle_gamma 90.000 _cell_length_a 9.1930 _cell_length_b 13.5080 _cell_length_c 13.3651 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file zl2781compound2sup3.hkl _cod_data_source_block compound2 _shelx_title ' Compound2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.64 _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 21041.56 21532.47 117.90 o 4 0 0 34.44 24.84 3.88 o 6 0 0 7911.93 7760.18 59.63 o 8 0 0 7517.87 7671.35 80.83 o 10 0 0 4389.51 4476.48 73.88 o 12 0 0 41.67 15.12 19.52 o 1 1 0 9073.83 9284.83 34.35 o 3 1 0 278.76 219.91 4.17 o 5 1 0 3794.74 3820.05 26.22 o 7 1 0 73.27 82.68 7.13 o 9 1 0 185.97 184.66 12.65 o 11 1 0 1169.96 1204.58 30.63 o 0 2 0 1458.78 1475.61 14.92 o 2 2 0 935.98 930.47 7.04 o 4 2 0 336.34 319.66 5.69 o 6 2 0 227.83 225.48 7.28 o 8 2 0 277.79 284.77 14.28 o 10 2 0 51.54 48.86 12.72 o 12 2 0 23.32 39.62 14.56 o 1 3 0 5370.37 5438.66 23.76 o 3 3 0 3775.15 4138.83 19.50 o 5 3 0 273.78 256.39 6.61 o 7 3 0 441.64 414.40 10.83 o 9 3 0 5.19 21.21 9.58 o 11 3 0 229.08 249.86 18.00 o 0 4 0 105392.91 105837.84 721.30 o 2 4 0 12.14 4.45 2.76 o 4 4 0 2294.59 2786.42 16.32 o 6 4 0 393.20 339.69 7.87 o 8 4 0 524.97 561.57 17.39 o 10 4 0 1081.62 1167.70 27.53 o 1 5 0 19648.91 19549.13 77.57 o 3 5 0 972.31 898.76 8.37 o 5 5 0 3530.58 3510.57 20.69 o 7 5 0 185.82 175.13 8.67 o 9 5 0 1362.67 1324.37 25.97 o 11 5 0 1184.01 1288.01 32.66 o 0 6 0 565.40 705.84 20.68 o 2 6 0 91.14 71.79 4.10 o 4 6 0 275.60 272.22 6.16 o 6 6 0 95.26 96.98 5.93 o 8 6 0 77.52 92.60 9.54 o 10 6 0 26.63 39.26 11.73 o 1 7 0 9018.65 9811.21 47.19 o 3 7 0 412.81 450.79 7.56 o 5 7 0 643.45 621.59 9.73 o 7 7 0 0.09 11.12 6.58 o 9 7 0 131.28 126.36 12.85 o 11 7 0 127.82 104.76 16.04 o 0 8 0 25775.98 27286.57 191.15 o 2 8 0 684.62 738.60 10.07 o 4 8 0 422.53 443.84 8.44 o 6 8 0 747.24 734.61 11.55 o 8 8 0 88.76 94.75 10.60 o 10 8 0 1181.06 1263.33 29.32 o 1 9 0 8192.02 8451.82 51.18 o 3 9 0 23.21 30.58 4.51 o 5 9 0 427.04 406.68 9.27 o 7 9 0 292.91 286.49 12.44 o 9 9 0 1091.46 1038.50 24.75 o 0 10 0 1079.87 1002.12 32.72 o 2 10 0 4255.23 4115.25 30.82 o 4 10 0 6141.96 5997.48 41.41 o 6 10 0 1945.21 1919.76 24.71 o 8 10 0 805.83 815.69 23.28 o 10 10 0 854.05 849.66 28.48 o 1 11 0 868.59 919.76 15.65 o 3 11 0 966.71 967.51 16.71 o 5 11 0 4.49 -2.31 7.36 o 7 11 0 355.08 363.29 17.22 o 9 11 0 31.64 18.21 12.86 o 0 12 0 5520.33 5825.49 60.60 o 2 12 0 38.26 29.76 7.31 o 4 12 0 46.59 41.57 7.86 o 6 12 0 4.46 -1.15 8.19 o 8 12 0 40.87 49.74 12.91 o 1 13 0 1524.05 1493.44 21.62 o 3 13 0 104.89 122.44 9.47 o 5 13 0 349.15 327.08 16.04 o 7 13 0 32.34 30.50 12.27 o 0 14 0 36.52 53.12 13.67 o 2 14 0 567.10 571.17 17.11 o 4 14 0 690.44 633.01 17.94 o 6 14 0 162.53 150.38 16.00 o 1 15 0 142.88 130.76 12.35 o 3 15 0 1091.82 1106.02 24.88 o 5 15 0 124.16 130.13 16.96 o 0 16 0 2252.84 2146.49 70.69 o 2 16 0 14.14 24.53 12.06 o 4 16 0 58.87 76.17 18.67 o 1 17 0 185.65 165.01 15.71 o 3 17 0 289.09 319.31 20.59 o 0 18 0 571.34 622.66 35.41 o -11 1 1 884.52 974.39 28.17 o -9 1 1 592.59 601.72 20.19 o -7 1 1 224.48 244.55 8.35 o -5 1 1 351.50 296.65 6.03 o -3 1 1 2308.43 2448.25 13.85 o -1 1 1 22798.50 22753.02 89.35 o 1 1 1 8156.96 8042.80 34.83 o 3 1 1 8.01 2.19 2.38 o 5 1 1 974.31 965.63 9.96 o 7 1 1 696.03 650.66 13.89 o 9 1 1 2234.70 2176.72 34.08 o 11 1 1 17.99 22.33 13.10 o -12 2 1 1552.54 1677.50 36.78 o -10 2 1 1731.05 1838.28 31.41 o -8 2 1 331.35 277.47 11.57 o -6 2 1 7379.12 7488.16 39.46 o -4 2 1 2569.27 2611.85 15.39 o -2 2 1 128.55 96.55 3.29 o 0 2 1 19027.15 19356.46 77.05 o 2 2 1 17813.13 17346.79 67.66 o 4 2 1 18949.19 19807.29 83.75 o 6 2 1 186.72 201.62 5.68 o 8 2 1 1428.94 1288.62 23.37 o 10 2 1 2736.60 2693.62 42.97 o -11 3 1 771.35 832.44 26.96 o -9 3 1 457.73 505.55 17.86 o -7 3 1 256.49 241.22 8.15 o -5 3 1 214.69 136.06 5.01 o -3 3 1 472.51 642.18 6.32 o -1 3 1 18668.22 18749.09 73.61 o 1 3 1 2728.43 2702.65 14.57 o 3 3 1 27.85 7.15 2.78 o 5 3 1 1688.08 1443.40 12.24 o 7 3 1 916.16 895.22 15.39 o 9 3 1 1472.59 1479.74 26.41 o 11 3 1 9.04 2.02 13.57 o -10 4 1 133.94 114.56 12.89 o -8 4 1 198.55 207.13 10.78 o -6 4 1 230.68 236.14 7.77 o -4 4 1 945.82 1025.58 8.52 o -2 4 1 1256.17 1173.09 9.27 o 0 4 1 105.15 72.95 3.87 o 2 4 1 206.69 222.42 4.46 o 4 4 1 577.88 564.19 7.61 o 6 4 1 323.59 327.10 14.58 o 8 4 1 169.43 166.28 11.63 o 10 4 1 162.10 170.55 15.29 o -11 5 1 645.63 668.27 25.25 o -9 5 1 3.79 1.57 9.38 o -7 5 1 135.23 115.18 7.06 o -5 5 1 11.81 15.90 3.61 o -3 5 1 2356.01 2592.99 16.64 o -1 5 1 3258.09 3207.35 18.88 o 1 5 1 636.94 586.16 6.85 o 3 5 1 123.23 139.81 4.38 o 5 5 1 225.42 224.34 5.85 o 7 5 1 18.68 9.35 6.71 o 9 5 1 591.25 616.36 23.17 o 11 5 1 0.81 -0.15 12.87 o -10 6 1 1376.31 1399.87 27.40 o -8 6 1 57.14 54.16 9.36 o -6 6 1 5115.53 4959.62 29.22 o -4 6 1 100.72 93.44 4.31 o -2 6 1 408.91 389.56 7.34 o 0 6 1 27166.64 28995.02 133.73 o 2 6 1 5222.43 5292.09 30.00 o 4 6 1 5025.12 5303.95 29.71 o 6 6 1 338.36 335.14 8.58 o 8 6 1 3181.26 2976.88 35.06 o 10 6 1 2310.80 2216.86 38.33 o -11 7 1 1844.17 1992.79 36.24 o -9 7 1 298.90 351.35 16.84 o -7 7 1 99.38 131.73 7.07 o -5 7 1 2244.55 2276.73 16.35 o -3 7 1 2682.46 2381.49 16.89 o -1 7 1 7830.20 7598.27 42.14 o 1 7 1 1047.30 867.51 11.64 o 3 7 1 4071.50 4032.26 23.44 o 5 7 1 5602.41 5426.71 31.94 o 7 7 1 740.31 746.64 16.91 o 9 7 1 662.04 690.72 21.96 o 11 7 1 355.98 376.55 21.82 o -10 8 1 193.99 194.82 15.40 o -8 8 1 1174.48 1183.06 25.94 o -6 8 1 773.26 718.56 11.28 o -4 8 1 1039.08 1015.82 11.49 o -2 8 1 2693.09 2626.22 18.59 o 0 8 1 2455.15 2484.29 19.55 o 2 8 1 1026.64 1033.54 11.10 o 4 8 1 270.55 260.15 6.85 o 6 8 1 882.03 874.28 14.80 o 8 8 1 1234.52 1206.93 23.43 o 10 8 1 274.66 283.79 17.49 o -9 9 1 34.83 35.32 10.47 o -7 9 1 245.50 232.52 11.26 o -5 9 1 6.35 5.40 4.31 o -3 9 1 1895.23 1944.81 16.52 o -1 9 1 774.32 822.36 11.27 o 1 9 1 211.77 223.07 7.11 o 3 9 1 5.84 21.48 4.50 o 5 9 1 10.53 14.29 5.50 o 7 9 1 99.21 105.15 9.99 o 9 9 1 219.61 199.78 15.20 o -10 10 1 111.33 122.47 18.22 o -8 10 1 192.00 191.10 14.22 o -6 10 1 339.56 319.11 11.41 o -4 10 1 1578.47 1565.65 18.93 o -2 10 1 535.78 502.77 12.06 o 0 10 1 2775.07 2949.35 25.88 o 2 10 1 26.19 33.59 5.79 o 4 10 1 4.53 11.78 6.11 o 6 10 1 234.80 215.98 11.28 o 8 10 1 670.26 664.27 23.22 o -9 11 1 150.18 158.52 15.94 o -7 11 1 3.83 -2.45 9.07 o -5 11 1 1285.32 1282.75 22.36 o -3 11 1 1556.09 1409.92 18.40 o -1 11 1 2190.18 2313.15 23.87 o 1 11 1 69.05 91.73 7.81 o 3 11 1 1483.28 1582.50 20.77 o 5 11 1 3219.65 3058.78 37.73 o 7 11 1 284.01 267.41 16.67 o 9 11 1 282.70 251.92 18.48 o -8 12 1 1188.41 1208.18 29.91 o -6 12 1 874.42 925.87 20.72 o -4 12 1 775.33 803.05 16.84 o -2 12 1 2234.15 2012.78 24.92 o 0 12 1 1678.99 1565.05 20.90 o 2 12 1 843.60 814.83 16.37 o 4 12 1 256.67 239.52 10.85 o 6 12 1 985.31 977.83 24.00 o 8 12 1 1184.84 1184.05 30.20 o -7 13 1 79.68 65.63 13.22 o -5 13 1 0.54 6.81 8.24 o -3 13 1 1043.05 1063.49 19.30 o -1 13 1 269.03 235.65 11.85 o 1 13 1 214.29 176.64 10.16 o 3 13 1 18.86 20.47 7.75 o 5 13 1 1.94 -0.14 9.08 o 7 13 1 16.80 21.20 12.28 o -6 14 1 244.85 249.53 21.03 o -4 14 1 77.01 83.26 10.44 o -2 14 1 0.43 0.25 7.84 o 0 14 1 1161.89 1170.51 21.85 o 2 14 1 157.92 168.57 10.74 o 4 14 1 459.54 448.34 17.22 o 6 14 1 6.80 -1.82 12.90 o -5 15 1 23.56 27.28 13.30 o -3 15 1 57.65 40.49 10.53 o -1 15 1 937.69 979.93 25.30 o 1 15 1 1.68 -5.43 10.21 o 3 15 1 21.21 25.89 10.68 o 5 15 1 394.65 402.97 23.81 o -4 16 1 1958.21 2087.82 43.89 o -2 16 1 1873.53 1931.87 32.87 o 0 16 1 540.03 575.50 22.24 o 2 16 1 704.39 720.87 24.10 o 4 16 1 1233.60 1295.49 40.92 o -3 17 1 1373.43 1338.18 31.68 o -1 17 1 289.94 368.79 20.11 o 1 17 1 290.08 331.76 19.72 o 3 17 1 89.19 89.97 15.90 o 0 18 1 37.55 18.34 36.68 o -12 0 2 977.11 1111.33 44.55 o -10 0 2 2235.45 2188.75 44.15 o -8 0 2 7300.65 7270.33 71.28 o -6 0 2 22783.18 22795.85 141.63 o -4 0 2 2827.66 3029.11 27.24 o -2 0 2 22875.12 23742.70 131.29 o 0 0 2 12040.44 12834.91 70.67 o 2 0 2 27452.96 28157.40 192.22 o 4 0 2 44924.36 46486.07 311.78 o 6 0 2 3514.00 3505.19 37.58 o 8 0 2 4384.39 4197.50 84.24 o 10 0 2 4266.86 4244.89 73.04 o -11 1 2 734.33 759.06 27.83 o -9 1 2 45.95 54.21 8.97 o -7 1 2 2196.17 2214.60 20.67 o -5 1 2 1246.74 1239.03 11.44 o -3 1 2 367.81 319.13 6.38 o -1 1 2 180.72 190.90 4.75 o 1 1 2 6097.13 6154.74 27.21 o 3 1 2 12839.50 12976.90 59.73 o 5 1 2 3700.76 3695.03 26.04 o 7 1 2 19.24 9.28 5.80 o 9 1 2 370.24 400.32 18.15 o 11 1 2 549.59 558.58 23.80 o -12 2 2 36.41 39.20 14.55 o -10 2 2 28.66 29.21 10.63 o -8 2 2 151.47 151.19 9.18 o -6 2 2 371.37 339.56 7.25 o -4 2 2 602.01 552.95 7.35 o -2 2 2 579.08 632.10 6.47 o 0 2 2 1837.95 1820.54 11.03 o 2 2 2 818.60 829.72 7.72 o 4 2 2 134.50 146.48 3.83 o 6 2 2 415.49 396.51 9.42 o 8 2 2 260.80 260.14 13.16 o 10 2 2 23.35 26.31 11.98 o -11 3 2 103.19 107.19 14.88 o -9 3 2 16.24 5.71 8.07 o -7 3 2 1042.50 993.80 12.80 o -5 3 2 17.76 18.48 3.80 o -3 3 2 2730.09 2872.35 15.83 o -1 3 2 625.78 697.31 6.64 o 1 3 2 8951.45 9331.93 41.22 o 3 3 2 2950.17 3003.54 16.19 o 5 3 2 500.01 556.19 7.10 o 7 3 2 313.68 321.40 11.70 o 9 3 2 108.01 128.77 13.39 o 11 3 2 104.55 108.84 16.60 o -10 4 2 246.87 259.94 15.62 o -8 4 2 393.67 444.20 17.42 o -6 4 2 5043.14 4993.26 29.50 o -4 4 2 536.41 763.29 8.70 o -2 4 2 299.11 184.83 4.30 o 0 4 2 7361.58 7993.89 36.30 o 2 4 2 930.81 818.85 7.97 o 4 4 2 12599.71 12398.42 54.55 o 6 4 2 9.92 6.91 4.40 o 8 4 2 110.21 130.07 10.59 o 10 4 2 1006.37 957.33 27.57 o -11 5 2 638.72 717.88 28.46 o -9 5 2 834.74 799.17 21.49 o -7 5 2 4927.79 4660.66 31.99 o -5 5 2 2232.11 2244.53 15.01 o -3 5 2 258.11 242.26 5.63 o -1 5 2 5745.02 5847.70 29.93 o 1 5 2 1270.54 1065.91 8.83 o 3 5 2 7092.46 7021.16 34.06 o 5 5 2 3349.02 3360.61 21.76 o 7 5 2 1297.05 1176.73 19.86 o 9 5 2 1561.01 1555.79 28.42 o 11 5 2 425.20 435.32 22.58 o -10 6 2 10.54 12.37 10.88 o -8 6 2 1.52 -1.79 7.49 o -6 6 2 108.83 123.11 6.11 o -4 6 2 781.93 729.63 9.07 o -2 6 2 254.43 203.41 5.40 o 0 6 2 73.09 101.25 4.73 o 2 6 2 73.68 45.71 3.38 o 4 6 2 33.82 27.25 4.16 o 6 6 2 348.95 335.71 9.56 o 8 6 2 72.69 78.89 10.03 o 10 6 2 1.00 7.62 12.13 o -11 7 2 106.88 126.81 14.95 o -9 7 2 49.66 49.79 10.47 o -7 7 2 1951.09 1916.27 18.74 o -5 7 2 153.48 168.14 5.71 o -3 7 2 558.65 520.47 8.73 o -1 7 2 735.36 721.61 9.98 o 1 7 2 29.52 55.59 3.75 o 3 7 2 3349.16 3421.24 21.36 o 5 7 2 736.09 820.79 12.68 o 7 7 2 3.68 -3.42 7.75 o 9 7 2 399.43 437.15 18.76 o -10 8 2 439.26 452.30 19.94 o -8 8 2 68.94 105.04 8.53 o -6 8 2 3690.05 3639.15 24.63 o -4 8 2 722.90 676.00 11.10 o -2 8 2 1401.85 1329.43 13.35 o 0 8 2 1416.03 1535.32 14.65 o 2 8 2 1578.65 1568.58 13.71 o 4 8 2 12714.26 12909.83 71.98 o 6 8 2 148.69 158.00 9.46 o 8 8 2 24.86 33.25 9.70 o 10 8 2 975.64 970.42 28.83 o -9 9 2 577.41 573.18 19.72 o -7 9 2 4029.72 3964.12 27.56 o -5 9 2 162.43 162.15 6.34 o -3 9 2 79.70 62.04 5.20 o -1 9 2 3251.64 3323.74 24.24 o 1 9 2 1399.19 1292.92 14.01 o 3 9 2 1160.17 1136.23 13.80 o 5 9 2 298.76 311.12 10.47 o 7 9 2 1701.65 1697.15 25.18 o 9 9 2 1280.35 1246.67 26.78 o -10 10 2 783.40 782.37 27.08 o -8 10 2 361.36 358.34 16.44 o -6 10 2 1904.12 1858.74 19.52 o -4 10 2 7765.05 7498.83 45.51 o -2 10 2 5068.36 4929.42 35.05 o 0 10 2 2042.85 1963.02 19.88 o 2 10 2 3745.68 3631.91 30.49 o 4 10 2 4059.34 3958.00 30.62 o 6 10 2 2814.37 2789.35 33.12 o 8 10 2 739.69 793.90 32.46 o -9 11 2 45.12 38.64 12.81 o -7 11 2 128.35 117.56 10.78 o -5 11 2 112.70 103.74 8.98 o -3 11 2 848.87 819.43 15.62 o -1 11 2 125.82 128.35 7.74 o 1 11 2 1191.76 1242.58 18.24 o 3 11 2 475.18 502.51 13.10 o 5 11 2 12.95 18.26 8.05 o 7 11 2 487.91 467.81 20.21 o 9 11 2 8.81 -7.32 12.60 o -8 12 2 18.03 1.33 10.18 o -6 12 2 679.46 633.87 16.33 o -4 12 2 44.56 25.44 7.22 o -2 12 2 0.93 2.38 6.30 o 0 12 2 1453.56 1369.98 22.17 o 2 12 2 0.59 1.40 6.91 o 4 12 2 2378.39 2398.46 27.63 o 6 12 2 32.71 20.54 10.70 o 8 12 2 17.32 25.24 13.83 o -7 13 2 1498.57 1516.24 29.80 o -5 13 2 106.80 97.94 9.75 o -3 13 2 1.79 12.15 7.51 o -1 13 2 794.17 743.22 17.21 o 1 13 2 224.26 190.16 10.63 o 3 13 2 445.54 447.64 14.79 o 5 13 2 151.92 156.39 15.46 o 7 13 2 898.61 894.32 29.88 o -6 14 2 271.76 273.19 18.88 o -4 14 2 1178.16 1161.17 24.86 o -2 14 2 598.79 675.27 19.59 o 0 14 2 305.40 378.44 14.62 o 2 14 2 535.87 564.91 17.16 o 4 14 2 242.23 214.07 14.29 o 6 14 2 493.91 473.09 23.65 o -5 15 2 444.46 457.02 24.49 o -3 15 2 966.91 963.81 24.05 o -1 15 2 301.48 289.82 16.79 o 1 15 2 1084.01 1093.95 26.87 o 3 15 2 12.91 0.43 10.86 o 5 15 2 98.24 127.69 17.77 o -4 16 2 172.43 187.21 17.58 o -2 16 2 4.18 8.72 11.78 o 0 16 2 378.91 355.94 18.70 o 2 16 2 0.47 6.60 13.20 o 4 16 2 481.80 407.10 24.39 o -3 17 2 111.19 144.39 14.68 o -1 17 2 109.33 108.01 16.58 o 1 17 2 0.84 -10.02 11.81 o 3 17 2 375.09 428.31 24.41 o -11 1 3 32.38 26.40 12.80 o -9 1 3 242.98 271.49 12.29 o -7 1 3 11199.29 11034.57 60.56 o -5 1 3 430.38 398.18 7.67 o -3 1 3 2920.64 3399.19 18.65 o -1 1 3 1934.52 1889.36 12.42 o 1 1 3 3473.20 3489.11 16.08 o 3 1 3 3580.07 3889.95 23.20 o 5 1 3 70.01 48.68 4.88 o 7 1 3 66.16 83.33 7.90 o 9 1 3 608.90 596.91 21.10 o 11 1 3 516.02 576.93 30.89 o -12 2 3 1325.12 1379.89 34.04 o -10 2 3 121.12 139.88 11.64 o -8 2 3 4234.05 4141.54 32.53 o -6 2 3 10251.69 10174.31 49.15 o -4 2 3 1927.90 1838.82 12.12 o -2 2 3 16312.77 16034.71 69.93 o 0 2 3 1485.06 1644.53 10.26 o 2 2 3 1942.40 1941.62 12.24 o 4 2 3 17193.41 18250.72 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