#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:51:03 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199200 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242239.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_2242239 _cell_angle_alpha 90.000 _cell_angle_beta 107.193 _cell_angle_gamma 90.000 _cell_length_a 18.6700 _cell_length_b 12.8309 _cell_length_c 14.0146 _exptl_crystal_F_000 1476.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file pj2042Isup2.hkl _cod_data_source_block I _shelx_title ' ok in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.70 _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 8827.29 9246.19 209.75 o 4 0 0 42909.61 37913.65 857.43 o 6 0 0 5350.69 5328.98 126.77 o 8 0 0 2145.89 2244.99 41.54 o 10 0 0 19384.51 18876.14 301.86 o 12 0 0 11193.14 11110.71 276.01 o 14 0 0 1215.69 1162.25 28.85 o 16 0 0 2493.57 2385.52 61.08 o 18 0 0 1119.50 1230.15 33.81 o 20 0 0 8.44 -0.14 17.86 o 22 0 0 25.44 18.44 17.29 o 1 1 0 571.63 543.96 14.98 o 3 1 0 3262.79 3395.85 45.42 o 5 1 0 40.87 38.03 6.91 o 7 1 0 109.98 129.86 12.58 o 9 1 0 101.02 98.70 6.62 o 11 1 0 4618.92 4809.40 69.18 o 13 1 0 0.49 0.25 4.85 o 15 1 0 102.60 119.37 9.27 o 17 1 0 48.50 50.82 9.81 o 19 1 0 57.08 48.66 9.08 o 21 1 0 23.53 12.59 9.27 o 23 1 0 24.01 2.30 18.44 o 0 2 0 73277.66 77033.92 1729.84 o 2 2 0 13254.07 13976.16 158.51 o 4 2 0 671.05 698.96 12.12 o 6 2 0 63.65 123.74 5.24 o 8 2 0 4330.67 4344.72 52.54 o 10 2 0 8255.24 8592.78 120.10 o 12 2 0 4470.62 4443.54 56.14 o 14 2 0 4015.50 4007.03 52.53 o 16 2 0 4714.59 4971.07 64.33 o 18 2 0 1337.40 1390.06 25.71 o 20 2 0 132.15 145.33 10.88 o 22 2 0 435.68 439.39 24.45 o 1 3 0 16987.26 18188.79 205.13 o 3 3 0 62429.04 60032.78 1026.68 o 5 3 0 18688.07 19567.90 403.32 o 7 3 0 3005.84 2984.05 43.37 o 9 3 0 340.52 286.22 9.60 o 11 3 0 1073.53 1141.04 34.46 o 13 3 0 34.74 29.83 5.45 o 15 3 0 111.88 103.64 7.76 o 17 3 0 0.65 -0.88 5.89 o 19 3 0 5.88 5.82 8.41 o 21 3 0 10.45 1.15 10.59 o 2 4 0 22958.30 24251.07 273.79 o 4 4 0 10078.91 10091.23 116.44 o 6 4 0 1963.87 1654.47 31.62 o 8 4 0 101.69 87.29 8.49 o 10 4 0 4238.67 4420.09 97.61 o 12 4 0 3971.42 3944.33 74.19 o 14 4 0 1642.02 1615.98 52.30 o 16 4 0 1563.71 1652.42 28.11 o 18 4 0 1264.15 1302.66 29.93 o 20 4 0 632.67 644.22 22.80 o 22 4 0 71.70 89.41 31.69 o 1 5 0 8739.26 9144.57 105.78 o 3 5 0 7204.24 8110.16 94.12 o 5 5 0 6843.85 6998.69 109.56 o 7 5 0 4261.17 4669.38 101.68 o 9 5 0 79.59 73.38 6.70 o 11 5 0 164.34 148.41 8.77 o 13 5 0 1384.83 1503.72 30.75 o 15 5 0 500.31 509.87 17.94 o 17 5 0 165.60 155.27 12.30 o 19 5 0 147.12 153.22 13.27 o 21 5 0 5.42 0.00 11.41 o 0 6 0 1920.88 2055.99 55.32 o 2 6 0 3810.13 3819.34 47.02 o 4 6 0 12313.21 13163.92 135.96 o 6 6 0 9013.57 8989.68 106.31 o 8 6 0 284.47 309.77 10.62 o 10 6 0 1115.40 1257.53 33.46 o 12 6 0 353.73 324.99 17.11 o 14 6 0 2250.22 2322.51 42.09 o 16 6 0 1864.31 1887.85 76.63 o 18 6 0 447.53 496.77 19.49 o 20 6 0 608.05 616.14 27.29 o 1 7 0 2767.09 2843.81 43.42 o 3 7 0 1401.29 1734.02 24.25 o 5 7 0 1109.28 984.40 19.06 o 7 7 0 1095.15 1202.27 21.62 o 9 7 0 2639.50 2517.29 41.08 o 11 7 0 88.62 100.57 12.10 o 13 7 0 83.54 104.10 12.14 o 15 7 0 3331.91 3314.14 56.50 o 17 7 0 1989.11 1947.62 40.35 o 19 7 0 36.63 15.90 19.02 o 0 8 0 9521.14 9924.40 184.39 o 2 8 0 3110.64 2970.11 66.37 o 4 8 0 705.53 671.71 12.96 o 6 8 0 1389.71 1351.99 22.14 o 8 8 0 171.77 211.69 14.04 o 10 8 0 9.77 10.37 8.15 o 12 8 0 4027.17 3942.10 78.56 o 14 8 0 5174.55 5135.03 99.33 o 16 8 0 263.52 270.05 16.18 o 18 8 0 148.07 137.23 16.30 o 20 8 0 74.39 79.02 15.88 o 1 9 0 3841.63 3561.09 54.50 o 3 9 0 1728.12 1943.62 27.98 o 5 9 0 1481.48 1629.90 25.53 o 7 9 0 863.17 955.21 21.16 o 9 9 0 867.38 944.80 61.08 o 11 9 0 239.28 303.92 19.35 o 13 9 0 689.95 685.82 27.22 o 15 9 0 347.70 338.95 17.94 o 17 9 0 175.06 159.69 14.41 o 19 9 0 104.79 103.76 19.02 o 0 10 0 9368.42 9993.75 172.18 o 2 10 0 4393.54 4337.99 79.03 o 4 10 0 1271.87 1267.36 28.17 o 6 10 0 117.19 118.90 12.74 o 8 10 0 383.80 507.07 22.64 o 10 10 0 1086.83 1187.63 35.61 o 12 10 0 649.37 672.92 31.12 o 14 10 0 545.32 584.45 26.86 o 16 10 0 773.53 750.78 28.37 o 18 10 0 2.38 8.66 12.45 o 1 11 0 905.98 909.01 25.66 o 3 11 0 177.08 188.30 13.04 o 5 11 0 2385.30 2302.44 66.84 o 7 11 0 392.12 374.21 21.04 o 9 11 0 1425.94 1444.15 44.95 o 11 11 0 2161.02 2240.02 55.60 o 13 11 0 20.54 13.06 12.14 o 15 11 0 118.88 158.45 18.69 o 17 11 0 533.42 380.45 25.93 o 0 12 0 1405.74 1386.41 49.56 o 2 12 0 294.63 280.05 15.88 o 4 12 0 208.43 218.59 14.93 o 6 12 0 72.76 68.31 20.74 o 8 12 0 20.22 21.32 11.41 o 10 12 0 135.24 162.32 17.87 o 12 12 0 1709.87 1814.02 51.17 o 14 12 0 635.48 637.32 40.34 o 16 12 0 20.05 31.66 13.78 o 1 13 0 2056.80 2000.86 58.20 o 3 13 0 537.96 658.02 23.95 o 5 13 0 2082.28 2107.09 53.64 o 7 13 0 840.15 897.70 33.97 o 9 13 0 172.00 206.72 19.03 o 11 13 0 1710.09 1762.94 50.54 o 13 13 0 771.33 883.47 56.47 o 0 14 0 53.86 41.49 16.13 o 2 14 0 38.60 48.88 19.02 o 4 14 0 642.20 634.40 25.39 o 6 14 0 238.04 238.13 23.05 o 8 14 0 39.98 31.78 16.13 o 10 14 0 124.14 134.96 33.42 o 12 14 0 19.94 13.25 13.85 o 1 15 0 182.62 203.87 16.69 o 3 15 0 1128.37 1137.69 34.11 o 5 15 0 719.71 765.63 33.14 o 7 15 0 541.04 487.01 81.25 o 9 15 0 281.00 323.67 26.25 o 0 16 0 1.45 1.15 14.98 o 2 16 0 48.54 87.83 38.03 o 4 16 0 7.50 16.79 23.63 o 6 16 0 11.61 1.73 13.85 o -23 1 1 664.70 682.26 41.49 o -21 1 1 11.35 -6.95 9.50 o -19 1 1 185.29 184.84 10.48 o -17 1 1 301.56 322.83 12.24 o -15 1 1 2189.58 2006.28 30.10 o -13 1 1 10431.86 10663.78 124.44 o -11 1 1 8410.08 7974.77 93.62 o -9 1 1 1823.47 1572.55 22.03 o -7 1 1 5602.65 4936.47 58.04 o -5 1 1 16478.53 19280.00 248.60 o -3 1 1 23439.45 22541.05 310.94 o -1 1 1 63125.08 57993.89 965.36 o 1 1 1 38299.38 36122.98 1482.54 o 3 1 1 47558.20 44646.35 683.01 o 5 1 1 2226.91 2628.66 37.37 o 7 1 1 17507.80 15973.96 214.52 o 9 1 1 4357.97 4113.01 59.72 o 11 1 1 1371.35 1243.50 20.05 o 13 1 1 4481.16 4323.67 87.16 o 15 1 1 6583.58 6399.85 90.16 o 17 1 1 1429.92 1594.48 27.29 o 19 1 1 552.96 570.20 17.05 o 21 1 1 530.48 545.71 21.27 o -22 2 1 2.84 -16.13 17.29 o -20 2 1 183.26 184.04 15.48 o -18 2 1 196.68 197.71 12.41 o -16 2 1 181.48 220.68 11.94 o -14 2 1 594.39 578.09 16.18 o -12 2 1 116.15 166.92 8.86 o -10 2 1 1256.61 1263.74 22.84 o -8 2 1 2794.72 2609.94 38.81 o -6 2 1 10283.98 12203.86 159.90 o -4 2 1 4238.08 4551.49 96.23 o -2 2 1 694.92 650.48 22.47 o 0 2 1 2644.95 3023.21 41.37 o 2 2 1 37624.07 39236.46 693.71 o 4 2 1 27006.08 27414.80 309.94 o 6 2 1 297.47 391.87 8.94 o 8 2 1 221.18 175.85 8.80 o 10 2 1 9662.14 9857.96 114.88 o 12 2 1 0.71 6.91 3.99 o 14 2 1 161.82 131.23 7.91 o 16 2 1 219.28 188.16 9.82 o 18 2 1 178.24 194.26 11.64 o 20 2 1 154.82 157.42 13.27 o 22 2 1 295.85 279.98 17.23 o -23 3 1 460.62 412.58 34.57 o -21 3 1 606.36 636.19 27.29 o -19 3 1 505.23 522.72 16.26 o -17 3 1 634.35 647.08 16.55 o -15 3 1 4071.26 3997.38 52.84 o -13 3 1 3597.68 3517.11 46.36 o -11 3 1 3860.46 3713.25 47.35 o -9 3 1 21474.04 20913.43 235.63 o -7 3 1 2211.12 2054.89 31.22 o -5 3 1 28.09 10.37 5.76 o -3 3 1 2815.09 2476.64 61.08 o -1 3 1 631.89 443.70 14.98 o 1 3 1 3955.03 3638.95 38.44 o 3 3 1 37314.37 36778.73 606.91 o 5 3 1 16922.61 17352.97 197.74 o 7 3 1 130.87 111.59 5.73 o 9 3 1 825.50 509.03 18.55 o 11 3 1 2294.19 2099.47 59.29 o 13 3 1 3207.49 3318.74 69.43 o 15 3 1 2442.20 2417.52 42.74 o 17 3 1 3054.04 3115.62 53.90 o 19 3 1 903.30 949.46 26.29 o 21 3 1 400.73 407.77 27.93 o -22 4 1 39.09 30.10 17.29 o -20 4 1 84.61 81.84 14.24 o -18 4 1 53.18 66.68 8.46 o -16 4 1 106.84 114.06 8.20 o -14 4 1 23.95 16.35 5.45 o -12 4 1 758.45 704.68 14.93 o -10 4 1 394.04 354.05 11.48 o -8 4 1 3107.50 3286.38 48.04 o -6 4 1 88.24 101.57 6.21 o -4 4 1 12606.88 13458.34 176.06 o -2 4 1 388.35 382.75 9.68 o 0 4 1 1364.78 1450.01 21.73 o 2 4 1 1376.54 1306.02 17.69 o 4 4 1 2966.71 3208.91 40.14 o 6 4 1 4531.75 4393.60 54.12 o 8 4 1 471.72 519.41 16.11 o 10 4 1 1.98 1.27 4.40 o 12 4 1 851.78 817.01 21.44 o 14 4 1 92.10 104.60 9.65 o 16 4 1 28.69 43.82 8.76 o 18 4 1 18.22 11.06 8.41 o 20 4 1 14.72 4.23 9.32 o 22 4 1 823.34 826.76 33.00 o -21 5 1 438.79 461.64 26.51 o -19 5 1 824.20 852.11 29.74 o -17 5 1 1634.44 1677.10 29.02 o -15 5 1 10.63 -2.14 6.41 o -13 5 1 733.08 802.31 18.63 o -11 5 1 8052.95 8268.59 98.61 o -9 5 1 21485.73 20879.07 273.60 o -7 5 1 9099.68 8999.05 121.23 o -5 5 1 5852.62 5543.52 76.43 o -3 5 1 1612.44 1366.80 31.69 o -1 5 1 1984.21 1687.30 25.93 o 1 5 1 16680.36 15565.92 207.44 o 3 5 1 29293.59 31411.57 488.22 o 5 5 1 21862.63 23057.29 298.76 o 7 5 1 1195.92 1251.82 19.87 o 9 5 1 1634.06 1315.95 24.22 o 11 5 1 19.50 28.90 5.91 o 13 5 1 371.36 361.88 28.81 o 15 5 1 742.86 788.91 22.06 o 17 5 1 1387.27 1296.54 30.25 o 19 5 1 1219.23 1251.20 32.24 o 21 5 1 56.27 51.99 25.93 o -20 6 1 154.20 119.88 16.30 o -18 6 1 1686.04 1675.63 70.88 o -16 6 1 875.78 856.01 19.64 o -14 6 1 17.60 8.61 6.85 o -12 6 1 1353.17 1323.96 22.92 o -10 6 1 835.16 788.49 18.04 o -8 6 1 1469.07 1456.13 28.66 o -6 6 1 96.81 33.13 5.24 o -4 6 1 8.84 17.38 5.73 o -2 6 1 7819.22 7776.74 105.99 o 0 6 1 88.79 58.70 4.24 o 2 6 1 1515.37 1365.24 19.72 o 4 6 1 940.14 1169.23 18.35 o 6 6 1 1032.01 963.42 16.46 o 8 6 1 6723.28 6722.99 116.15 o 10 6 1 195.14 182.22 9.76 o 12 6 1 24.51 28.08 8.85 o 14 6 1 2345.95 2188.67 50.81 o 16 6 1 1075.62 1102.03 27.90 o 18 6 1 83.59 102.85 11.87 o 20 6 1 58.40 38.87 11.88 o -21 7 1 340.11 291.79 24.20 o -19 7 1 179.13 172.61 17.06 o -17 7 1 705.32 741.58 28.49 o -15 7 1 1308.63 1306.30 29.71 o -13 7 1 2447.22 2318.56 41.89 o -11 7 1 2584.32 2669.35 43.88 o -9 7 1 2050.62 1816.71 31.93 o -7 7 1 794.53 802.84 22.45 o -5 7 1 3764.61 3861.82 47.95 o -3 7 1 1286.87 1104.13 16.98 o -1 7 1 4517.87 5606.95 67.67 o 1 7 1 11668.26 11353.26 154.43 o 3 7 1 12025.55 12755.33 147.62 o 5 7 1 3823.29 3531.23 46.05 o 7 7 1 3033.82 2801.98 46.81 o 9 7 1 26.96 64.05 21.32 o 11 7 1 481.66 466.40 20.18 o 13 7 1 4635.57 4216.56 83.45 o 15 7 1 1330.06 1269.43 30.13 o 17 7 1 635.18 663.39 23.41 o 19 7 1 484.41 478.93 21.82 o -20 8 1 73.10 70.02 15.06 o -18 8 1 122.15 117.32 16.24 o -16 8 1 1709.36 1649.93 57.41 o -14 8 1 1286.51 1296.04 29.93 o -12 8 1 4.73 3.84 8.53 o -10 8 1 1648.40 1779.06 42.28 o -8 8 1 2263.52 2324.32 39.19 o -6 8 1 1388.42 1395.20 22.06 o -4 8 1 3217.32 3205.08 47.38 o -2 8 1 8685.17 8398.23 115.75 o 0 8 1 273.18 296.93 11.20 o 2 8 1 3091.52 3275.91 62.15 o 4 8 1 727.55 635.89 13.14 o 6 8 1 1947.09 1823.26 36.10 o 8 8 1 3010.66 3157.15 52.65 o 10 8 1 50.47 50.94 10.16 o 12 8 1 37.21 64.57 11.63 o 14 8 1 977.59 953.60 32.57 o 16 8 1 444.42 421.08 19.71 o 18 8 1 151.82 129.17 16.32 o -19 9 1 19.46 8.66 12.61 o -17 9 1 19.87 9.22 12.22 o -15 9 1 1248.94 1293.82 31.27 o -13 9 1 1765.29 1682.68 43.98 o -11 9 1 917.53 1014.97 43.79 o -9 9 1 333.47 368.36 29.39 o -7 9 1 439.39 404.08 13.69 o -5 9 1 168.27 128.19 7.69 o -3 9 1 1043.74 931.84 16.38 o -1 9 1 5618.01 5508.56 70.02 o 1 9 1 5558.34 5502.54 80.37 o 3 9 1 3881.75 3639.06 57.76 o 5 9 1 885.41 769.88 18.30 o 7 9 1 156.07 141.26 14.24 o 9 9 1 894.40 845.97 27.89 o 11 9 1 1777.69 1783.83 45.78 o 13 9 1 939.83 870.52 31.66 o 15 9 1 838.07 737.64 30.93 o 17 9 1 282.23 282.63 17.68 o 19 9 1 62.79 87.72 18.44 o -18 10 1 241.60 226.47 32.85 o -16 10 1 89.54 65.83 15.56 o -14 10 1 600.86 642.92 28.52 o -12 10 1 455.95 464.95 24.03 o -10 10 1 1044.63 991.05 31.18 o -8 10 1 1779.75 1809.64 66.27 o -6 10 1 224.88 232.59 15.26 o -4 10 1 1046.98 999.45 20.54 o -2 10 1 4409.92 4225.72 77.40 o 0 10 1 334.86 359.89 21.26 o 2 10 1 1812.68 1716.98 37.80 o 4 10 1 727.39 675.10 16.07 o 6 10 1 942.88 871.31 28.71 o 8 10 1 3253.30 3201.39 68.57 o 10 10 1 1010.72 974.70 32.64 o 12 10 1 328.60 313.54 21.49 o 14 10 1 81.68 110.64 16.30 o 16 10 1 267.11 221.87 25.93 o 18 10 1 597.72 573.64 30.12 o -17 11 1 2.49 3.25 13.28 o -15 11 1 670.18 673.62 29.74 o -13 11 1 1048.46 998.71 34.45 o -11 11 1 292.26 295.29 21.49 o -9 11 1 125.14 135.32 15.42 o -7 11 1 337.31 313.87 19.35 o -5 11 1 7.98 10.71 5.91 o -3 11 1 460.17 442.39 18.21 o -1 11 1 4371.13 4391.61 68.30 o 1 11 1 1111.35 1191.63 31.12 o 3 11 1 1230.95 1202.46 30.93 o 5 11 1 113.36 110.30 16.13 o 7 11 1 4.15 -2.64 10.95 o 9 11 1 1064.26 1109.02 35.41 o 11 11 1 793.51 772.65 40.34 o 13 11 1 107.32 102.04 15.88 o 15 11 1 315.41 337.57 24.76 o -16 12 1 4.52 4.61 13.78 o -14 12 1 122.59 96.81 24.20 o -12 12 1 1433.32 1451.85 44.27 o -10 12 1 778.61 722.55 61.08 o -8 12 1 698.52 683.75 28.85 o -6 12 1 58.44 91.96 12.28 o -4 12 1 1058.33 1113.63 30.49 o -2 12 1 1743.31 1607.60 37.89 o 0 12 1 57.25 35.15 9.78 o 2 12 1 937.69 904.31 26.48 o 4 12 1 692.61 673.58 26.56 o 6 12 1 752.31 688.13 28.71 o 8 12 1 2963.65 3019.76 69.57 o 10 12 1 1487.37 1405.69 42.82 o 12 12 1 245.52 259.66 22.40 o 14 12 1 136.54 177.04 72.03 o -13 13 1 572.95 647.87 47.83 o -11 13 1 236.31 253.22 21.96 o -9 13 1 119.78 99.24 15.42 o -7 13 1 145.25 133.69 16.69 o -5 13 1 141.75 113.62 13.28 o -3 13 1 76.89 81.16 11.32 o -1 13 1 49.25 41.35 10.16 o 1 13 1 131.03 139.35 13.43 o 3 13 1 613.81 564.70 22.82 o 5 13 1 118.89 104.36 15.42 o 7 13 1 146.99 116.98 31.69 o 9 13 1 54.35 57.56 14.10 o 11 13 1 314.17 277.21 22.64 o 13 13 1 59.36 13.92 17.86 o -12 14 1 376.14 414.45 27.38 o -10 14 1 329.01 360.17 26.04 o -8 14 1 635.33 673.36 34.00 o -6 14 1 832.03 859.95 33.97 o -4 14 1 1930.41 2056.13 49.56 o -2 14 1 781.39 808.32 30.54 o 0 14 1 418.99 396.48 21.19 o 2 14 1 980.90 1027.73 31.75 o 4 14 1 1667.91 1669.66 47.34 o 6 14 1 800.39 789.18 48.98 o 8 14 1 245.36 206.09 21.00 o 10 14 1 593.79 650.53 32.94 o 12 14 1 469.76 574.40 68.00 o -9 15 1 253.83 232.70 22.96 o -7 15 1 53.77 89.03 17.39 o -5 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