#------------------------------------------------------------------------------ #$Date: 2017-02-22 04:18:14 +0200 (Wed, 22 Feb 2017) $ #$Revision: 192429 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020716.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_2020716 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.7952 _cell_length_b 18.7952 _cell_length_c 8.5279 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file ky3108IIsup3.hkl _cod_data_source_block II _shelx_title ' (II) in P-42(1)c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.21 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+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 2 0 41.29 177.14 7.22 o 1 3 0 295.18 186.64 5.81 o 2 3 0 7541.19 7053.16 52.89 o 3 3 0 1275.60 1134.44 19.64 o 0 4 0 1253.32 1639.90 26.65 o 1 4 0 994.14 1056.18 15.43 o 2 4 0 103.20 136.29 5.93 o 3 4 0 18087.70 20464.91 196.97 o 4 4 0 35.83 133.82 7.99 o 1 5 0 0.91 -0.48 1.85 o 2 5 0 38.47 8.17 1.86 o 3 5 0 3810.01 3154.95 29.12 o 4 5 0 18369.18 18067.86 100.55 o 5 5 0 13177.51 14266.66 100.72 o 0 6 0 828.23 994.59 25.60 o 1 6 0 166.87 361.04 12.24 o 2 6 0 1083.42 1135.50 19.87 o 3 6 0 3268.96 3407.54 38.39 o 4 6 0 3121.01 3068.78 32.19 o 5 6 0 7412.23 7843.62 58.56 o 6 6 0 14195.49 15737.64 212.06 o 1 7 0 11.76 2.98 1.89 o 2 7 0 2519.89 2132.84 29.30 o 3 7 0 174.95 117.88 7.26 o 4 7 0 2.31 9.93 2.46 o 5 7 0 2817.35 3282.41 36.59 o 6 7 0 465.53 458.56 14.41 o 7 7 0 11175.62 11804.74 274.25 o 0 8 0 265.66 226.64 14.42 o 1 8 0 1014.61 1051.07 20.19 o 2 8 0 610.39 678.96 16.35 o 3 8 0 315.05 227.68 10.51 o 4 8 0 552.66 589.73 15.81 o 5 8 0 254.66 151.00 8.47 o 6 8 0 161.38 185.91 10.52 o 7 8 0 394.61 368.72 13.88 o 8 8 0 1223.02 1179.74 48.04 o 1 9 0 208.45 249.33 11.31 o 2 9 0 154.51 131.07 7.69 o 3 9 0 395.50 404.41 14.73 o 4 9 0 1351.19 1312.15 26.73 o 5 9 0 3140.82 3580.89 42.01 o 6 9 0 83.18 85.72 6.96 o 7 9 0 317.36 226.66 11.35 o 8 9 0 12.44 23.90 3.93 o 9 9 0 6250.23 7208.94 318.97 o 0 10 0 297.84 156.18 13.59 o 1 10 0 325.89 503.26 16.82 o 2 10 0 66.32 39.17 4.51 o 3 10 0 139.98 112.66 7.64 o 4 10 0 731.28 702.81 20.86 o 5 10 0 76.95 36.37 4.61 o 6 10 0 346.28 352.80 14.45 o 7 10 0 705.21 767.49 28.24 o 8 10 0 27.37 13.61 3.90 o 9 10 0 105.16 91.60 8.76 o 10 10 0 1.10 5.62 3.72 o 1 11 0 84.63 30.80 4.93 o 2 11 0 515.99 536.67 18.62 o 3 11 0 763.89 739.18 20.43 o 4 11 0 33.13 35.33 5.21 o 5 11 0 3.87 8.79 2.87 o 6 11 0 2884.35 2869.94 42.35 o 7 11 0 267.23 235.98 12.51 o 8 11 0 183.74 300.74 14.35 o 9 11 0 2949.23 3250.32 53.55 o 10 11 0 1045.40 1136.90 39.60 o 11 11 0 4292.62 5099.89 100.92 o 0 12 0 412.97 407.64 23.78 o 1 12 0 643.13 529.48 19.20 o 2 12 0 52.35 40.31 5.43 o 3 12 0 0.07 3.69 2.44 o 4 12 0 9.07 1.38 2.61 o 5 12 0 56.73 32.58 4.90 o 6 12 0 9.44 14.78 3.67 o 7 12 0 17.24 41.65 5.63 o 8 12 0 159.40 140.83 10.35 o 9 12 0 1378.99 1629.19 35.85 o 10 12 0 677.25 804.80 28.53 o 11 12 0 1040.84 1362.97 38.15 o 12 12 0 128.97 129.96 19.34 o 1 13 0 5.58 0.59 2.88 o 2 13 0 5.61 2.53 3.13 o 3 13 0 307.75 330.25 16.02 o 4 13 0 61.14 54.39 6.34 o 5 13 0 1.78 4.51 2.89 o 6 13 0 1666.78 1736.98 35.83 o 7 13 0 1022.17 1165.15 29.96 o 8 13 0 593.64 629.53 22.55 o 9 13 0 1447.37 1545.96 36.25 o 10 13 0 326.42 363.50 20.16 o 11 13 0 1128.09 1121.10 40.68 o 12 13 0 563.80 623.91 29.09 o 13 13 0 88.29 113.85 17.11 o 0 14 0 160.48 168.79 16.59 o 1 14 0 473.59 473.33 19.78 o 2 14 0 19.05 35.50 6.12 o 3 14 0 52.89 40.80 5.98 o 4 14 0 25.34 37.37 4.81 o 5 14 0 453.65 373.38 16.31 o 6 14 0 185.49 182.68 11.52 o 7 14 0 380.20 421.01 18.74 o 8 14 0 611.99 696.53 24.75 o 9 14 0 903.28 991.30 29.93 o 10 14 0 178.80 214.71 14.66 o 11 14 0 11.94 21.92 6.65 o 12 14 0 4.05 8.39 5.23 o 13 14 0 328.98 383.20 23.70 o 14 14 0 124.91 93.58 17.81 o 1 15 0 619.40 672.78 24.77 o 2 15 0 14.29 12.61 3.98 o 3 15 0 1097.42 994.36 30.45 o 4 15 0 2071.88 2024.90 59.30 o 5 15 0 949.97 974.20 26.72 o 6 15 0 2482.96 2903.12 53.22 o 7 15 0 39.02 26.00 7.82 o 8 15 0 267.89 244.82 15.43 o 9 15 0 59.14 56.21 7.72 o 10 15 0 4.03 5.96 4.39 o 11 15 0 104.77 144.13 13.80 o 12 15 0 192.66 222.73 19.97 o 13 15 0 114.94 109.04 12.97 o 14 15 0 445.34 554.25 36.52 o 15 15 0 2581.49 3382.48 334.65 o 0 16 0 47.23 35.22 9.45 o 1 16 0 367.69 362.98 18.92 o 2 16 0 547.38 579.74 23.74 o 3 16 0 0.87 -0.17 4.74 o 4 16 0 3.26 12.45 4.01 o 5 16 0 0.58 1.11 3.46 o 6 16 0 0.32 -0.10 3.55 o 7 16 0 1254.80 1430.39 36.97 o 8 16 0 133.91 121.00 13.46 o 9 16 0 223.48 261.03 16.34 o 10 16 0 391.27 382.13 20.73 o 11 16 0 20.85 20.91 6.32 o 12 16 0 0.10 4.80 5.82 o 13 16 0 5.70 5.21 6.34 o 14 16 0 107.56 120.75 17.95 o 15 16 0 21.52 36.46 11.14 o 16 16 0 45.34 82.52 32.00 o 1 17 0 69.90 87.04 9.96 o 2 17 0 2.28 -2.07 4.16 o 3 17 0 761.64 727.09 28.10 o 4 17 0 814.57 890.45 35.78 o 5 17 0 1180.59 1012.53 90.36 o 6 17 0 448.88 369.83 30.07 o 7 17 0 119.97 129.11 11.97 o 8 17 0 87.71 80.91 12.65 o 9 17 0 64.23 57.82 10.52 o 10 17 0 4.10 -1.03 4.47 o 11 17 0 48.13 43.46 9.66 o 12 17 0 20.56 10.31 6.73 o 13 17 0 3.98 2.09 7.76 o 14 17 0 459.11 606.90 41.18 o 0 18 0 625.64 601.56 37.19 o 1 18 0 0.08 5.20 4.74 o 2 18 0 451.71 478.36 24.07 o 3 18 0 255.73 247.74 17.32 o 4 18 0 834.73 867.28 34.55 o 5 18 0 352.70 343.70 33.95 o 6 18 0 0.87 7.53 4.50 o 7 18 0 149.94 156.65 16.62 o 8 18 0 107.58 62.80 8.23 o 9 18 0 34.39 33.17 7.33 o 10 18 0 0.05 0.85 4.93 o 11 18 0 1.17 5.79 6.72 o 12 18 0 2.23 -3.84 7.36 o 13 18 0 17.13 24.51 9.11 o 1 19 0 258.09 257.85 17.80 o 2 19 0 5.02 6.34 5.45 o 3 19 0 1000.07 1103.79 40.37 o 4 19 0 213.75 249.26 17.83 o 5 19 0 285.51 233.96 19.41 o 6 19 0 22.57 25.75 7.06 o 7 19 0 124.88 75.40 14.00 o 8 19 0 2.84 3.38 4.60 o 9 19 0 19.55 10.07 4.81 o 10 19 0 203.28 228.08 21.02 o 11 19 0 1.09 -1.86 7.79 o 12 19 0 306.57 491.35 43.93 o 0 20 0 1440.82 1668.85 77.78 o 1 20 0 6.13 11.26 6.05 o 2 20 0 1115.85 1195.20 39.94 o 3 20 0 119.70 107.98 12.09 o 4 20 0 230.28 222.56 18.83 o 5 20 0 115.98 126.06 17.02 o 6 20 0 33.89 21.99 6.26 o 7 20 0 55.77 58.30 9.96 o 8 20 0 49.15 34.53 7.94 o 9 20 0 54.69 31.63 9.10 o 10 20 0 23.83 30.93 8.63 o 1 21 0 53.58 45.21 8.84 o 2 21 0 16.73 14.33 6.29 o 3 21 0 62.08 58.51 9.66 o 4 21 0 48.91 35.80 8.18 o 5 21 0 178.84 136.98 21.15 o 6 21 0 72.50 42.79 12.49 o 7 21 0 0.31 0.23 7.63 o 8 21 0 361.83 322.20 32.51 o 0 22 0 17.95 22.06 11.64 o 1 22 0 744.94 798.20 35.38 o 2 22 0 7.51 11.06 6.52 o 3 22 0 3.30 3.21 5.35 o 4 22 0 2.17 -0.53 5.94 o 5 22 0 7.35 1.57 6.02 o -1 2 1 6426.22 6458.64 44.18 o 0 2 1 151.54 427.26 6.68 o 1 2 1 6419.81 5968.40 266.75 o -2 3 1 34460.71 36070.17 219.99 o -1 3 1 4274.72 4849.35 61.74 o 0 3 1 5161.24 4660.85 29.22 o 1 3 1 4331.48 4799.73 72.37 o -3 4 1 5637.15 5439.08 31.57 o -2 4 1 14169.55 12742.23 106.54 o -1 4 1 3809.18 3727.95 51.57 o 0 4 1 32.53 5.70 1.47 o 1 4 1 3781.36 3719.74 31.61 o 2 4 1 14193.78 12623.32 74.10 o 3 4 1 5653.03 5490.06 42.11 o -4 5 1 962.75 778.62 13.71 o -3 5 1 5857.83 6623.45 53.76 o -2 5 1 1420.12 1180.18 16.86 o -1 5 1 1272.38 1019.63 15.41 o 0 5 1 277.35 337.25 12.42 o 1 5 1 1265.60 1030.20 18.05 o 2 5 1 1403.65 1208.37 18.65 o 3 5 1 5936.92 6316.99 50.39 o 4 5 1 950.57 769.48 15.50 o -5 6 1 295.87 233.38 8.97 o -4 6 1 1828.19 2106.91 29.50 o -3 6 1 411.12 357.16 11.33 o -2 6 1 1889.05 1875.53 23.17 o -1 6 1 20.28 3.84 1.55 o 0 6 1 2711.62 2684.72 28.79 o 1 6 1 19.07 8.64 2.53 o 2 6 1 1863.98 1898.43 27.29 o 3 6 1 418.49 352.52 10.67 o 4 6 1 1846.07 2068.60 26.57 o 5 6 1 295.86 225.38 11.20 o -6 7 1 2042.00 2299.06 30.73 o -5 7 1 415.71 458.26 13.42 o -4 7 1 2145.27 2460.23 29.77 o -3 7 1 445.83 452.13 12.66 o -2 7 1 2382.97 2840.94 46.04 o -1 7 1 3230.40 3273.61 38.79 o 0 7 1 1340.58 1159.16 19.32 o 1 7 1 3272.50 3284.35 43.50 o 2 7 1 2409.52 2770.68 35.74 o 3 7 1 473.07 491.79 14.28 o 4 7 1 2139.30 2423.77 34.34 o 5 7 1 424.94 461.08 13.90 o 6 7 1 2073.05 2198.29 31.62 o -7 8 1 2805.23 2662.04 40.67 o -6 8 1 1105.64 1038.70 21.86 o -5 8 1 912.75 969.96 21.23 o -4 8 1 5416.67 5813.77 77.44 o -3 8 1 601.17 631.85 17.26 o -2 8 1 320.14 240.65 9.89 o -1 8 1 539.72 428.87 12.81 o 0 8 1 108.48 54.41 4.77 o 1 8 1 542.63 407.80 14.78 o 2 8 1 314.31 244.03 11.50 o 3 8 1 597.95 582.65 33.49 o 4 8 1 5481.29 5838.01 57.45 o 5 8 1 918.21 934.26 20.71 o 6 8 1 1121.22 1038.68 26.77 o 7 8 1 2758.95 2655.16 46.38 o -8 9 1 1721.46 1951.44 33.41 o -7 9 1 141.51 164.33 9.28 o -6 9 1 2344.03 2357.41 35.83 o -5 9 1 508.84 536.60 16.14 o -4 9 1 2002.49 2052.21 30.62 o -3 9 1 655.48 584.22 16.16 o -2 9 1 676.99 714.01 17.69 o -1 9 1 968.59 932.05 19.98 o 0 9 1 11.03 4.69 2.18 o 1 9 1 982.60 925.02 21.67 o 2 9 1 672.17 707.00 20.90 o 3 9 1 638.95 562.07 19.21 o 4 9 1 1996.51 1965.07 50.41 o 5 9 1 505.05 508.10 16.12 o 6 9 1 2396.41 2401.75 35.73 o 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357.16 414.05 16.35 o 3 11 1 420.18 425.66 18.24 o 4 11 1 759.82 835.86 21.90 o 5 11 1 67.04 27.01 4.89 o 6 11 1 2604.57 2592.89 41.51 o 7 11 1 289.23 332.83 14.97 o 8 11 1 2448.44 2668.55 56.40 o 9 11 1 22.78 25.36 5.02 o 10 11 1 148.85 201.80 14.05 o -11 12 1 965.96 1105.62 33.09 o -10 12 1 682.97 794.36 29.82 o -9 12 1 438.48 384.25 17.37 o -8 12 1 899.69 928.04 27.87 o -7 12 1 82.80 101.61 8.55 o -6 12 1 1346.28 1170.06 25.97 o -5 12 1 84.34 107.61 7.96 o -4 12 1 310.42 261.61 12.89 o -3 12 1 11.62 4.70 2.73 o -2 12 1 580.06 494.83 17.26 o -1 12 1 408.66 387.69 16.26 o 0 12 1 691.58 697.31 21.86 o 1 12 1 411.18 395.80 16.76 o 2 12 1 562.34 480.61 18.24 o 3 12 1 10.92 4.64 3.47 o 4 12 1 309.53 268.81 14.24 o 5 12 1 81.04 106.23 8.53 o 6 12 1 1341.80 1212.22 28.71 o 7 12 1 85.39 92.60 8.65 o 8 12 1 896.83 891.26 26.31 o 9 12 1 445.09 414.50 20.29 o 10 12 1 689.98 845.04 29.63 o 11 12 1 963.25 1157.41 35.77 o -12 13 1 419.40 481.05 23.63 o -11 13 1 541.35 543.73 29.73 o -10 13 1 194.91 237.12 15.33 o -9 13 1 151.04 126.91 10.42 o -8 13 1 769.62 758.86 24.60 o -7 13 1 29.93 17.00 3.95 o -6 13 1 1273.17 1282.69 28.49 o -5 13 1 835.89 896.11 23.39 o -4 13 1 467.46 541.27 19.18 o -3 13 1 280.85 265.66 13.62 o -2 13 1 188.38 204.82 11.60 o -1 13 1 295.29 227.48 13.30 o 0 13 1 859.64 766.71 24.22 o 1 13 1 311.61 242.88 13.95 o 2 13 1 187.81 206.15 12.84 o 3 13 1 267.74 232.56 13.88 o 4 13 1 457.47 554.26 20.63 o 5 13 1 827.40 862.93 25.06 o 6 13 1 1265.65 1281.98 30.89 o 7 13 1 27.69 19.09 4.28 o 8 13 1 772.65 744.29 24.79 o 9 13 1 148.44 125.93 10.79 o 10 13 1 197.65 232.72 16.38 o 11 13 1 543.89 540.14 25.27 o 12 13 1 429.08 525.56 25.73 o -13 14 1 407.73 478.77 25.15 o -12 14 1 9.49 8.94 5.75 o -11 14 1 351.14 360.48 20.32 o -10 14 1 324.76 413.40 26.55 o -9 14 1 385.74 417.97 19.35 o -8 14 1 214.05 237.93 14.39 o -7 14 1 285.16 304.36 15.82 o -6 14 1 375.82 337.97 16.13 o -5 14 1 1023.03 996.40 25.86 o -4 14 1 539.15 614.84 21.43 o -3 14 1 162.28 167.85 11.28 o -2 14 1 579.17 664.47 23.68 o -1 14 1 27.91 48.71 6.60 o 0 14 1 10.81 4.46 3.49 o 1 14 1 27.90 53.38 7.09 o 2 14 1 568.58 616.61 22.92 o 3 14 1 161.18 154.17 11.59 o 4 14 1 554.26 627.72 29.85 o 5 14 1 1014.65 1024.52 29.88 o 6 14 1 369.48 362.13 16.95 o 7 14 1 285.29 273.73 15.37 o 8 14 1 216.04 232.10 14.54 o 9 14 1 380.14 404.59 19.24 o 10 14 1 311.00 414.40 21.89 o 11 14 1 337.37 324.89 23.86 o 12 14 1 8.57 4.80 4.85 o 13 14 1 404.73 474.50 25.75 o -14 15 1 467.30 483.63 26.49 o -13 15 1 350.19 398.80 25.77 o -12 15 1 174.70 208.74 16.29 o -11 15 1 383.35 467.10 24.06 o -10 15 1 25.47 13.63 4.41 o -9 15 1 2.76 0.72 3.62 o -8 15 1 166.83 171.86 12.33 o -7 15 1 440.31 492.21 20.83 o -6 15 1 254.18 243.25 13.86 o -5 15 1 657.74 665.15 33.34 o -4 15 1 83.93 99.76 9.25 o -3 15 1 1271.48 1297.95 31.80 o -2 15 1 1019.11 1010.22 30.29 o -1 15 1 526.15 572.15 22.88 o 0 15 1 1210.03 1242.91 33.37 o 1 15 1 541.49 572.73 23.04 o 2 15 1 1017.88 997.02 30.50 o 3 15 1 1271.05 1246.56 34.93 o 4 15 1 85.07 81.05 8.88 o 5 15 1 648.99 677.12 25.54 o 6 15 1 251.06 233.67 15.51 o 7 15 1 441.07 447.62 20.28 o 8 15 1 162.24 180.37 12.87 o 9 15 1 2.85 8.22 3.71 o 10 15 1 25.60 22.42 6.15 o 11 15 1 384.41 427.88 24.21 o 12 15 1 178.84 167.74 15.47 o 13 15 1 352.65 430.73 25.60 o 14 15 1 474.58 499.78 30.87 o -15 16 1 27.92 35.81 11.93 o -14 16 1 57.28 106.13 15.54 o -13 16 1 68.33 92.11 11.57 o -12 16 1 189.54 201.74 17.00 o -11 16 1 77.89 120.09 12.95 o -10 16 1 188.81 211.41 15.63 o -9 16 1 97.42 107.51 10.35 o -8 16 1 174.52 158.05 13.65 o -7 16 1 37.86 34.64 5.99 o -6 16 1 22.43 16.31 4.74 o -5 16 1 118.64 85.31 8.61 o -4 16 1 39.59 49.81 6.44 o -3 16 1 142.14 152.23 12.38 o -2 16 1 14.97 20.11 4.62 o -1 16 1 157.08 167.71 13.37 o 0 16 1 200.71 229.13 15.08 o 1 16 1 156.22 183.95 13.74 o 2 16 1 13.10 10.47 3.92 o 3 16 1 141.50 144.65 12.42 o 4 16 1 41.98 36.53 6.31 o 5 16 1 119.09 88.09 8.92 o 6 16 1 22.21 17.41 5.31 o 7 16 1 40.01 41.47 7.33 o 8 16 1 165.99 170.15 13.40 o 9 16 1 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