#------------------------------------------------------------------------------ #$Date: 2019-04-16 05:11:16 +0300 (Tue, 16 Apr 2019) $ #$Revision: 214651 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021593.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_2021593 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.3368 _cell_length_b 8.3368 _cell_length_c 4.2289 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7220 _cod_data_source_file fn3304Isup2.hkl _cod_data_source_block I _shelx_title ' test in P-62m' _shelx_refln_list_code 6 _shelx_f_calc_maximum 423.86 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x, y, -z' '-y, x-y, -z' '-x+y, -x, -z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, z' 'x-y, -y, z' '-x, -x+y, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_calc _refln_phase_calc 0 1 0 420.27 47.91 19.37 180.0 -1 2 0 2615.53 160.94 46.78 341.8 0 2 0 225.49 72.46 10.61 180.0 -1 3 0 45407.25 513.57 213.94 122.9 0 3 0 64089.89 857.55 251.41 0.0 -2 4 0 14435.05 394.74 121.27 47.1 -1 4 0 11867.87 276.47 107.49 232.2 0 4 0 4672.20 253.80 64.38 0.0 -2 5 0 5004.18 184.84 73.87 263.5 -1 5 0 23643.15 427.95 153.53 357.9 0 5 0 21375.18 595.99 147.33 0.0 -3 6 0 23742.51 644.19 152.17 288.7 -2 6 0 17580.24 419.64 132.11 155.0 -1 6 0 8379.49 303.79 91.19 145.5 0 6 0 2386.93 273.97 49.82 0.0 -3 7 0 4135.78 266.69 64.22 242.1 -2 7 0 17906.96 467.07 130.05 29.6 -1 7 0 13102.24 434.54 114.90 174.7 0 7 0 344.94 143.02 20.96 0.0 -4 8 0 22698.17 1008.29 146.00 25.8 -3 8 0 2136.32 201.70 44.97 18.2 -2 8 0 10227.89 442.91 101.03 133.7 -1 8 0 10510.63 436.68 101.24 33.2 0 8 0 7558.36 586.23 80.39 0.0 -4 9 0 75.47 109.90 12.94 335.4 -3 9 0 8989.73 449.85 94.30 287.5 -2 9 0 2374.05 202.68 51.58 188.9 -1 9 0 3703.41 312.16 61.68 251.9 0 9 0 11415.11 930.72 106.56 0.0 -5 10 0 20844.23 1069.27 139.93 12.1 -4 10 0 3485.40 303.85 55.91 189.1 -3 10 0 3909.41 316.82 62.58 248.9 -2 10 0 6340.65 362.97 78.34 343.1 -1 10 0 1498.43 218.20 44.00 141.8 0 10 0 1428.02 411.12 25.73 0.0 -5 11 0 5819.05 458.94 75.78 146.5 -4 11 0 1924.87 216.67 40.49 45.5 -3 11 0 3553.03 297.76 55.49 236.4 0 0 1 13390.78 527.21 119.69 180.0 0 1 1 107.49 27.31 6.47 180.0 -1 2 1 62541.93 538.61 251.46 236.6 0 2 1 49658.82 492.33 222.89 0.0 -1 3 1 17682.19 200.20 132.46 342.8 0 3 1 3069.91 132.41 54.82 180.0 -2 4 1 4312.65 177.63 65.27 152.4 -1 4 1 12572.45 192.36 112.01 259.0 0 4 1 6403.28 236.77 78.26 180.0 -2 5 1 32633.39 344.63 181.07 23.7 -1 5 1 28411.48 330.15 168.05 175.9 0 5 1 11395.00 304.88 106.58 0.0 -3 6 1 3438.20 197.94 57.50 138.7 -2 6 1 11568.08 232.62 106.96 64.5 -1 6 1 5729.02 192.08 74.58 311.4 0 6 1 5254.73 287.03 71.75 180.0 -3 7 1 2326.59 135.20 48.39 326.7 -2 7 1 4365.48 192.35 65.26 284.5 -1 7 1 20468.44 375.45 142.63 291.0 0 7 1 9476.14 427.22 95.08 0.0 -4 8 1 39265.73 843.92 198.02 161.1 -3 8 1 3960.60 222.13 63.09 345.1 -2 8 1 4659.99 235.63 68.26 4.1 -1 8 1 6626.31 275.81 80.49 169.6 0 8 1 92.09 116.27 7.70 0.0 -4 9 1 771.50 100.27 24.42 176.6 -3 9 1 6415.72 291.62 81.38 193.7 -2 9 1 7935.19 325.92 89.32 47.9 -1 9 1 2605.65 152.12 51.94 234.8 0 9 1 13209.31 671.53 113.70 180.0 -5 10 1 885.34 153.92 30.49 290.5 -4 10 1 1579.63 121.53 39.68 24.2 -3 10 1 14204.46 405.86 118.49 29.8 -2 10 1 945.19 127.10 25.49 89.0 -1 10 1 883.46 136.67 28.58 314.7 -5 11 1 4268.35 215.96 62.56 314.7 -4 11 1 7250.85 318.54 83.65 143.6 -3 11 1 1034.34 202.25 27.64 342.2 0 0 2 179240.45 2909.86 421.73 0.0 0 1 2 344.43 53.34 18.14 180.0 -1 2 2 1667.63 108.13 38.68 338.7 0 2 2 64.24 44.70 8.29 180.0 -1 3 2 29954.09 298.84 172.94 123.2 0 3 2 42873.07 563.97 207.80 0.0 -2 4 2 10237.33 306.95 102.18 46.2 -1 4 2 8383.82 187.28 91.78 231.5 0 4 2 2565.80 154.64 50.71 0.0 -2 5 2 3841.50 147.74 61.38 263.6 -1 5 2 16748.06 286.93 130.66 358.0 0 5 2 15831.83 426.90 125.87 0.0 -3 6 2 16551.24 460.33 130.86 289.5 -2 6 2 13153.94 277.18 115.14 154.6 -1 6 2 6435.59 253.32 79.15 146.3 0 6 2 1811.76 186.42 44.38 0.0 -3 7 2 3404.52 167.18 56.71 241.7 -2 7 2 13061.16 325.37 115.19 28.8 -1 7 2 10241.34 323.10 101.27 175.7 0 7 2 414.13 114.22 18.76 0.0 -4 8 2 16097.33 648.93 128.54 26.3 -3 8 2 1490.88 127.56 39.45 17.9 -2 8 2 7501.42 291.83 89.56 133.8 -1 8 2 8129.37 331.17 90.53 33.1 0 8 2 4605.71 306.12 70.92 0.0 -4 9 2 91.54 113.02 10.41 332.7 -3 9 2 6940.88 330.18 84.46 287.8 -2 9 2 2026.47 168.94 45.96 187.8 -1 9 2 2962.79 175.00 56.15 250.9 0 9 2 8066.29 372.46 95.61 0.0 -5 10 2 16936.71 605.74 126.94 11.8 -4 10 2 2398.21 153.05 50.35 188.8 -3 10 2 3037.88 188.14 55.17 249.2 -2 10 2 5051.87 219.99 71.72 343.7 0 0 3 6361.26 800.46 76.11 180.0 0 1 3 1.00 37.70 2.50 180.0 -1 2 3 30252.93 453.31 173.74 234.8 0 2 3 23745.14 434.48 153.84 0.0 -1 3 3 8617.96 207.83 91.21 344.9 0 3 3 1564.26 147.29 40.37 180.0 -2 4 3 2605.08 194.79 51.64 153.0 -1 4 3 6800.39 192.19 82.22 259.7 0 4 3 3018.57 223.04 53.96 180.0 -2 5 3 17945.68 329.39 134.66 22.8 -1 5 3 15863.96 355.10 126.86 176.0 0 5 3 7149.89 376.68 85.12 0.0 -3 6 3 1879.58 188.87 44.34 144.6 -2 6 3 6534.57 264.49 82.00 65.5 -1 6 3 3055.97 186.71 56.21 312.1 0 6 3 3361.79 282.49 58.31 180.0 -3 7 3 1350.91 103.88 38.91 325.8 -2 7 3 2287.93 124.47 49.12 283.6 -1 7 3 12587.94 354.83 111.12 290.5 0 7 3 6086.61 404.09 77.01 0.0 -4 8 3 25114.93 658.24 157.04 160.6 -3 8 3 2430.58 137.89 52.08 346.1 -2 8 3 2893.87 164.39 54.10 5.9 -1 8 3 4513.64 226.09 65.51 168.7 0 8 3 289.73 169.43 9.44 0.0 -4 9 3 356.06 121.37 17.82 176.7 -3 9 3 4601.93 258.56 67.91 195.0 -2 9 3 5239.89 231.27 71.78 47.6 -1 9 3 1829.03 210.14 42.51 236.9 0 0 4 71050.38 2188.94 262.03 0.0 0 1 4 220.69 64.80 15.83 180.0 -1 2 4 726.89 104.86 28.61 331.4 0 2 4 24.04 64.97 4.12 180.0 -1 3 4 12385.43 264.12 110.48 123.8 0 3 4 19216.71 514.45 138.38 0.0 -2 4 4 4668.54 291.05 70.10 44.6 -1 4 4 4122.32 201.34 65.21 230.3 0 4 4 611.17 124.51 28.58 0.0 -2 5 4 1345.58 95.70 39.36 265.1 -1 5 4 7690.21 315.88 88.72 358.2 0 5 4 6777.45 389.77 86.51 0.0 -3 6 4 8006.43 418.29 90.42 291.6 -2 6 4 6329.78 232.45 82.06 153.3 -1 6 4 3102.36 163.99 55.28 148.3 0 6 4 1231.44 148.13 33.38 0.0 -3 7 4 1771.55 107.38 41.20 240.6 -2 7 4 7062.91 261.76 84.68 26.2 -1 7 4 5509.78 232.66 72.59 178.7 0 7 4 485.06 150.11 14.13 0.0 -4 8 4 8439.84 342.27 91.64 27.8 -3 8 4 592.38 116.38 27.85 17.2 -2 8 4 3943.93 183.08 64.58 133.7 0 0 5 1508.36 574.63 40.33 180.0 0 1 5 0.96 110.13 0.44 0.0 -1 2 5 12813.14 495.30 107.78 232.5 0 2 5 9535.62 392.20 94.75 0.0 -1 3 5 3118.41 213.55 54.19 349.1 0 3 5 612.36 126.87 24.74 180.0 -2 4 5 1358.06 211.48 36.32 152.6 -1 4 5 2765.25 225.07 52.97 260.9 0 4 5 900.64 139.22 29.74 180.0 -2 5 5 7955.04 303.30 86.06 21.1 -1 5 5 6583.43 227.89 81.51 176.2 0 5 5 3859.96 272.39 60.65 0.0 -3 6 5 576.04 310.15 29.62 155.1