#------------------------------------------------------------------------------ #$Date: 2018-10-27 05:48:23 +0300 (Sat, 27 Oct 2018) $ #$Revision: 211682 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242694.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_2242694 _cell_angle_alpha 90.000 _cell_angle_beta 103.340 _cell_angle_gamma 90.000 _cell_length_a 36.2700 _cell_length_b 5.3986 _cell_length_c 18.6200 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file su5456Isup2.hkl _cod_data_source_block I _shelx_title ' VZC-151 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.58 _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 6 0 0 1345.01 1281.09 115.61 o 8 0 0 22393.30 21595.30 286.02 o 10 0 0 32371.94 32500.84 298.86 o 12 0 0 1156.28 1242.56 100.19 o 14 0 0 1696.03 1861.69 101.05 o 16 0 0 32481.99 36625.00 266.32 o 18 0 0 1124.72 1415.54 95.05 o 20 0 0 1205.33 1160.35 90.77 o 22 0 0 392.50 262.90 80.50 o 24 0 0 6488.58 7297.77 131.02 o 26 0 0 12042.85 13033.56 164.42 o 28 0 0 2199.38 2563.04 99.34 o 30 0 0 1.48 174.69 83.07 o 32 0 0 1096.81 1277.67 89.06 o 34 0 0 8298.06 9400.09 153.29 o 36 0 0 509.89 655.96 93.34 o 38 0 0 9.88 63.80 76.65 o 40 0 0 23.16 -8.50 60.87 o 42 0 0 171.34 236.57 68.27 o 1 1 0 39845.95 38803.61 435.31 o 3 1 0 3061.03 2624.19 72.63 o 5 1 0 62.11 -13.45 56.17 o 7 1 0 24892.39 23733.01 251.88 o 9 1 0 287.87 381.19 44.09 o 11 1 0 2725.59 2571.41 51.25 o 13 1 0 3627.44 3270.31 60.72 o 15 1 0 519.47 549.91 49.28 o 17 1 0 2462.65 2698.10 73.17 o 19 1 0 3601.22 3746.10 73.17 o 21 1 0 2503.19 2761.59 55.03 o 23 1 0 1780.09 1576.70 73.43 o 25 1 0 5.36 41.97 54.50 o 27 1 0 17.20 5.10 41.92 o 29 1 0 216.69 218.46 46.08 o 31 1 0 49.13 4.47 45.86 o 33 1 0 28.15 61.80 48.10 o 35 1 0 790.11 942.32 72.38 o 37 1 0 6.80 -53.23 53.23 o 39 1 0 94.85 161.83 54.03 o 41 1 0 69.96 -3.73 54.55 o 0 2 0 1200.25 1292.11 109.61 o 2 2 0 1688.15 1557.84 54.25 o 4 2 0 2706.93 2844.06 73.42 o 6 2 0 4834.31 4566.24 114.89 o 8 2 0 1331.95 1433.09 50.83 o 10 2 0 3124.90 3337.00 52.67 o 12 2 0 38.74 71.75 39.87 o 14 2 0 5695.17 6242.51 60.86 o 16 2 0 1667.94 1873.18 44.06 o 18 2 0 101.68 143.16 41.54 o 20 2 0 2074.71 2017.53 52.55 o 22 2 0 139.31 187.39 45.30 o 24 2 0 1083.51 1098.20 50.09 o 26 2 0 17.21 55.53 44.49 o 28 2 0 1525.27 1536.93 54.30 o 30 2 0 151.18 139.73 47.29 o 32 2 0 416.14 409.55 63.88 o 34 2 0 11.23 -13.76 93.34 o 36 2 0 0.01 -49.49 54.71 o 38 2 0 23.54 32.34 53.65 o 1 3 0 121.82 116.91 44.15 o 3 3 0 6319.08 6636.46 73.67 o 5 3 0 1340.77 1261.34 59.21 o 7 3 0 0.15 -22.43 41.89 o 9 3 0 744.17 758.03 43.54 o 11 3 0 121.94 64.10 37.28 o 13 3 0 63.78 142.84 36.01 o 15 3 0 130.31 90.82 35.85 o 17 3 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15 5 0 91.53 99.86 40.56 o 17 5 0 604.71 594.34 45.64 o 19 5 0 3.95 15.43 44.02 o 21 5 0 34.04 50.28 45.95 o 23 5 0 31.94 77.27 43.34 o 25 5 0 147.09 146.47 49.94 o 0 6 0 2277.74 1828.27 107.04 o 2 6 0 511.05 450.40 50.13 o 4 6 0 9.08 65.47 46.99 o 6 6 0 1.50 43.91 47.41 o 8 6 0 423.23 389.67 44.40 o 10 6 0 705.19 615.50 48.13 o 12 6 0 254.94 277.18 46.54 o 14 6 0 36.95 72.32 48.56 o -41 1 1 23.06 6.15 59.47 o -39 1 1 2.22 44.83 53.06 o -37 1 1 0.25 -53.56 53.56 o -35 1 1 2.29 -48.29 49.44 o -33 1 1 4.22 42.85 49.26 o -31 1 1 184.93 197.53 44.82 o -29 1 1 1005.78 951.27 74.71 o -27 1 1 207.79 177.43 55.20 o -25 1 1 0.47 19.10 49.64 o -23 1 1 13.26 28.43 51.37 o -21 1 1 3012.87 3049.38 61.75 o -19 1 1 4.78 2.99 47.02 o -17 1 1 6.93 -9.59 48.31 o -15 1 1 10.73 13.51 49.21 o -13 1 1 1043.57 851.57 52.87 o -11 1 1 388.08 483.58 44.89 o -9 1 1 8307.45 8069.52 142.73 o -7 1 1 8238.74 7536.55 104.48 o -5 1 1 25.69 10.13 57.31 o -3 1 1 8719.69 6733.36 162.29 o -1 1 1 4893.60 4254.14 86.68 o 1 1 1 555.47 500.49 64.09 o 3 1 1 1410.20 1130.87 57.69 o 5 1 1 6053.30 5330.83 113.01 o 7 1 1 152.15 164.16 42.49 o 9 1 1 2100.71 1964.60 47.98 o 11 1 1 16.18 29.16 44.03 o 13 1 1 218.98 231.05 44.23 o 15 1 1 251.97 128.78 45.99 o 17 1 1 394.05 410.58 46.78 o 19 1 1 321.40 420.78 46.09 o 21 1 1 715.32 790.59 45.70 o 23 1 1 184.62 181.06 51.03 o 25 1 1 18.03 39.98 50.46 o 27 1 1 15.81 51.86 41.48 o 29 1 1 140.85 211.81 47.84 o 31 1 1 29.33 46.71 45.17 o 33 1 1 11.65 -10.59 47.42 o 35 1 1 0.11 57.07 47.04 o 37 1 1 61.33 78.83 52.53 o 39 1 1 78.74 -53.53 53.53 o 41 1 1 21.04 -17.80 55.54 o -40 2 1 295.59 319.09 63.21 o -38 2 1 188.28 192.55 55.63 o -36 2 1 32.20 12.68 65.60 o -34 2 1 4.03 -19.55 62.06 o -32 2 1 1810.17 1876.15 234.21 o -30 2 1 1317.13 1465.29 97.51 o -28 2 1 52.51 90.72 43.12 o -26 2 1 2892.35 2968.73 57.84 o -24 2 1 112.58 154.95 50.07 o -22 2 1 2312.78 2245.25 82.17 o -20 2 1 743.61 729.01 59.68 o -18 2 1 1.03 15.43 35.84 o -16 2 1 2774.02 2966.65 68.14 o -14 2 1 5638.92 5893.74 80.97 o -12 2 1 258.29 155.49 41.73 o -10 2 1 111.00 52.02 44.94 o -8 2 1 7475.75 7250.59 124.61 o -6 2 1 20135.47 17199.66 312.23 o -4 2 1 9730.19 9042.24 148.91 o -2 2 1 4010.43 4107.19 65.62 o 0 2 1 4635.65 4198.20 107.78 o 2 2 1 5839.68 5201.92 103.35 o 4 2 1 9892.51 8739.42 183.43 o 6 2 1 1043.38 1553.51 527.63 o 8 2 1 2724.54 2955.06 100.47 o 10 2 1 624.87 719.93 42.16 o 12 2 1 10141.99 10390.84 209.90 o 14 2 1 3300.31 3073.58 82.28 o 16 2 1 163.18 113.09 38.10 o 18 2 1 890.74 785.72 47.63 o 20 2 1 739.81 754.79 47.73 o 22 2 1 502.57 529.00 45.10 o 24 2 1 1211.87 1354.65 74.70 o 26 2 1 231.04 205.91 48.86 o 28 2 1 1131.09 1200.84 52.86 o 30 2 1 193.91 218.78 60.85 o 32 2 1 319.75 280.09 66.92 o 34 2 1 50.20 21.71 66.56 o 36 2 1 0.21 2.73 55.68 o 38 2 1 158.47 123.17 76.67 o -37 3 1 37.35 -39.31 61.50 o -35 3 1 8.50 39.54 53.72 o -33 3 1 16.96 -24.06 53.17 o -31 3 1 120.45 149.17 51.02 o -29 3 1 66.86 72.75 49.64 o -27 3 1 1608.08 1740.91 52.59 o -25 3 1 335.68 270.87 46.90 o -23 3 1 1830.27 1815.03 65.90 o -21 3 1 361.61 374.25 38.46 o -19 3 1 651.24 640.26 49.13 o -17 3 1 574.70 552.52 36.83 o -15 3 1 2771.78 2576.58 48.91 o -13 3 1 421.78 480.01 38.09 o -11 3 1 1782.78 1588.02 58.46 o -9 3 1 1.10 -18.55 39.70 o -7 3 1 5263.67 4691.23 58.37 o -5 3 1 3170.72 3255.18 56.72 o -3 3 1 652.35 647.33 48.69 o -1 3 1 1061.22 844.19 47.44 o 1 3 1 767.32 689.71 47.08 o 3 3 1 1551.96 1466.95 51.42 o 5 3 1 1.77 -43.75 68.83 o 7 3 1 3297.01 3378.73 72.18 o 9 3 1 167.99 11.69 36.49 o 11 3 1 86.43 121.67 36.34 o 13 3 1 29.57 71.11 36.34 o 15 3 1 1135.20 1068.47 49.52 o 17 3 1 1499.43 1565.98 49.44 o 19 3 1 3558.05 3738.46 134.05 o 21 3 1 75.15 39.80 37.79 o 23 3 1 1542.84 1713.76 78.87 o 25 3 1 3.42 23.90 47.62 o 27 3 1 1172.75 1212.60 69.63 o 29 3 1 1189.82 1247.38 95.34 o 31 3 1 73.60 14.35 56.36 o 33 3 1 3.55 20.93 54.01 o 35 3 1 54.67 73.95 55.93 o -32 4 1 4.73 104.15 58.00 o -30 4 1 1.71 -53.80 53.80 o -28 4 1 18.16 33.89 49.81 o -26 4 1 11.95 61.80 40.84 o 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186.31 148.63 39.07 o -11 5 1 68.91 66.92 39.70 o -9 5 1 476.87 356.17 40.93 o -7 5 1 403.92 386.03 50.43 o -5 5 1 2.45 -11.87 38.84 o -3 5 1 21.17 29.72 39.48 o -1 5 1 259.74 181.99 38.26 o 1 5 1 71.95 105.46 39.37 o 3 5 1 0.50 63.05 52.28 o 5 5 1 447.60 419.53 42.33 o 7 5 1 22.62 13.69 37.18 o 9 5 1 525.06 455.55 40.56 o 11 5 1 16.94 39.29 39.52 o 13 5 1 1.01 45.73 50.73 o 15 5 1 6.43 -25.74 42.17 o 17 5 1 25.62 -16.39 44.23 o 19 5 1 28.55 -23.11 44.44 o 21 5 1 3.84 -45.14 45.14 o 23 5 1 6.55 12.77 45.70 o 25 5 1 8.15 2.22 46.18 o -14 6 1 95.29 86.97 48.66 o -12 6 1 259.56 177.92 48.52 o -10 6 1 10.61 -11.87 45.56 o -8 6 1 797.81 740.66 51.22 o -6 6 1 206.01 223.49 88.99 o -4 6 1 817.69 743.07 50.16 o -2 6 1 138.63 116.05 59.82 o 0 6 1 391.57 391.29 49.31 o 2 6 1 948.97 837.82 49.25 o 4 6 1 2452.91 2182.90 56.76 o 6 6 1 102.12 47.98 45.33 o 8 6 1 7.00 -21.68 44.23 o 10 6 1 28.72 68.36 46.55 o 12 6 1 263.71 215.41 48.02 o 14 6 1 2.15 0.09 47.92 o -42 0 2 26.81 18.87 71.74 o -40 0 2 73.26 63.96 62.19 o -38 0 2 452.30 524.82 76.00 o -36 0 2 293.07 257.76 91.63 o -34 0 2 276.60 60.80 83.92 o -32 0 2 531.73 516.38 77.93 o -30 0 2 1831.77 1730.67 93.34 o -28 0 2 14.92 81.35 81.35 o -26 0 2 426.80 471.85 77.07 o -24 0 2 1985.24 2092.91 89.92 o -22 0 2 579.05 843.50 83.92 o -20 0 2 4841.34 5058.43 119.89 o -18 0 2 2014.10 2025.25 105.33 o -16 0 2 884.31 1007.92 96.77 o -14 0 2 1256.51 1443.80 95.91 o -12 0 2 2836.31 2955.24 115.61 o -10 0 2 6274.63 6877.30 169.56 o -8 0 2 6344.99 5363.29 240.63 o -6 0 2 8365.93 8295.41 283.45 o 4 0 2 15448.78 14099.71 310.00 o 6 0 2 4913.98 4715.03 176.41 o 8 0 2 14568.59 13514.83 228.64 o 10 0 2 4562.75 4327.11 139.58 o 12 0 2 2778.53 2629.83 113.89 o 14 0 2 1371.05 1380.43 95.05 o 16 0 2 3804.41 3592.37 115.61 o 18 0 2 2207.49 2656.38 101.05 o 20 0 2 1322.06 1466.92 95.05 o 22 0 2 2121.70 2261.61 97.62 o 24 0 2 905.20 1238.27 94.20 o 26 0 2 7.04 -0.86 80.50 o 28 0 2 1563.40 1519.16 100.19 o 30 0 2 301.48 425.60 97.62 o 32 0 2 427.80 486.40 94.20 o 34 0 2 189.24 234.64 87.35 o 36 0 2 206.38 117.32 93.34 o 38 0 2 32.22 -11.49 60.35 o 40 0 2 34.60 14.08 59.89 o -41 1 2 47.26 76.38 83.93 o -39 1 2 122.72 175.72 54.00 o -37 1 2 124.79 178.22 51.01 o -35 1 2 73.01 47.77 50.09 o -33 1 2 341.08 269.95 136.90 o -31 1 2 241.53 227.09 43.30 o -29 1 2 621.49 755.75 67.93 o -27 1 2 565.14 457.12 58.32 o -25 1 2 781.07 693.56 55.70 o -23 1 2 3572.33 3597.97 104.47 o -21 1 2 446.57 468.67 46.14 o -19 1 2 1790.14 1774.38 55.70 o -17 1 2 4200.11 4410.49 70.69 o -15 1 2 7174.17 6718.76 79.27 o -13 1 2 13448.57 12798.14 188.33 o -11 1 2 7165.36 7027.22 335.00 o -9 1 2 187.15 154.13 46.43 o -7 1 2 5694.67 5081.44 1494.33 o -5 1 2 990.82 867.24 56.41 o -3 1 2 14206.14 9539.69 746.56 o -1 1 2 15740.43 11192.79 621.76 o 1 1 2 16160.57 11986.36 373.74 o 3 1 2 441.38 231.50 92.87 o 5 1 2 12578.28 11231.35 218.04 o 7 1 2 112.73 95.34 39.40 o 9 1 2 6929.45 6140.91 213.18 o 11 1 2 8376.88 8086.04 272.30 o 13 1 2 4401.61 4391.29 105.42 o 15 1 2 3437.91 3635.29 66.75 o 17 1 2 916.23 963.58 53.77 o 19 1 2 228.93 222.20 44.30 o 21 1 2 3931.12 4078.30 87.87 o 23 1 2 920.53 785.83 54.49 o 25 1 2 250.54 259.57 44.33 o 27 1 2 1257.42 1308.32 50.15 o 29 1 2 203.03 189.21 44.97 o 31 1 2 766.94 940.76 53.64 o 33 1 2 97.19 134.09 47.47 o 35 1 2 290.33 290.52 49.27 o 37 1 2 176.87 242.32 56.85 o 39 1 2 90.11 47.51 52.53 o -40 2 2 75.60 39.57 60.14 o -38 2 2 62.26 69.53 56.46 o -36 2 2 147.56 182.87 67.35 o -34 2 2 97.43 126.81 94.63 o -32 2 2 89.47 84.78 53.89 o -30 2 2 58.67 16.13 44.32 o -28 2 2 1629.30 1593.77 53.69 o -26 2 2 1151.57 1123.02 52.02 o -24 2 2 353.03 353.82 47.60 o -22 2 2 39.04 78.85 41.85 o -20 2 2 1380.89 1460.07 68.83 o -18 2 2 795.98 785.61 40.79 o -16 2 2 2717.03 2859.13 202.20 o -14 2 2 68.49 55.34 36.58 o -12 2 2 1643.25 1675.85 58.59 o -10 2 2 1289.15 1126.79 50.19 o -8 2 2 5367.59 5071.29 439.28 o -6 2 2 229.27 139.56 43.05 o -4 2 2 453.79 610.74 46.60 o -2 2 2 4626.81 4478.25 75.89 o 0 2 2 3364.57 2788.26 568.82 o 2 2 2 409.10 547.87 55.92 o 4 2 2 363.96 331.63 41.82 o 6 2 2 6940.11 6885.64 156.69 o 8 2 2 1588.62 1415.82 45.44 o 10 2 2 1037.28 1116.61 46.14 o 12 2 2 87.62 129.15 37.11 o 14 2 2 5827.90 5768.13 77.01 o 16 2 2 1492.86 1494.48 43.10 o 18 2 2 1110.32 1252.58 50.09 o 20 2 2 76.10 85.64 43.96 o 22 2 2 372.64 331.49 47.13 o 24 2 2 989.30 916.70 52.47 o 26 2 2 735.76 807.05 63.69 o 28 2 2 43.09 41.16 48.91 o 30 2 2 198.35 134.81 51.61 o 32 2 2 77.99 2.56 62.94 o 34 2 2 84.12 122.03 67.27 o 36 2 2 67.04 50.81 54.39 o 38 2 2 46.79 13.75 56.77 o -37 3 2 22.27 31.65 55.55 o -35 3 2 26.15 -16.91 52.93 o -33 3 2 143.16 172.69 52.03 o -31 3 2 42.88 -22.15 50.25 o -29 3 2 255.22 307.89 66.10 o -27 3 2 502.42 459.37 45.91 o -25 3 2 146.57 121.00 44.98 o -23 3 2 594.73 602.80 40.41 o -21 3 2 510.39 540.91 41.34 o -19 3 2 239.20 318.55 39.66 o -17 3 2 216.53 186.79 35.41 o -15 3 2 829.76 800.44 40.49 o -13 3 2 763.69 765.00 40.76 o -11 3 2 97.11 57.01 39.49 o -9 3 2 961.83 795.62 43.61 o 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