#------------------------------------------------------------------------------ #$Date: 2020-01-10 16:54:29 +0200 (Fri, 10 Jan 2020) $ #$Revision: 246632 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/69/1556953.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1556953 _cell_angle_alpha 90.000 _cell_angle_beta 99.901 _cell_angle_gamma 90.000 _cell_length_a 13.7822 _cell_length_b 10.7752 _cell_length_c 27.0787 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7480 _cod_data_source_file bt4083Isup2.hkl _cod_data_source_block I _shelx_title ' h68012 in I2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 525.48 _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+1/2' '-x+1/2, y+1/2, -z+1' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, z' 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 0 539.90 710.57 298.26 o 6 0 0 763.16 906.36 50.93 o 8 0 0 276125.66 297702.06 1028.61 o 10 0 0 12533.24 13038.46 275.86 o 12 0 0 42803.44 44386.96 501.09 o 14 0 0 93.39 93.20 27.78 o 16 0 0 14548.40 13852.73 85.13 o 18 0 0 4105.48 3444.44 57.05 o 1 1 0 16127.51 18313.69 94.09 o 3 1 0 55819.04 61982.09 100.79 o 5 1 0 10254.77 10740.17 40.10 o 7 1 0 10852.97 12333.59 47.01 o 9 1 0 1445.96 1525.77 18.68 o 11 1 0 1796.21 1827.78 22.85 o 13 1 0 627.00 583.62 20.37 o 15 1 0 125.93 138.05 16.29 o 17 1 0 79.53 145.81 25.34 o 0 2 0 586.04 616.03 207.01 o 2 2 0 447.11 458.47 6.24 o 4 2 0 97298.48 101000.68 1792.41 o 6 2 0 532.05 605.72 9.66 o 8 2 0 3.84 12.94 9.61 o 10 2 0 6309.81 6292.01 56.31 o 12 2 0 972.51 897.15 20.50 o 14 2 0 2278.04 2142.26 57.65 o 16 2 0 76.47 60.65 22.34 o 1 3 0 4094.73 4144.53 40.11 o 3 3 0 214.98 185.78 7.71 o 5 3 0 683.31 629.24 11.81 o 7 3 0 280.88 227.99 9.71 o 9 3 0 717.00 763.65 14.16 o 11 3 0 449.74 475.99 15.48 o 13 3 0 512.78 440.52 28.38 o 15 3 0 26.95 24.91 22.88 o 17 3 0 62.99 95.74 26.12 o 0 4 0 29880.06 32685.63 524.84 o 2 4 0 0.11 -5.25 5.25 o 4 4 0 25094.30 23644.22 256.29 o 6 4 0 1211.45 1212.79 15.94 o 8 4 0 1661.82 1855.82 19.63 o 10 4 0 2877.51 2716.81 21.95 o 12 4 0 430.74 384.14 18.03 o 14 4 0 2585.72 2776.22 30.34 o 16 4 0 2.46 19.58 20.23 o 1 5 0 791.03 1079.20 20.01 o 3 5 0 13259.04 14819.19 26.78 o 5 5 0 1484.96 1712.07 21.51 o 7 5 0 8119.12 8402.63 32.83 o 9 5 0 0.47 7.64 12.16 o 11 5 0 3216.57 3181.95 40.14 o 13 5 0 170.01 157.82 17.16 o 15 5 0 3840.37 3726.15 31.12 o 17 5 0 50.24 58.85 33.16 o 0 6 0 5807.78 4907.83 160.26 o 2 6 0 58.08 70.32 7.95 o 4 6 0 21089.94 22607.99 367.44 o 6 6 0 3560.19 3753.98 29.72 o 8 6 0 834.62 749.96 17.74 o 10 6 0 68.75 76.33 12.46 o 12 6 0 514.31 526.95 20.67 o 14 6 0 5822.58 5737.13 94.72 o 16 6 0 65.85 70.37 20.96 o 1 7 0 768.72 643.55 10.31 o 3 7 0 4201.27 4087.49 17.95 o 5 7 0 8037.17 7805.55 80.63 o 7 7 0 145.23 120.24 15.94 o 9 7 0 1898.21 1872.16 41.52 o 11 7 0 115.03 114.05 16.38 o 13 7 0 394.28 432.88 18.54 o 15 7 0 211.75 160.90 23.23 o 0 8 0 14427.71 13822.07 38.20 o 2 8 0 438.30 510.76 12.00 o 4 8 0 1692.97 1625.24 14.90 o 6 8 0 215.44 217.17 13.68 o 8 8 0 2786.60 2871.84 24.49 o 10 8 0 3803.91 4112.45 25.37 o 12 8 0 30.60 49.98 16.86 o 14 8 0 316.21 245.77 21.79 o 1 9 0 6696.06 6605.74 94.39 o 3 9 0 1296.08 1281.73 15.22 o 5 9 0 1196.83 1123.88 18.36 o 7 9 0 1324.47 1264.88 23.23 o 9 9 0 852.80 692.69 18.86 o 11 9 0 2722.09 2773.03 25.57 o 13 9 0 536.43 417.94 57.35 o 0 10 0 7956.34 7304.11 195.21 o 2 10 0 30.72 45.39 10.82 o 4 10 0 1184.64 1233.84 16.86 o 6 10 0 677.71 726.54 17.53 o 8 10 0 2512.38 2737.14 34.05 o 10 10 0 391.60 334.03 22.61 o 12 10 0 16.56 27.14 18.59 o 1 11 0 1497.84 1648.66 18.89 o 3 11 0 39.38 30.48 14.29 o 5 11 0 63.67 56.91 18.57 o 7 11 0 77.71 35.41 19.79 o 9 11 0 35.26 61.46 21.16 o 11 11 0 463.51 491.28 27.09 o 0 12 0 249.18 290.04 29.72 o 2 12 0 58.50 55.62 16.76 o 4 12 0 3621.75 3509.22 132.48 o 6 12 0 883.82 918.66 25.39 o 8 12 0 1.69 -8.03 19.55 o 1 13 0 43.77 59.99 16.41 o 3 13 0 557.22 550.57 20.91 o 5 13 0 441.41 442.87 28.68 o 7 13 0 180.35 154.84 27.52 o 0 14 0 472.19 437.34 26.88 o 2 14 0 81.71 40.90 24.74 o 4 14 0 862.47 852.64 60.19 o -18 1 1 1070.73 1002.67 87.67 o -16 1 1 3.58 -19.68 19.68 o -14 1 1 1377.61 1413.03 24.17 o -12 1 1 544.76 574.95 19.57 o -10 1 1 11025.05 11639.03 31.50 o -8 1 1 4679.05 5161.56 35.57 o -6 1 1 5218.66 4572.58 28.80 o -4 1 1 43054.30 45670.89 410.18 o -2 1 1 15733.38 18132.93 358.15 o 0 1 1 3534.31 3642.32 11.50 o 2 1 1 31700.62 28593.83 7156.52 o 4 1 1 125449.73 137336.50 230.31 o 6 1 1 1418.89 1862.49 14.99 o 8 1 1 1679.67 2119.74 15.17 o 10 1 1 3157.78 3241.19 24.28 o 12 1 1 8782.12 8898.28 37.07 o 14 1 1 1359.82 1233.59 24.05 o 16 1 1 2566.68 2665.97 34.51 o 18 1 1 0.39 -43.61 43.61 o -17 2 1 53.52 100.50 18.92 o -15 2 1 1480.12 1682.28 47.79 o -13 2 1 587.95 646.89 20.83 o -11 2 1 2277.26 2142.68 23.44 o -9 2 1 1174.86 1041.00 20.61 o -7 2 1 5887.64 5467.18 31.23 o -5 2 1 13550.62 13736.09 125.85 o -3 2 1 1532.64 1422.85 15.83 o -1 2 1 21010.27 23697.16 285.40 o 1 2 1 464.05 647.06 5.34 o 3 2 1 9280.13 9601.57 187.44 o 5 2 1 46.95 40.72 6.96 o 7 2 1 987.33 921.04 14.99 o 9 2 1 0.33 1.32 10.90 o 11 2 1 102.41 115.15 15.94 o 13 2 1 25.53 39.82 19.61 o 15 2 1 107.83 79.86 19.95 o 17 2 1 14.90 79.40 28.02 o -16 3 1 53.48 71.69 24.33 o -14 3 1 4944.60 5135.50 35.84 o -12 3 1 65.03 73.88 12.13 o -10 3 1 1616.57 1537.43 24.94 o -8 3 1 1229.94 1172.73 15.83 o -6 3 1 16656.63 16306.10 34.49 o -4 3 1 295.08 496.33 9.14 o -2 3 1 3039.80 3162.96 26.26 o 0 3 1 49564.17 49523.58 724.34 o 2 3 1 139.78 179.69 17.03 o 4 3 1 4249.76 5102.98 19.63 o 6 3 1 5032.78 5528.44 84.54 o 8 3 1 23335.78 22047.91 170.18 o 10 3 1 681.82 613.61 16.65 o 12 3 1 688.74 723.22 16.65 o 14 3 1 621.50 590.63 30.62 o 16 3 1 493.14 523.92 22.41 o -17 4 1 151.48 126.10 21.62 o -15 4 1 1172.05 1284.19 41.82 o -13 4 1 703.58 727.87 18.36 o -11 4 1 3565.81 3767.60 35.21 o -9 4 1 3957.97 4080.81 24.49 o -7 4 1 5900.87 6170.70 23.96 o -5 4 1 6301.53 6341.90 74.23 o -3 4 1 3929.91 4249.88 16.94 o -1 4 1 3416.26 3110.59 21.55 o 1 4 1 10290.44 11639.23 99.12 o 3 4 1 5721.29 5563.08 41.86 o 5 4 1 2318.01 2339.07 15.92 o 7 4 1 5.68 6.47 8.64 o 9 4 1 22.74 32.13 11.87 o 11 4 1 34.02 23.67 16.15 o 13 4 1 1099.10 1135.72 18.51 o 15 4 1 35.45 -22.95 22.95 o 17 4 1 451.78 504.14 28.84 o -16 5 1 38.54 64.07 25.19 o -14 5 1 580.24 541.88 22.97 o -12 5 1 44.06 40.74 11.59 o -10 5 1 33524.28 34294.51 220.07 o -8 5 1 3.03 0.91 14.46 o -6 5 1 5407.11 5918.80 25.16 o -4 5 1 290.23 231.61 20.91 o -2 5 1 44937.84 47945.62 576.38 o 0 5 1 10080.53 10633.97 89.31 o 2 5 1 18575.11 19753.15 36.20 o 4 5 1 6121.98 5529.93 18.34 o 6 5 1 1373.74 1654.51 16.25 o 8 5 1 4150.63 4051.15 21.67 o 10 5 1 923.64 1016.18 14.84 o 12 5 1 116.59 131.85 13.59 o 14 5 1 392.27 380.73 17.62 o 16 5 1 6.67 -4.23 19.22 o -15 6 1 18.55 8.68 17.77 o -13 6 1 5.52 24.81 13.33 o -11 6 1 767.93 684.75 20.88 o -9 6 1 662.29 584.92 13.87 o -7 6 1 79.17 78.83 10.93 o -5 6 1 211.76 188.86 12.70 o -3 6 1 668.96 615.85 13.40 o -1 6 1 50.29 67.65 6.93 o 1 6 1 6081.57 5864.51 22.36 o 3 6 1 344.28 386.28 11.69 o 5 6 1 377.11 402.24 13.05 o 7 6 1 23.46 24.95 14.46 o 9 6 1 4414.94 4662.37 24.16 o 11 6 1 66.42 63.88 14.68 o 13 6 1 1134.40 1190.19 70.65 o 15 6 1 112.38 88.86 20.59 o -14 7 1 3693.53 3625.79 38.66 o -12 7 1 11.29 30.00 13.83 o -10 7 1 386.69 435.00 15.44 o -8 7 1 1.31 1.98 14.28 o -6 7 1 10394.51 10611.92 61.83 o -4 7 1 2143.06 2091.75 13.00 o -2 7 1 783.57 830.79 10.90 o 0 7 1 1324.20 1230.34 12.11 o 2 7 1 1161.61 1206.24 27.48 o 4 7 1 10842.03 11297.06 126.92 o 6 7 1 2881.18 2812.39 19.51 o 8 7 1 757.20 754.56 30.17 o 10 7 1 63.90 95.28 15.61 o 12 7 1 1256.46 1104.20 21.54 o 14 7 1 0.70 -6.56 21.71 o -15 8 1 37.45 11.67 17.93 o -13 8 1 105.98 126.91 16.34 o -11 8 1 219.91 315.08 15.60 o -9 8 1 276.49 251.53 22.25 o -7 8 1 1.52 -13.99 13.99 o -5 8 1 289.04 294.45 15.14 o -3 8 1 11.04 3.50 9.23 o -1 8 1 148.13 180.78 19.80 o 1 8 1 2799.44 2868.48 14.28 o 3 8 1 0.20 21.69 9.19 o 5 8 1 483.32 549.65 15.61 o 7 8 1 1009.19 1030.77 15.69 o 9 8 1 1996.46 1919.02 24.87 o 11 8 1 399.95 432.72 17.11 o 13 8 1 200.94 204.86 17.17 o -14 9 1 2796.34 2770.52 64.07 o -12 9 1 56.26 92.23 17.46 o -10 9 1 43.48 0.07 18.37 o -8 9 1 149.62 157.98 16.02 o -6 9 1 8925.46 8993.17 36.44 o -4 9 1 1052.47 944.21 13.57 o -2 9 1 504.00 373.16 15.73 o 0 9 1 669.22 788.16 11.62 o 2 9 1 627.53 570.95 27.93 o 4 9 1 5314.71 5202.61 27.59 o 6 9 1 330.78 296.61 13.92 o 8 9 1 46.29 25.16 13.23 o 10 9 1 39.74 21.23 15.63 o 12 9 1 1702.20 1728.77 23.73 o 14 9 1 142.50 83.90 25.77 o -13 10 1 17.88 1.01 17.51 o -11 10 1 190.62 170.12 20.27 o -9 10 1 1322.85 1287.44 45.11 o -7 10 1 77.77 125.89 17.19 o -5 10 1 1.91 45.28 19.17 o -3 10 1 27.24 104.39 14.93 o -1 10 1 123.53 131.48 15.14 o 1 10 1 1029.46 783.56 35.85 o 3 10 1 476.43 640.04 15.18 o 5 10 1 1642.64 1855.34 30.32 o 7 10 1 15.67 3.77 17.71 o 9 10 1 157.26 176.27 19.73 o 11 10 1 39.76 9.90 18.45 o -10 11 1 5480.89 5368.65 212.68 o -8 11 1 92.59 52.00 20.29 o -6 11 1 326.33 227.34 23.60 o -4 11 1 0.13 3.30 18.07 o -2 11 1 4310.28 4228.17 110.37 o 0 11 1 2036.35 1934.74 22.60 o 2 11 1 744.14 708.01 16.75 o 4 11 1 202.62 210.97 24.49 o 6 11 1 52.29 25.63 18.73 o 8 11 1 1834.65 1965.29 41.22 o 10 11 1 1.06 -5.98 20.22 o -9 12 1 109.79 79.70 22.53 o -7 12 1 278.78 254.24 21.38 o -5 12 1 801.48 925.61 40.03 o -3 12 1 62.56 51.54 14.46 o -1 12 1 32.85 45.98 18.30 o 1 12 1 527.90 621.42 21.66 o 3 12 1 6.07 2.24 14.74 o 5 12 1 527.86 406.12 21.53 o 7 12 1 21.35 45.63 22.52 o 9 12 1 630.48 471.19 104.10 o -6 13 1 173.05 156.04 26.25 o -4 13 1 10.76 -16.47 16.47 o -2 13 1 2032.30 2166.10 80.80 o 0 13 1 1522.06 1528.80 37.94 o 2 13 1 1001.85 1006.79 38.68 o 4 13 1 18.26 -18.10 18.10 o 6 13 1 563.98 618.52 25.62 o -3 14 1 1035.87 1103.20 23.99 o -1 14 1 350.13 428.33 19.58 o 1 14 1 3948.66 4335.99 53.55 o 3 14 1 443.47 473.26 24.93 o -18 0 2 286.74 269.44 40.92 o -16 0 2 22245.89 22403.33 100.96 o -14 0 2 12.97 9.82 30.32 o -12 0 2 52620.38 52156.93 84.66 o -10 0 2 1725.68 1780.95 26.29 o -8 0 2 124203.62 135574.62 1409.17 o -6 0 2 155.99 123.07 8.34 o -4 0 2 71720.13 78638.64 526.18 o -2 0 2 12877.66 12382.50 1581.08 o 2 0 2 47599.79 41027.52 9863.74 o 4 0 2 11891.46 12548.60 119.48 o 6 0 2 1903.07 1838.58 13.74 o 8 0 2 99.93 13.53 14.78 o 10 0 2 13473.69 12870.11 208.35 o 12 0 2 659.92 681.01 55.56 o 14 0 2 629.14 617.44 29.87 o 16 0 2 54.81 54.96 36.14 o -17 1 2 1768.08 1516.98 31.07 o -15 1 2 1222.51 1186.25 24.09 o -13 1 2 2599.67 2641.99 21.67 o -11 1 2 361.17 377.80 16.37 o -9 1 2 5801.35 6364.81 22.86 o -7 1 2 0.91 17.53 6.52 o -5 1 2 12760.70 14572.04 21.92 o -3 1 2 5354.05 6515.41 68.70 o -1 1 2 12155.72 15488.62 218.06 o 1 1 2 382.60 495.75 16.13 o 3 1 2 7972.82 7001.38 105.74 o 5 1 2 3530.00 3890.94 38.09 o 7 1 2 6816.66 5843.33 30.43 o 9 1 2 348.93 432.96 11.20 o 11 1 2 4436.79 4040.67 22.37 o 13 1 2 811.20 787.42 20.09 o 15 1 2 724.36 667.61 63.18 o 17 1 2 215.79 232.14 28.20 o -18 2 2 38.56 25.57 30.31 o -16 2 2 1509.18 1528.52 23.93 o -14 2 2 37.34 52.80 15.84 o -12 2 2 2009.36 2080.33 22.71 o -10 2 2 3481.12 3284.59 18.32 o -8 2 2 356.07 264.02 11.27 o -6 2 2 56.52 74.51 6.84 o -4 2 2 12339.86 12682.70 39.01 o -2 2 2 19622.82 20667.33 253.44 o 0 2 2 14308.95 15305.74 175.49 o 2 2 2 9998.88 10255.89 19.33 o 4 2 2 1063.97 918.41 16.28 o 6 2 2 1941.37 1881.47 15.68 o 8 2 2 0.04 5.94 12.44 o 10 2 2 8839.96 9064.08 117.84 o 12 2 2 607.60 620.64 16.16 o 14 2 2 871.38 920.99 20.93 o 16 2 2 239.08 211.53 26.58 o -17 3 2 142.55 149.62 27.64 o -15 3 2 0.23 8.91 17.25 o -13 3 2 294.91 297.46 18.71 o -11 3 2 56.86 73.00 12.41 o -9 3 2 1088.76 1124.16 15.77 o -7 3 2 38.46 18.79 12.70 o -5 3 2 15.67 28.75 7.71 o -3 3 2 73.28 73.77 4.62 o -1 3 2 705.42 751.61 6.00 o 1 3 2 334.76 385.24 4.66 o 3 3 2 131.44 84.79 6.67 o 5 3 2 20.16 -12.70 12.70 o 7 3 2 171.15 214.89 10.75 o 9 3 2 1198.97 1231.68 22.10 o 11 3 2 0.14 -13.87 16.37 o 13 3 2 149.71 135.17 19.99 o 15 3 2 12.39 6.16 22.37 o 17 3 2 93.03 153.93 27.56 o -16 4 2 272.57 328.11 21.12 o -14 4 2 341.78 489.56 19.86 o -12 4 2 174.18 151.08 18.80 o -10 4 2 0.26 13.83 11.78 o -8 4 2 1980.73 2294.31 42.87 o -6 4 2 9163.59 9153.01 50.92 o -4 4 2 4529.84 3816.42 16.00 o -2 4 2 897.63 1059.38 7.46 o 0 4 2 6125.33 6635.72 49.88 o 2 4 2 1567.03 1721.13 13.06 o 4 4 2 887.16 915.80 10.06 o 6 4 2 17596.92 17426.72 144.00 o 8 4 2 17.33 31.56 11.04 o 10 4 2 585.22 538.56 17.68 o 12 4 2 1283.88 1322.53 18.54 o 14 4 2 4769.00 4858.27 39.98 o 16 4 2 587.93 647.34 26.88 o -17 5 2 1474.51 1307.01 26.84 o -15 5 2 31.72 -1.48 17.68 o -13 5 2 3946.99 3914.40 120.23 o -11 5 2 783.27 774.42 31.81 o -9 5 2 7272.40 7273.63 33.97 o -7 5 2 3234.37 3164.18 49.76 o -5 5 2 35022.29 36724.16 346.20 o -3 5 2 6068.22 6829.75 137.08 o -1 5 2 30464.50 33947.59 494.44 o 1 5 2 6510.73 6965.37 29.79 o 3 5 2 27913.95 29259.72 135.40 o 5 5 2 9470.08 9970.19 48.26 o 7 5 2 13072.04 13151.72 138.65 o 9 5 2 781.79 796.52 30.77 o 11 5 2 2466.62 2400.66 107.09 o 13 5 2 1880.23 1895.14 27.44 o 15 5 2 1131.51 1179.65 30.17 o -16 6 2 485.56 441.05 22.57 o -14 6 2 633.35 576.54 47.94 o -12 6 2 564.26 532.34 17.58 o -10 6 2 366.38 392.27 15.35 o -8 6 2 559.97 527.26 11.97 o -6 6 2 11650.56 12425.36 34.73 o -4 6 2 4154.90 4314.80 40.50 o -2 6 2 4317.72 4896.51 46.53 o 0 6 2 1786.50 2049.05 23.30 o 2 6 2 4981.66 5595.43 60.62 o 4 6 2 98.50 72.81 10.01 o 6 6 2 14829.70 15202.14 145.08 o 8 6 2 1307.72 1148.84 30.32 o 10 6 2 425.36 400.33 19.85 o 12 6 2 68.03 65.71 16.75 o 14 6 2 2376.32 2306.20 38.53 o 16 6 2 36.49 46.96 22.78 o -15 7 2 876.00 913.93 22.01 o -13 7 2 164.70 139.83 19.67 o -11 7 2 697.34 707.03 31.22 o -9 7 2 179.34 176.38 23.60 o 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