#------------------------------------------------------------------------------ #$Date: 2017-07-22 08:52:58 +0300 (Sat, 22 Jul 2017) $ #$Revision: 198921 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/65/1546587.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_1546587 _cell_angle_alpha 90.000 _cell_angle_beta 115.621 _cell_angle_gamma 90.000 _cell_length_a 14.6454 _cell_length_b 12.0415 _cell_length_c 15.1149 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.8139 _cod_data_source_file hb4159Isup2.hkl _cod_data_source_block I _shelx_title ' ouzidan-aj-4_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 516.29 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 0 574.37 531.55 12.55 o 4 0 0 170.39 131.14 6.98 o 6 0 0 2028.79 2282.16 82.92 o 8 0 0 3584.04 4482.30 160.74 o 10 0 0 1108.04 1114.76 36.07 o 12 0 0 25.13 38.03 8.04 o 14 0 0 21.95 16.86 6.27 o 1 1 0 29370.46 27966.16 309.32 o 3 1 0 126.59 195.07 6.81 o 5 1 0 7508.44 7879.75 50.58 o 9 1 0 13.85 11.76 10.59 o 11 1 0 113.92 95.76 5.48 o 13 1 0 29.78 26.15 3.78 o 15 1 0 164.85 175.82 8.94 o 0 2 0 2863.45 2874.24 25.29 o 2 2 0 751.14 827.60 27.25 o 4 2 0 3406.48 3424.28 27.17 o 6 2 0 71.48 92.47 6.14 o 8 2 0 336.74 342.83 25.08 o 10 2 0 319.86 272.57 9.04 o 12 2 0 43.80 35.79 4.25 o 14 2 0 45.61 38.21 3.98 o 16 2 0 0.68 1.18 1.96 o 1 3 0 3291.88 3640.16 48.81 o 3 3 0 1874.43 2211.56 39.08 o 5 3 0 10859.38 11889.66 87.91 o 7 3 0 824.71 838.89 28.02 o 9 3 0 428.45 448.49 45.28 o 11 3 0 965.02 868.24 19.28 o 13 3 0 48.50 36.68 4.12 o 15 3 0 90.50 93.99 6.02 o 0 4 0 4408.63 5091.03 39.99 o 2 4 0 39.84 28.15 4.90 o 4 4 0 19670.60 22258.73 137.57 o 6 4 0 538.09 667.20 20.47 o 8 4 0 959.71 999.70 62.73 o 10 4 0 3.27 16.47 3.66 o 12 4 0 312.14 316.10 14.42 o 14 4 0 141.36 150.24 13.82 o 1 5 0 1600.61 1583.45 55.47 o 3 5 0 8234.19 9822.33 115.26 o 5 5 0 6105.71 7245.42 92.93 o 7 5 0 152.36 125.84 21.76 o 9 5 0 709.43 659.02 19.96 o 11 5 0 128.81 147.45 10.19 o 13 5 0 220.35 219.87 11.30 o 15 5 0 0.20 -0.78 1.96 o 0 6 0 324.35 302.85 27.44 o 2 6 0 994.79 1270.40 55.08 o 4 6 0 0.01 6.66 5.29 o 6 6 0 1093.11 1311.37 65.08 o 8 6 0 319.28 339.63 14.20 o 10 6 0 1276.14 1271.11 23.27 o 12 6 0 85.42 92.75 7.84 o 14 6 0 4.24 5.10 3.33 o 1 7 0 6711.26 7974.68 151.13 o 3 7 0 449.47 450.45 37.05 o 5 7 0 185.26 174.62 23.33 o 7 7 0 127.97 122.90 8.59 o 9 7 0 62.06 69.78 7.14 o 11 7 0 45.10 38.09 4.25 o 13 7 0 152.96 168.97 12.15 o 0 8 0 26.96 58.02 13.53 o 2 8 0 137.07 179.75 26.07 o 4 8 0 5.84 17.45 10.39 o 6 8 0 6.34 8.30 2.74 o 8 8 0 652.29 604.04 19.81 o 10 8 0 1.17 8.23 3.33 o 12 8 0 95.89 120.55 10.39 o 1 9 0 2554.27 2710.76 102.71 o 3 9 0 53.25 53.98 5.79 o 5 9 0 253.40 243.26 17.45 o 7 9 0 19.79 26.27 7.25 o 9 9 0 224.56 213.47 16.47 o 11 9 0 193.56 185.43 9.22 o 0 10 0 366.78 379.30 23.72 o 2 10 0 205.01 194.59 11.15 o 4 10 0 1010.48 1011.46 34.89 o 6 10 0 247.70 229.93 12.27 o 8 10 0 647.99 617.27 27.44 o 10 10 0 40.42 44.40 4.88 o 1 11 0 370.72 395.31 13.53 o 3 11 0 49.73 58.49 4.37 o 5 11 0 74.61 53.24 6.16 o 7 11 0 214.72 194.65 15.88 o 9 11 0 78.51 90.40 6.30 o 0 12 0 186.13 212.93 11.82 o 2 12 0 10.87 10.93 1.90 o 4 12 0 364.95 361.70 14.61 o 6 12 0 216.12 213.83 10.67 o 8 12 0 83.02 103.11 9.60 o 1 13 0 18.55 19.48 3.05 o 3 13 0 121.73 111.33 7.48 o 5 13 0 22.55 21.48 3.46 o 7 13 0 63.93 67.82 7.06 o 0 14 0 82.72 87.03 8.43 o 2 14 0 54.73 44.69 6.47 o 4 14 0 7.61 1.18 2.35 o -16 1 1 9.06 14.11 4.12 o -14 1 1 67.35 70.86 5.60 o -12 1 1 76.71 59.74 5.17 o -10 1 1 362.90 299.32 36.26 o -8 1 1 2427.51 2519.64 60.75 o -6 1 1 5027.41 4953.17 59.98 o -4 1 1 6264.31 6096.72 42.46 o -2 1 1 12690.24 13402.63 33.38 o 0 1 1 11177.58 11573.18 54.00 o 2 1 1 10107.85 9813.93 67.47 o 4 1 1 2546.90 2718.04 37.00 o 6 1 1 659.33 915.61 23.57 o 8 1 1 3787.03 4200.44 89.68 o 10 1 1 423.08 388.01 9.57 o 12 1 1 479.62 441.96 11.88 o 14 1 1 228.95 228.52 11.22 o -15 2 1 2.11 2.54 2.10 o -13 2 1 450.68 438.72 13.81 o -11 2 1 62.17 74.49 5.65 o -9 2 1 1.90 -8.43 8.43 o -7 2 1 375.15 488.20 20.30 o -5 2 1 140.47 211.87 8.02 o -3 2 1 3812.86 3700.10 37.04 o -1 2 1 9554.21 10313.50 54.64 o 1 2 1 445.52 490.72 15.09 o 3 2 1 3699.97 3925.62 42.57 o 5 2 1 177.84 219.50 24.64 o 7 2 1 45.55 39.55 6.55 o 9 2 1 32.59 17.84 10.78 o 11 2 1 1.67 1.36 2.07 o 13 2 1 189.48 180.93 8.59 o 15 2 1 63.82 75.47 7.84 o -16 3 1 13.15 14.11 3.33 o -14 3 1 135.37 146.36 9.28 o -12 3 1 1.43 -2.92 2.92 o -10 3 1 1212.50 1104.18 22.18 o -8 3 1 57.89 34.47 8.52 o -6 3 1 295.58 291.42 12.36 o -4 3 1 771.44 700.66 14.12 o -2 3 1 15579.12 15869.27 91.15 o 0 3 1 257.21 331.86 11.96 o 2 3 1 4660.56 4908.14 74.88 o 4 3 1 8579.72 9784.51 78.12 o 6 3 1 425.19 429.34 23.49 o 8 3 1 701.62 693.52 52.93 o 10 3 1 660.90 643.53 14.33 o 12 3 1 1.71 1.79 2.41 o 14 3 1 15.03 15.03 3.32 o -15 4 1 2.64 5.06 2.45 o -13 4 1 296.86 289.46 13.44 o -11 4 1 1396.33 1292.83 23.50 o -9 4 1 3052.72 3106.72 117.81 o -7 4 1 1353.17 1423.45 62.22 o -5 4 1 336.88 456.17 17.59 o -3 4 1 2847.28 3209.76 43.81 o -1 4 1 9839.54 10400.08 131.04 o 1 4 1 156.64 227.73 13.53 o 3 4 1 14898.74 15122.74 171.91 o 5 4 1 228.18 226.53 16.76 o 7 4 1 1667.77 1826.73 53.88 o 9 4 1 15.59 18.09 3.14 o 11 4 1 132.03 121.35 7.69 o 13 4 1 142.77 139.96 9.14 o 15 4 1 190.39 233.46 11.76 o -14 5 1 65.65 67.12 6.10 o -12 5 1 375.60 398.10 24.01 o -10 5 1 1321.54 1257.16 22.75 o -8 5 1 1.35 18.82 10.00 o -6 5 1 34.77 28.91 7.69 o -4 5 1 10236.11 12824.75 110.10 o -2 5 1 3477.42 4193.88 53.75 o 0 5 1 6293.80 7450.06 109.77 o 2 5 1 6687.95 7481.33 112.61 o 4 5 1 1141.52 1552.54 44.98 o 6 5 1 11.94 28.93 5.79 o 8 5 1 218.25 214.57 14.22 o 10 5 1 3800.32 3741.46 67.63 o 12 5 1 33.47 30.06 5.68 o 14 5 1 1.85 3.53 2.94 o -13 6 1 0.93 3.83 2.67 o -11 6 1 751.86 788.89 18.36 o -9 6 1 178.90 159.35 10.25 o -7 6 1 543.40 499.34 38.03 o -5 6 1 2706.33 2876.90 63.41 o -3 6 1 7178.92 8837.56 146.62 o -1 6 1 2223.98 2661.75 76.45 o 1 6 1 17.29 68.02 14.70 o 3 6 1 2003.31 1994.70 74.49 o 5 6 1 99.69 150.35 23.72 o 7 6 1 674.67 695.09 28.03 o 9 6 1 3166.60 3187.57 119.08 o 11 6 1 177.80 190.41 11.36 o 13 6 1 5.71 5.29 3.53 o -14 7 1 11.75 6.66 2.74 o -12 7 1 61.06 54.25 4.80 o -10 7 1 875.01 827.88 38.81 o -8 7 1 32.04 25.97 4.43 o -6 7 1 34.20 47.24 15.49 o -4 7 1 754.48 876.60 52.53 o -2 7 1 1491.45 1756.08 121.43 o 0 7 1 567.80 649.35 31.47 o 2 7 1 39.33 73.50 11.16 o 4 7 1 20.12 5.17 6.09 o 6 7 1 195.68 213.63 13.13 o 8 7 1 437.69 441.04 16.63 o 10 7 1 364.81 373.65 13.07 o 12 7 1 0.90 -1.96 4.12 o -13 8 1 22.73 28.23 4.90 o -11 8 1 99.07 86.34 5.95 o -9 8 1 231.78 210.40 11.85 o -7 8 1 201.75 186.94 10.87 o -5 8 1 2864.48 2813.12 40.83 o -3 8 1 512.80 488.48 40.97 o -1 8 1 932.48 936.97 61.16 o 1 8 1 25.40 30.95 14.02 o 3 8 1 652.67 719.20 52.53 o 5 8 1 1119.50 1033.61 34.30 o 7 8 1 847.46 797.21 31.56 o 9 8 1 3.39 -1.96 4.31 o 11 8 1 236.27 248.95 16.27 o 13 8 1 4.94 9.80 2.94 o -12 9 1 13.07 15.97 2.59 o -10 9 1 97.16 85.29 7.05 o -8 9 1 271.25 229.34 17.25 o -6 9 1 429.46 337.94 20.78 o -4 9 1 8.90 12.79 8.62 o -2 9 1 153.42 137.88 10.85 o 0 9 1 7604.81 8256.16 187.98 o 2 9 1 235.34 191.53 15.09 o 4 9 1 401.87 367.15 20.78 o 6 9 1 371.01 313.24 19.99 o 8 9 1 1.65 4.70 4.12 o 10 9 1 15.79 17.20 3.72 o 12 9 1 7.17 3.72 2.35 o -11 10 1 145.96 142.08 8.72 o -9 10 1 20.21 17.64 5.49 o -7 10 1 393.01 295.25 13.65 o -5 10 1 7.44 11.37 4.70 o -3 10 1 9.31 5.25 2.13 o -1 10 1 64.55 66.92 9.31 o 1 10 1 3377.41 3368.22 78.80 o 3 10 1 214.53 192.30 11.01 o 5 10 1 922.89 824.17 22.94 o 7 10 1 36.87 40.58 8.04 o 9 10 1 66.99 53.91 8.23 o 11 10 1 5.75 4.51 2.55 o -10 11 1 501.09 516.71 20.58 o -8 11 1 15.07 15.29 5.88 o -6 11 1 5.02 2.48 2.76 o -4 11 1 20.73 25.94 4.57 o -2 11 1 19.00 18.75 2.72 o 0 11 1 142.47 123.53 7.76 o 2 11 1 545.44 514.38 17.78 o 4 11 1 226.69 224.16 12.20 o 6 11 1 422.55 433.94 16.01 o 8 11 1 73.67 73.51 9.02 o 10 11 1 4.20 1.75 1.67 o -9 12 1 73.34 69.39 7.64 o -7 12 1 62.46 48.45 5.05 o -5 12 1 45.76 61.16 6.23 o -3 12 1 27.10 23.32 2.96 o -1 12 1 217.05 214.12 8.29 o 1 12 1 1.09 3.69 1.90 o 3 12 1 141.10 119.09 7.83 o 5 12 1 20.55 18.15 3.57 o 7 12 1 54.76 50.77 7.06 o -8 13 1 4.38 8.82 2.74 o -6 13 1 382.61 369.14 12.12 o -4 13 1 69.41 87.32 7.06 o -2 13 1 63.75 59.23 5.94 o 0 13 1 239.74 230.69 9.08 o 2 13 1 1.44 2.07 1.57 o 4 13 1 172.91 168.27 8.92 o 6 13 1 64.41 65.86 7.25 o -5 14 1 273.88 297.36 13.33 o -3 14 1 55.36 67.23 7.64 o -1 14 1 10.52 7.71 3.53 o 1 14 1 9.56 8.92 2.42 o 3 14 1 58.49 74.29 7.45 o -16 0 2 163.35 151.52 11.17 o -14 0 2 1744.26 1687.42 31.74 o -12 0 2 327.67 359.15 26.36 o -10 0 2 522.52 556.70 46.85 o -8 0 2 3916.75 4219.72 110.36 o -6 0 2 23671.92 23306.09 315.79 o -4 0 2 13112.68 11938.66 170.24 o -2 0 2 10872.24 10522.15 91.54 o 0 0 2 730.30 1033.51 24.31 o 2 0 2 18428.90 16656.20 134.67 o 4 0 2 238.24 272.66 22.93 o 6 0 2 22018.51 23615.30 253.65 o 8 0 2 797.77 1047.53 65.86 o 10 0 2 6.77 10.16 4.90 o 12 0 2 133.07 126.16 9.27 o 14 0 2 752.85 856.61 28.42 o -15 1 2 44.82 46.24 4.27 o -13 1 2 311.08 266.90 9.24 o -11 1 2 74.31 73.19 4.74 o -9 1 2 103.70 124.57 14.62 o -7 1 2 3020.01 3323.14 48.56 o -5 1 2 6101.18 5774.04 51.03 o -3 1 2 22620.43 21061.34 73.45 o -1 1 2 3487.07 3481.70 51.36 o 1 1 2 5869.08 5359.83 38.72 o 3 1 2 1793.27 1579.84 33.52 o 5 1 2 303.95 291.79 18.16 o 7 1 2 1796.61 2173.90 60.36 o 9 1 2 24.17 18.12 2.42 o 11 1 2 91.92 87.85 5.49 o 13 1 2 447.65 485.83 13.45 o 15 1 2 0.58 9.02 3.33 o -16 2 2 87.47 95.25 5.88 o -14 2 2 2.19 0.20 2.22 o -12 2 2 845.07 773.07 18.07 o -10 2 2 202.40 230.91 32.34 o -8 2 2 499.85 438.82 24.89 o -6 2 2 1471.99 1487.39 30.86 o -4 2 2 45.36 56.98 4.99 o -2 2 2 2114.22 2017.96 24.73 o 0 2 2 876.88 788.05 29.37 o 2 2 2 923.11 840.61 22.48 o 4 2 2 14.47 4.31 5.19 o 6 2 2 1345.89 1349.90 35.69 o 8 2 2 141.46 131.95 24.21 o 10 2 2 106.19 92.17 4.86 o 12 2 2 347.50 353.61 12.09 o 14 2 2 1.09 4.70 3.72 o -15 3 2 0.41 0.39 2.28 o -13 3 2 101.44 105.54 8.15 o -11 3 2 2.39 2.49 1.92 o -9 3 2 233.39 183.87 28.23 o -7 3 2 1041.92 1023.13 36.82 o -5 3 2 969.66 1013.20 25.49 o -3 3 2 7725.09 7781.69 70.27 o -1 3 2 4902.40 5191.78 72.14 o 1 3 2 1445.13 1547.75 28.13 o 3 3 2 69.14 88.14 8.68 o 5 3 2 31.11 47.96 6.82 o 7 3 2 367.86 369.68 25.28 o 9 3 2 11.00 8.48 2.34 o 11 3 2 26.63 28.58 4.33 o 13 3 2 0.05 -6.27 6.27 o -16 4 2 29.83 31.36 3.26 o -14 4 2 20.76 13.40 3.43 o -12 4 2 1186.59 1072.62 27.34 o -10 4 2 4723.59 4485.00 43.40 o -8 4 2 737.67 752.32 52.73 o -6 4 2 1335.99 1333.19 54.10 o -4 4 2 56.00 66.27 9.90 o -2 4 2 1216.08 1289.55 27.25 o 0 4 2 164.62 164.49 9.46 o 2 4 2 4235.23 4677.47 61.83 o 4 4 2 18.05 21.89 6.93 o 6 4 2 347.97 364.57 19.69 o 8 4 2 97.56 97.29 6.03 o 10 4 2 5089.00 4855.10 45.83 o 12 4 2 203.80 213.37 21.56 o 14 4 2 4.06 -1.76 3.33 o -15 5 2 60.37 82.13 5.78 o -13 5 2 81.34 82.03 7.55 o -11 5 2 4232.47 4053.38 41.26 o -9 5 2 1491.03 1579.55 38.24 o -7 5 2 2982.47 3327.70 147.41 o -5 5 2 298.78 379.73 20.15 o -3 5 2 12.54 40.67 6.66 o -1 5 2 3502.50 3759.35 45.49 o 1 5 2 4760.41 4777.07 62.55 o 3 5 2 355.07 357.93 29.99 o 5 5 2 1868.37 1950.01 81.54 o 7 5 2 569.59 564.73 47.63 o 9 5 2 832.45 854.84 33.32 o 11 5 2 1629.76 1694.42 41.07 o 13 5 2 26.83 17.84 4.70 o -14 6 2 56.22 55.67 5.36 o -12 6 2 0.22 -0.91 3.18 o -10 6 2 2.06 5.51 2.57 o -8 6 2 676.99 652.35 51.55 o -6 6 2 287.02 395.17 25.94 o -4 6 2 125.33 176.46 24.11 o -2 6 2 688.65 746.97 27.19 o 0 6 2 266.48 278.94 28.81 o 2 6 2 489.32 527.88 39.01 o 4 6 2 0.66 0.03 3.95 o 6 6 2 431.16 573.55 48.42 o 8 6 2 424.73 404.46 15.80 o 10 6 2 0.06 1.81 3.39 o 12 6 2 6.90 3.33 4.51 o -13 7 2 4.16 11.53 3.19 o -11 7 2 720.29 754.93 17.63 o -9 7 2 40.89 38.64 5.16 o -7 7 2 329.66 314.03 38.22 o -5 7 2 154.30 152.11 26.46 o -3 7 2 355.68 330.29 29.99 o -1 7 2 107.29 130.55 22.54 o 1 7 2 1355.27 1327.64 68.21 o 3 7 2 894.25 838.38 55.08 o 5 7 2 385.75 317.94 36.85 o 7 7 2 578.93 536.00 18.30 o 9 7 2 17.02 9.80 4.90 o 11 7 2 152.92 162.50 13.53 o 13 7 2 0.02 5.88 2.94 o -12 8 2 37.69 30.85 3.48 o -10 8 2 21.83 27.14 3.73 o -8 8 2 20.86 17.01 3.88 o -6 8 2 677.96 670.28 16.09 o -4 8 2 213.37 304.81 32.93 o -2 8 2 688.12 725.15 36.42 o 0 8 2 4.88 16.47 12.35 o 2 8 2 61.68 68.21 16.86 o 4 8 2 18.97 21.54 4.30 o 6 8 2 160.83 180.34 15.09 o 8 8 2 108.46 112.71 12.35 o 10 8 2 93.75 106.68 14.41 o 12 8 2 44.04 45.08 6.27 o -13 9 2 76.70 72.92 6.66 o -11 9 2 20.20 23.08 3.73 o -9 9 2 47.95 33.32 7.45 o -7 9 2 701.93 649.02 28.81 o -5 9 2 42.91 39.46 6.66 o -3 9 2 488.97 459.49 13.18 o -1 9 2 285.49 261.95 15.27 o 1 9 2 586.70 553.26 17.96 o 3 9 2 164.46 172.31 10.09 o 5 9 2 16.50 20.97 4.07 o 7 9 2 757.79 733.31 30.58 o 9 9 2 11.84 16.47 5.29 o 11 9 2 5.29 4.90 3.14 o -12 10 2 0.37 -0.98 2.55 o -10 10 2 135.83 155.05 13.13 o -8 10 2 104.83 86.05 11.17 o -6 10 2 170.70 222.29 16.66 o -4 10 2 86.16 89.58 6.14 o -2 10 2 2819.76 2651.86 68.21 o 0 10 2 5.20 3.96 2.33 o 2 10 2 1904.11 1807.50 44.59 o 4 10 2 8.02 2.22 2.79 o 6 10 2 24.26 29.21 6.66 o 8 10 2 2.07 7.64 4.70 o 10 10 2 36.57 46.06 4.23 o -11 11 2 0.11 1.18 2.35 o -9 11 2 0.77 -0.39 3.72 o -7 11 2 557.69 488.33 16.84 o -5 11 2 23.88 11.57 4.90 o -3 11 2 6.59 7.87 2.12 o -1 11 2 578.04 571.27 21.13 o 1 11 2 1323.99 1225.99 42.05 o 3 11 2 43.79 47.56 5.92 o 5 11 2 141.28 117.22 8.59 o 7 11 2 60.81 40.97 7.25 o 9 11 2 0.33 -1.18 1.66 o -10 12 2 56.76 65.67 6.66 o -8 12 2 17.97 18.43 4.90 o -6 12 2 147.36 134.33 8.73 o -4 12 2 10.00 7.75 2.31 o -2 12 2 326.43 358.16 15.15 o 0 12 2 28.14 25.94 3.64 o 2 12 2 296.71 307.24 9.44 o 4 12 2 0.05 -1.63 2.27 o 6 12 2 125.51 119.57 10.98 o 8 12 2 25.93 27.52 3.15 o -7 13 2 7.14 10.96 2.45 o -5 13 2 0.20 2.08 2.31 o -3 13 2 5.92 7.84 4.90 o -1 13 2 3.25 1.94 2.30 o 1 13 2 25.36 27.25 3.87 o 3 13 2 7.57 10.58 2.25 o 5 13 2 1.27 0.39 3.14 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