#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:50:40 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/39/1543980.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_1543980 _cell_angle_alpha 90.000 _cell_angle_beta 111.497 _cell_angle_gamma 90.000 _cell_length_a 11.9289 _cell_length_b 13.2908 _cell_length_c 11.5000 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hb4070Isup2.hkl _cod_data_source_block I _shelx_title ' 142 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.17 _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 2326.03 1997.11 16.23 o 4 0 0 5062.26 4958.61 30.73 o 6 0 0 0.00 7.38 10.08 o 8 0 0 35.27 32.14 14.51 o 10 0 0 406.75 446.94 25.48 o 12 0 0 43.42 31.90 28.79 o 3 1 0 32727.63 31888.17 101.89 o 5 1 0 1884.78 1921.59 17.62 o 7 1 0 1057.69 1065.21 16.46 o 9 1 0 491.36 507.24 17.93 o 11 1 0 47.24 54.41 15.55 o 13 1 0 119.40 100.20 24.76 o 2 2 0 41.97 28.97 6.08 o 4 2 0 490.95 453.02 8.16 o 6 2 0 259.80 242.85 8.67 o 8 2 0 282.69 319.07 11.65 o 10 2 0 1018.04 1012.64 29.60 o 12 2 0 12.65 12.78 17.13 o 1 3 0 423.03 389.76 8.76 o 3 3 0 769.25 739.74 9.12 o 5 3 0 0.90 3.60 5.25 o 7 3 0 116.69 118.98 8.31 o 9 3 0 160.94 167.87 17.03 o 11 3 0 219.54 200.72 19.05 o 0 4 0 468.86 460.48 9.41 o 2 4 0 425.28 419.30 10.36 o 4 4 0 239.40 242.74 6.93 o 6 4 0 2339.98 2319.37 21.40 o 8 4 0 182.24 192.55 16.76 o 10 4 0 43.10 39.14 15.18 o 12 4 0 1.71 -1.20 17.35 o 1 5 0 1615.57 1645.44 12.83 o 3 5 0 3730.31 3719.56 29.85 o 5 5 0 230.35 218.94 7.16 o 7 5 0 1312.98 1313.50 26.20 o 9 5 0 83.23 84.60 19.26 o 11 5 0 0.08 2.67 19.78 o 0 6 0 4909.78 5565.36 50.69 o 2 6 0 3333.54 3677.30 37.56 o 4 6 0 791.17 821.32 17.22 o 6 6 0 990.73 1018.73 23.70 o 8 6 0 21.58 16.72 17.32 o 10 6 0 18.53 23.30 18.98 o 12 6 0 314.05 363.77 31.08 o 1 7 0 153.08 164.18 5.91 o 3 7 0 402.07 352.79 9.65 o 5 7 0 1408.47 1513.68 24.88 o 7 7 0 1061.67 1058.43 26.58 o 9 7 0 3.54 3.07 18.13 o 11 7 0 19.66 26.20 21.13 o 0 8 0 11.18 8.61 6.89 o 2 8 0 67.91 54.62 8.71 o 4 8 0 134.04 124.72 12.15 o 6 8 0 255.79 270.05 17.68 o 8 8 0 578.69 607.25 31.35 o 10 8 0 1443.60 1387.90 47.34 o 1 9 0 52.17 67.00 7.79 o 3 9 0 55.42 58.47 11.35 o 5 9 0 19.60 26.72 14.19 o 7 9 0 669.01 656.70 24.55 o 9 9 0 8.12 28.52 20.63 o 0 10 0 1.29 -8.68 14.11 o 2 10 0 17.22 21.04 12.16 o 4 10 0 955.58 984.41 21.71 o 6 10 0 1063.86 1081.57 30.10 o 8 10 0 57.41 63.16 21.69 o 10 10 0 58.88 52.03 22.28 o 1 11 0 1967.39 1884.72 31.52 o 3 11 0 501.52 494.18 20.21 o 5 11 0 106.83 105.01 14.67 o 7 11 0 275.03 290.00 27.50 o 9 11 0 173.27 184.62 26.41 o 0 12 0 778.02 813.78 43.20 o 2 12 0 336.99 302.67 17.81 o 4 12 0 256.47 232.51 17.36 o 6 12 0 15.10 16.65 14.24 o 8 12 0 2.85 2.58 18.33 o 1 13 0 446.89 463.41 25.72 o 3 13 0 1097.45 1104.80 39.90 o 5 13 0 42.05 22.16 14.85 o 7 13 0 31.39 23.49 18.38 o 0 14 0 359.97 345.46 31.90 o 2 14 0 100.29 95.25 20.21 o 4 14 0 55.66 49.60 15.96 o 6 14 0 2.08 3.41 16.23 o 1 15 0 12.63 15.42 17.56 o 3 15 0 63.29 72.69 21.85 o -13 1 1 158.63 152.54 20.14 o -11 1 1 3.44 13.59 11.93 o -9 1 1 509.72 533.25 17.71 o -7 1 1 1691.95 1686.55 29.62 o -5 1 1 315.00 311.05 7.41 o -3 1 1 7975.72 6838.48 29.65 o 1 1 1 39.02 47.20 2.72 o 3 1 1 3145.01 3020.04 16.38 o 5 1 1 3461.22 3440.81 21.58 o 7 1 1 43.58 53.00 7.80 o 9 1 1 442.56 452.60 19.57 o 11 1 1 161.65 187.58 17.95 o -12 2 1 647.71 625.53 27.49 o -10 2 1 327.80 345.16 16.63 o -8 2 1 395.73 416.69 15.21 o -6 2 1 70.21 81.78 6.21 o -4 2 1 585.69 620.87 9.11 o -2 2 1 368.23 291.36 7.51 o 0 2 1 4322.74 3917.40 21.51 o 2 2 1 4733.04 4573.90 21.74 o 4 2 1 688.90 657.14 13.22 o 6 2 1 63.81 70.87 6.86 o 8 2 1 204.16 216.15 11.18 o 10 2 1 130.17 138.41 17.17 o 12 2 1 153.91 148.43 19.56 o -13 3 1 372.96 394.08 26.00 o -11 3 1 17.95 13.20 15.42 o -9 3 1 357.48 368.22 16.04 o -7 3 1 11.93 6.30 5.95 o -5 3 1 212.07 202.33 7.31 o -3 3 1 860.67 775.29 13.85 o -1 3 1 2521.96 2536.77 17.30 o 1 3 1 0.04 3.61 6.57 o 3 3 1 2265.42 2335.20 21.90 o 5 3 1 1011.96 985.80 13.00 o 7 3 1 104.29 110.91 8.65 o 9 3 1 5.90 4.83 13.56 o 11 3 1 337.96 338.06 22.71 o -12 4 1 284.62 295.22 23.61 o -10 4 1 8.71 10.99 14.52 o -8 4 1 3.99 5.49 9.28 o -6 4 1 1888.98 1957.89 24.26 o -4 4 1 10.49 99.47 49.27 o -2 4 1 0.00 2.47 5.53 o 0 4 1 18.95 25.73 5.21 o 2 4 1 190.35 233.81 9.33 o 4 4 1 32.05 30.96 8.00 o 6 4 1 3.45 5.82 6.27 o 8 4 1 771.66 817.69 20.81 o 10 4 1 12.23 13.93 15.23 o 12 4 1 23.04 26.31 17.37 o -11 5 1 10.15 14.63 20.58 o -9 5 1 4.49 3.50 17.61 o -7 5 1 2075.50 2170.23 30.71 o -5 5 1 12.00 11.52 6.13 o -3 5 1 4440.32 4619.07 29.32 o -1 5 1 3177.41 3022.95 21.43 o 1 5 1 31.66 29.21 4.64 o 3 5 1 2272.45 2222.83 24.50 o 5 5 1 1307.37 1266.58 21.55 o 7 5 1 0.19 1.16 10.60 o 9 5 1 1075.07 1088.50 37.70 o 11 5 1 12.02 17.83 20.89 o -12 6 1 0.14 -5.89 21.44 o -10 6 1 11.00 3.80 18.43 o -8 6 1 18.88 19.05 18.68 o -6 6 1 400.30 403.24 16.48 o -4 6 1 1677.39 1768.31 22.14 o -2 6 1 890.65 880.62 13.19 o 0 6 1 2517.23 2548.98 22.58 o 2 6 1 1086.02 1052.01 18.03 o 4 6 1 250.38 244.35 12.30 o 6 6 1 989.01 1028.85 22.16 o 8 6 1 112.15 97.73 20.08 o 10 6 1 4.17 3.31 19.23 o -11 7 1 316.20 327.60 29.65 o -9 7 1 13.16 15.20 18.43 o -7 7 1 465.04 479.01 20.27 o -5 7 1 885.28 922.53 22.58 o -3 7 1 711.26 748.61 13.06 o -1 7 1 2075.70 2130.31 18.15 o 1 7 1 0.49 -0.03 5.61 o 3 7 1 778.74 784.91 17.78 o 5 7 1 122.63 127.50 12.57 o 7 7 1 559.44 555.00 19.96 o 9 7 1 177.28 198.96 23.38 o 11 7 1 9.56 6.61 21.46 o -10 8 1 348.57 315.68 28.30 o -8 8 1 134.70 127.34 21.18 o -6 8 1 0.51 -2.51 12.94 o -4 8 1 902.42 873.84 20.58 o -2 8 1 220.76 208.78 9.12 o 0 8 1 555.88 586.18 16.06 o 2 8 1 641.21 646.02 16.60 o 4 8 1 95.65 92.39 12.03 o 6 8 1 266.96 273.20 16.20 o 8 8 1 0.78 8.10 17.87 o 10 8 1 103.25 90.29 23.34 o -11 9 1 6.11 -7.74 20.08 o -9 9 1 70.95 59.05 22.24 o -7 9 1 98.65 92.23 20.08 o -5 9 1 269.12 264.42 16.22 o -3 9 1 59.79 38.27 11.57 o -1 9 1 223.93 207.02 10.86 o 1 9 1 3.61 5.50 9.55 o 3 9 1 338.97 327.87 15.63 o 5 9 1 111.48 132.93 14.67 o 7 9 1 93.02 91.79 14.16 o 9 9 1 93.45 86.01 23.34 o -10 10 1 67.14 68.60 28.01 o -8 10 1 90.67 97.60 18.83 o -6 10 1 195.36 190.78 15.39 o -4 10 1 2210.46 2251.12 34.44 o -2 10 1 234.88 218.28 15.14 o 0 10 1 2619.11 2567.41 30.71 o 2 10 1 2791.51 2875.96 34.63 o 4 10 1 92.35 105.63 13.85 o 6 10 1 1772.80 1846.81 33.06 o 8 10 1 74.91 53.03 21.69 o -9 11 1 14.89 7.43 19.00 o -7 11 1 658.28 642.62 28.31 o -5 11 1 5.46 11.82 13.08 o -3 11 1 0.11 0.04 12.77 o -1 11 1 4670.62 4726.65 47.31 o 1 11 1 1.04 2.66 13.02 o 3 11 1 4136.01 4172.37 53.85 o 5 11 1 106.47 108.63 14.72 o 7 11 1 18.03 16.24 15.65 o 9 11 1 297.46 309.12 31.63 o -8 12 1 179.13 199.65 24.47 o -6 12 1 282.38 293.94 18.92 o -4 12 1 252.44 246.53 17.47 o -2 12 1 544.26 472.43 19.80 o 0 12 1 1011.20 959.43 31.60 o 2 12 1 1308.46 1311.89 29.39 o 4 12 1 677.72 637.20 26.48 o 6 12 1 66.90 56.51 16.14 o 8 12 1 85.19 97.60 25.03 o -7 13 1 105.19 103.04 19.87 o -5 13 1 0.21 5.12 14.50 o -3 13 1 32.85 52.44 14.53 o -1 13 1 152.57 141.75 20.36 o 1 13 1 8.68 11.61 18.10 o 3 13 1 165.75 160.63 17.43 o 5 13 1 1.51 11.19 16.19 o 7 13 1 20.26 3.07 19.97 o -6 14 1 45.43 39.35 15.24 o -4 14 1 30.15 28.52 19.18 o -2 14 1 0.19 3.17 19.41 o 0 14 1 40.57 34.21 17.35 o 2 14 1 16.21 25.93 19.42 o 4 14 1 31.75 33.00 15.49 o -3 15 1 202.97 260.75 25.58 o -1 15 1 0.31 -0.77 17.13 o 1 15 1 7.96 17.34 17.19 o 3 15 1 0.15 -19.84 19.97 o -12 0 2 0.18 1.39 18.83 o -10 0 2 39.47 30.72 16.61 o -8 0 2 802.38 870.70 27.45 o -6 0 2 61.52 64.72 11.55 o -4 0 2 703.50 708.64 17.59 o -2 0 2 2403.25 2181.19 23.81 o 0 0 2 4125.69 3713.24 27.12 o 2 0 2 200853.31 212916.55 855.38 o 4 0 2 16.67 29.08 7.30 o 6 0 2 3271.17 3257.82 31.65 o 8 0 2 124.58 123.04 31.12 o 10 0 2 7.66 3.11 17.06 o 12 0 2 245.74 217.88 38.91 o -13 1 2 30.76 35.12 16.34 o -11 1 2 128.23 139.78 14.13 o -9 1 2 156.68 165.42 13.25 o -7 1 2 1283.53 1313.64 21.22 o -5 1 2 3771.38 3870.49 22.33 o -3 1 2 4549.84 4208.53 34.85 o -1 1 2 30083.21 27413.52 448.35 o 1 1 2 4424.12 4231.79 20.53 o 3 1 2 6161.25 5878.21 27.44 o 5 1 2 11419.17 11567.74 40.94 o 7 1 2 498.90 484.85 12.18 o 9 1 2 184.70 204.76 14.24 o 11 1 2 162.07 159.65 18.40 o -12 2 2 107.41 91.85 17.82 o -10 2 2 35.60 39.28 11.83 o -8 2 2 2423.47 2461.36 30.37 o -6 2 2 336.26 348.49 11.77 o -4 2 2 2018.44 2040.29 30.73 o -2 2 2 1761.84 1709.96 37.07 o 0 2 2 249.61 208.96 6.80 o 2 2 2 137.99 120.17 5.97 o 4 2 2 38.82 29.18 5.30 o 6 2 2 8.77 6.90 6.26 o 8 2 2 1.17 0.50 8.54 o 10 2 2 163.78 177.40 17.94 o 12 2 2 349.90 343.17 23.89 o -13 3 2 17.81 21.75 16.98 o -11 3 2 451.07 461.14 23.64 o -9 3 2 398.79 410.35 19.43 o -7 3 2 357.25 378.66 9.14 o -5 3 2 661.26 659.32 9.70 o -3 3 2 2.57 2.33 7.11 o -1 3 2 1084.61 1051.87 15.02 o 1 3 2 1294.78 1230.01 16.90 o 3 3 2 1.27 8.14 6.12 o 5 3 2 223.50 231.53 7.88 o 7 3 2 19.36 19.69 7.80 o 9 3 2 7.29 10.10 13.91 o 11 3 2 97.55 77.76 18.12 o -12 4 2 454.03 474.92 25.60 o -10 4 2 5.90 15.19 14.22 o -8 4 2 83.29 74.55 10.53 o -6 4 2 610.44 661.04 12.87 o -4 4 2 7846.92 8038.30 94.49 o -2 4 2 1.57 0.73 6.37 o 0 4 2 941.65 936.07 9.74 o 2 4 2 325.52 336.26 10.73 o 4 4 2 57.56 46.23 7.50 o 6 4 2 288.73 280.18 14.04 o 8 4 2 713.90 713.50 18.98 o 10 4 2 157.37 144.56 17.79 o -13 5 2 129.44 141.48 25.79 o -11 5 2 503.30 488.31 30.51 o -9 5 2 15.03 10.94 18.13 o -7 5 2 82.66 78.73 8.40 o -5 5 2 2044.43 2228.05 29.26 o -3 5 2 304.77 340.86 9.75 o -1 5 2 5816.87 5914.48 36.90 o 1 5 2 888.94 893.20 11.10 o 3 5 2 405.28 411.34 13.31 o 5 5 2 1337.80 1331.50 23.39 o 7 5 2 38.02 29.54 11.81 o 9 5 2 518.54 518.35 25.18 o 11 5 2 45.67 43.15 20.33 o -12 6 2 27.95 22.18 20.91 o -10 6 2 1078.71 1093.08 39.63 o -8 6 2 180.45 190.30 21.44 o -6 6 2 66.58 65.99 8.12 o -4 6 2 1376.90 1564.50 18.83 o -2 6 2 2240.05 2400.69 23.51 o 0 6 2 3690.11 4159.79 42.55 o 2 6 2 1699.27 1730.03 23.26 o 4 6 2 712.62 739.28 18.27 o 6 6 2 165.39 176.10 13.97 o 8 6 2 376.81 367.55 17.76 o 10 6 2 2.70 18.60 18.38 o -11 7 2 823.41 886.69 39.61 o -9 7 2 64.20 70.05 20.27 o -7 7 2 56.31 52.63 15.09 o -5 7 2 1873.55 1946.13 22.82 o -3 7 2 2718.43 2951.80 25.66 o -1 7 2 197.12 135.03 8.96 o 1 7 2 118.69 130.20 6.84 o 3 7 2 215.80 210.63 12.44 o 5 7 2 219.72 225.25 14.60 o 7 7 2 573.99 607.41 20.54 o 9 7 2 595.32 595.93 27.83 o -10 8 2 592.62 546.56 33.00 o -8 8 2 2102.66 2057.23 39.94 o -6 8 2 941.29 954.78 22.24 o -4 8 2 541.96 556.99 14.27 o -2 8 2 262.65 261.32 10.57 o 0 8 2 2.51 3.29 6.47 o 2 8 2 13.98 9.27 9.93 o 4 8 2 83.99 82.82 12.62 o 6 8 2 42.32 33.41 12.76 o 8 8 2 56.59 50.21 16.77 o 10 8 2 273.84 280.29 28.60 o -11 9 2 558.36 596.26 36.31 o -9 9 2 991.98 937.66 31.40 o -7 9 2 4.44 -1.08 14.96 o -5 9 2 1157.91 1147.06 24.90 o -3 9 2 23.31 19.66 11.71 o -1 9 2 190.45 186.73 11.32 o 1 9 2 25.17 34.91 10.55 o 3 9 2 79.86 69.91 13.22 o 5 9 2 2.75 3.54 12.60 o 7 9 2 87.02 93.01 14.46 o 9 9 2 412.11 455.65 31.86 o -10 10 2 97.37 82.71 23.09 o -8 10 2 92.38 72.29 17.04 o -6 10 2 227.01 230.07 15.90 o -4 10 2 1708.89 1760.63 30.57 o -2 10 2 1204.98 1249.64 25.10 o 0 10 2 1.63 -0.49 10.60 o 2 10 2 6.92 1.62 12.21 o 4 10 2 53.49 68.33 13.71 o 6 10 2 633.85 630.70 22.31 o 8 10 2 682.34 751.00 31.43 o -9 11 2 72.36 62.34 18.34 o -7 11 2 272.07 289.67 21.78 o -5 11 2 524.86 480.85 19.80 o -3 11 2 118.76 107.78 14.78 o -1 11 2 682.39 663.74 27.24 o 1 11 2 1777.31 1734.10 35.48 o 3 11 2 1600.64 1563.38 29.73 o 5 11 2 223.16 209.61 17.16 o 7 11 2 65.40 69.81 15.16 o -8 12 2 120.94 105.98 20.19 o -6 12 2 8.68 9.37 13.84 o -4 12 2 49.75 30.65 13.69 o -2 12 2 126.34 85.36 18.05 o 0 12 2 170.63 131.08 15.33 o 2 12 2 530.62 549.00 24.34 o 4 12 2 486.33 495.26 24.79 o 6 12 2 259.15 238.57 18.56 o -7 13 2 12.10 3.55 17.89 o -5 13 2 6.11 7.39 13.88 o -3 13 2 1.92 6.83 17.62 o -1 13 2 816.94 803.95 26.93 o 1 13 2 416.66 395.83 20.56 o 3 13 2 283.87 284.65 22.29 o 5 13 2 937.16 994.37 34.13 o -6 14 2 173.38 218.35 22.85 o -4 14 2 1.71 0.98 19.14 o -2 14 2 22.59 15.95 19.45 o 0 14 2 51.23 72.22 17.59 o 2 14 2 304.01 297.54 20.29 o 4 14 2 101.35 100.28 17.64 o -3 15 2 129.62 160.85 21.87 o -1 15 2 124.24 135.91 19.71 o 1 15 2 21.54 24.76 21.08 o -13 1 3 377.61 382.71 23.79 o -11 1 3 321.37 333.49 17.16 o -9 1 3 54.31 43.62 11.57 o -7 1 3 1235.40 1221.41 15.47 o -5 1 3 3593.82 3615.98 21.45 o -3 1 3 456.17 382.08 7.93 o -1 1 3 4330.22 3680.65 23.13 o 1 1 3 3815.52 3768.50 18.78 o 3 1 3 118.69 116.58 5.72 o 5 1 3 867.81 884.70 12.57 o 7 1 3 1700.23 1729.01 20.70 o 9 1 3 9.88 11.28 12.37 o 11 1 3 114.43 102.67 23.34 o -12 2 3 177.49 152.75 18.99 o -10 2 3 988.32 989.62 23.91 o -8 2 3 413.47 435.59 15.43 o -6 2 3 216.27 270.23 8.85 o -4 2 3 98.83 89.58 6.54 o -2 2 3 1101.69 1076.44 13.20 o 0 2 3 214.74 196.99 7.48 o 2 2 3 433.76 394.82 9.42 o 4 2 3 1390.34 1413.85 15.08 o 6 2 3 394.87 385.54 10.97 o 8 2 3 8.51 11.79 10.28 o 10 2 3 270.16 264.97 20.77 o -13 3 3 209.35 217.95 21.22 o -11 3 3 1075.15 1108.83 31.45 o -9 3 3 19.63 14.45 10.73 o -7 3 3 693.61 660.93 14.12 o -5 3 3 1144.86 1235.00 13.42 o -3 3 3 13.54 7.74 6.33 o -1 3 3 91.22 80.59 7.08 o 1 3 3 1133.85 1098.00 13.24 o 3 3 3 2.57 5.42 7.24 o 5 3 3 988.33 1025.96 14.18 o 7 3 3 611.73 624.80 15.82 o 9 3 3 11.85 19.96 13.25 o 11 3 3 6.76 9.93 16.29 o -12 4 3 169.80 165.51 19.67 o -10 4 3 736.70 770.90 26.95 o -8 4 3 438.69 450.81 13.47 o -6 4 3 83.76 105.01 7.70 o -4 4 3 3920.15 3943.74 45.37 o -2 4 3 7.06 7.99 6.58 o 0 4 3 28.24 34.40 5.12 o 2 4 3 3.74 5.60 6.26 o 4 4 3 113.37 117.95 8.99 o 6 4 3 38.02 38.69 10.16 o 8 4 3 0.09 4.01 10.69 o 10 4 3 296.67 278.05 19.37 o -13 5 3 149.25 151.89 24.69 o -11 5 3 618.36 656.66 33.55 o -9 5 3 23.39 26.66 17.82 o -7 5 3 16.08 20.01 9.49 o -5 5 3 2486.76 2631.01 23.46 o -3 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