#------------------------------------------------------------------------------ #$Date: 2019-07-24 07:16:16 +0300 (Wed, 24 Jul 2019) $ #$Revision: 217238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/30/2243029.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_2243029 _cell_angle_alpha 96.701 _cell_angle_beta 93.930 _cell_angle_gamma 90.575 _cell_length_a 4.2823 _cell_length_b 6.2607 _cell_length_c 11.5497 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file wm5512Isup4.hkl _cod_data_source_block I _shelx_title ' 1.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 142.06 156.89 3.91 o 2 0 0 1052.57 984.05 25.82 o 3 0 0 623.34 631.90 12.13 o 4 0 0 12.02 16.04 2.29 o 5 0 0 51.41 46.93 4.24 o -5 1 0 149.87 171.65 7.72 o -4 1 0 1.17 3.98 2.06 o -3 1 0 290.14 270.42 5.71 o -2 1 0 295.91 272.58 5.38 o -1 1 0 761.48 784.51 13.78 o 0 1 0 105.72 99.00 2.97 o 1 1 0 1649.03 1623.43 32.94 o 2 1 0 1898.97 1907.37 37.60 o 3 1 0 18.26 18.36 1.55 o 4 1 0 252.71 264.62 11.38 o 5 1 0 18.07 9.02 4.27 o -5 2 0 14.06 19.36 5.09 o -4 2 0 33.64 30.96 3.87 o -3 2 0 787.12 814.24 14.87 o -2 2 0 0.41 2.11 0.79 o -1 2 0 4023.59 4019.92 73.09 o 0 2 0 503.06 513.27 10.25 o 1 2 0 663.21 627.20 12.63 o 2 2 0 678.68 651.52 11.81 o 3 2 0 12.96 12.21 1.11 o 4 2 0 139.84 126.06 6.23 o 5 2 0 0.01 -2.00 6.68 o -4 3 0 296.10 273.32 9.06 o -3 3 0 257.73 242.49 6.52 o -2 3 0 160.51 175.97 4.57 o -1 3 0 1644.56 1650.46 28.84 o 0 3 0 1.23 2.92 1.06 o 1 3 0 2122.49 2184.23 40.13 o 2 3 0 66.69 69.88 2.89 o 3 3 0 123.02 115.68 4.03 o 4 3 0 80.16 104.03 11.81 o -4 4 0 200.91 202.51 9.06 o -3 4 0 44.41 47.85 3.96 o -2 4 0 738.19 728.04 14.44 o -1 4 0 792.43 775.15 14.89 o 0 4 0 707.01 728.98 14.20 o 1 4 0 955.61 1015.09 21.85 o 2 4 0 13.77 17.98 1.91 o 3 4 0 154.17 153.84 6.02 o 4 4 0 1.65 6.01 7.01 o -4 5 0 53.62 49.39 9.25 o -3 5 0 18.01 22.08 4.15 o -2 5 0 621.75 619.15 15.98 o -1 5 0 52.17 56.77 2.59 o 0 5 0 1100.91 1160.29 22.23 o 1 5 0 41.83 45.19 2.83 o 2 5 0 212.18 221.89 6.27 o 3 5 0 177.21 163.35 5.68 o -3 6 0 108.15 117.16 7.49 o -2 6 0 115.43 117.28 7.51 o -1 6 0 41.40 47.01 3.21 o 0 6 0 248.93 239.51 6.60 o 1 6 0 46.63 50.83 3.25 o 2 6 0 119.66 123.38 6.14 o 3 6 0 0.76 6.94 5.70 o -2 7 0 27.38 26.75 5.64 o -1 7 0 156.98 149.86 6.39 o 0 7 0 230.99 231.79 7.87 o 1 7 0 15.18 9.79 3.65 o 2 7 0 49.03 47.80 5.68 o -2 -7 1 8.96 7.24 4.63 o -1 -7 1 52.30 62.11 4.59 o 0 -7 1 8.92 11.52 3.46 o 1 -7 1 107.51 104.58 6.95 o 2 -7 1 130.47 134.57 8.83 o -3 -6 1 60.93 62.80 6.03 o -2 -6 1 67.92 73.02 4.41 o -1 -6 1 318.86 319.82 6.87 o 0 -6 1 78.09 78.68 3.87 o 1 -6 1 521.98 532.98 13.66 o 2 -6 1 9.66 6.67 4.15 o 3 -6 1 134.01 144.78 9.41 o -3 -5 1 7.61 11.22 3.32 o -2 -5 1 347.08 340.26 8.56 o -1 -5 1 80.66 79.28 3.65 o 0 -5 1 453.89 462.77 9.30 o 1 -5 1 813.77 811.51 15.88 o 2 -5 1 5.03 7.39 2.43 o 3 -5 1 368.44 376.53 10.37 o 4 -5 1 11.31 0.25 5.14 o -4 -4 1 40.11 42.99 6.39 o -3 -4 1 2.25 2.89 2.02 o -2 -4 1 581.54 537.85 11.06 o -1 -4 1 5.35 4.92 1.64 o 0 -4 1 967.56 962.79 18.37 o 1 -4 1 217.61 229.40 4.92 o 2 -4 1 520.79 521.13 10.25 o 3 -4 1 360.97 360.86 9.81 o 4 -4 1 42.93 44.38 4.94 o -4 -3 1 10.26 7.50 4.39 o -3 -3 1 267.88 258.16 8.11 o -2 -3 1 35.94 38.13 1.93 o -1 -3 1 473.34 480.63 10.01 o 0 -3 1 1707.10 1746.08 32.17 o 1 -3 1 36.37 33.78 1.40 o 2 -3 1 2504.27 2759.15 49.24 o 3 -3 1 15.29 16.49 2.27 o 4 -3 1 26.48 30.34 3.60 o -5 -2 1 34.79 23.95 8.72 o -4 -2 1 6.06 8.03 4.03 o -3 -2 1 955.15 901.27 17.53 o -2 -2 1 222.29 225.87 5.06 o -1 -2 1 18.01 18.41 1.06 o 0 -2 1 1016.91 992.73 19.42 o 1 -2 1 150.51 136.18 2.97 o 2 -2 1 524.43 487.35 9.60 o 3 -2 1 30.49 32.82 2.67 o 4 -2 1 380.86 379.50 8.13 o 5 -2 1 28.51 29.94 4.91 o -5 -1 1 4.34 2.21 4.40 o -4 -1 1 211.31 206.94 5.70 o 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821.54 16.65 o 3 2 1 90.71 91.68 3.75 o 4 2 1 33.10 34.73 3.34 o 5 2 1 29.71 33.43 7.45 o -4 3 1 12.37 4.90 3.58 o -3 3 1 674.02 683.67 14.61 o -2 3 1 206.38 213.81 5.17 o -1 3 1 1045.70 1059.05 23.85 o 0 3 1 1955.27 2108.88 41.03 o 1 3 1 28.39 38.43 1.78 o 2 3 1 1078.92 1079.55 19.34 o 3 3 1 0.06 -0.13 2.45 o 4 3 1 62.92 75.21 8.76 o -4 4 1 30.61 30.83 7.29 o -3 4 1 562.03 547.85 15.55 o -2 4 1 118.02 117.55 4.28 o -1 4 1 1567.30 1619.50 32.08 o 0 4 1 68.94 67.78 2.38 o 1 4 1 665.04 671.28 12.43 o 2 4 1 519.62 527.08 10.26 o 3 4 1 61.21 58.14 4.59 o 4 4 1 42.82 50.74 5.33 o -4 5 1 72.35 72.04 12.49 o -3 5 1 73.44 76.12 5.16 o -2 5 1 155.85 157.85 6.48 o -1 5 1 208.66 203.15 5.73 o 0 5 1 40.54 43.51 2.32 o 1 5 1 775.98 773.62 16.22 o 2 5 1 7.68 3.81 2.26 o 3 5 1 57.29 64.74 4.10 o -3 6 1 6.59 7.48 5.07 o -2 6 1 278.27 261.43 10.41 o -1 6 1 326.72 320.90 8.04 o 0 6 1 43.13 49.07 3.29 o 1 6 1 224.27 236.30 7.04 o 2 6 1 7.42 4.33 3.82 o 3 6 1 58.66 53.59 6.70 o -2 7 1 293.15 279.03 12.12 o -1 7 1 21.98 16.89 3.12 o 0 7 1 304.26 282.76 8.68 o 1 7 1 43.59 60.12 5.57 o -2 -7 2 123.47 130.71 8.07 o -1 -7 2 12.86 6.92 3.49 o 0 -7 2 211.10 218.72 7.61 o 1 -7 2 4.19 5.49 3.11 o 2 -7 2 110.67 112.99 9.97 o -3 -6 2 57.21 66.96 6.40 o -2 -6 2 19.91 17.63 4.87 o -1 -6 2 318.62 320.66 8.17 o 0 -6 2 270.61 252.68 7.38 o 1 -6 2 2.26 3.60 2.54 o 2 -6 2 368.73 370.89 13.37 o 3 -6 2 37.57 39.08 5.12 o -3 -5 2 119.32 124.27 6.44 o -2 -5 2 11.27 12.12 2.48 o -1 -5 2 756.68 763.68 16.09 o 0 -5 2 30.63 38.40 2.50 o 1 -5 2 298.28 308.46 6.59 o 2 -5 2 369.46 357.04 9.29 o 3 -5 2 106.54 106.15 5.67 o 4 -5 2 178.12 187.31 16.60 o -4 -4 2 24.31 20.57 4.37 o -3 -4 2 11.27 13.91 2.70 o -2 -4 2 283.98 298.81 6.15 o -1 -4 2 520.11 528.68 10.62 o 0 -4 2 53.94 62.74 2.80 o 1 -4 2 2150.85 2155.07 41.18 o 2 -4 2 52.37 57.65 2.78 o 3 -4 2 145.74 159.29 6.07 o 4 -4 2 48.83 45.61 5.48 o -4 -3 2 161.85 168.33 8.31 o -3 -3 2 145.32 133.60 4.26 o -2 -3 2 239.96 239.14 4.90 o -1 -3 2 431.36 432.24 8.67 o 0 -3 2 258.60 241.04 5.45 o 1 -3 2 142.62 119.89 3.12 o 2 -3 2 7.54 7.05 1.56 o 3 -3 2 928.61 936.59 17.46 o 4 -3 2 22.82 15.76 3.43 o -5 -2 2 58.29 54.34 7.28 o -4 -2 2 25.51 30.82 3.55 o -3 -2 2 122.14 117.12 3.70 o -2 -2 2 3783.46 3900.68 67.55 o -1 -2 2 6.90 8.19 0.79 o 0 -2 2 5781.35 5896.00 113.21 o 1 -2 2 725.53 789.84 13.39 o 2 -2 2 170.13 155.57 3.63 o 3 -2 2 648.65 653.39 12.26 o 4 -2 2 63.55 68.30 3.35 o 5 -2 2 71.68 85.42 5.75 o -5 -1 2 23.03 31.70 5.27 o -4 -1 2 1.54 -0.35 2.40 o -3 -1 2 289.01 271.22 6.24 o -2 -1 2 180.80 167.75 5.05 o -1 -1 2 1484.90 1495.06 25.88 o 0 -1 2 1465.48 1461.20 24.06 o 1 -1 2 5.58 7.52 0.64 o 2 -1 2 2418.16 2461.29 57.06 o 3 -1 2 5.91 7.17 1.50 o 4 -1 2 112.91 117.34 4.82 o 5 -1 2 30.63 34.45 4.95 o -5 0 2 41.47 42.79 5.93 o -4 0 2 5.47 6.46 2.23 o -3 0 2 891.19 892.69 16.22 o -2 0 2 7.69 8.34 2.04 o -1 0 2 2484.33 2510.49 44.21 o 0 0 2 1035.49 977.29 15.46 o 1 0 2 767.71 758.30 12.68 o 2 0 2 1559.19 1593.34 26.61 o 3 0 2 16.97 19.09 1.53 o 4 0 2 314.88 310.78 7.11 o 5 0 2 0.33 3.02 5.29 o -5 1 2 12.28 15.04 4.98 o -4 1 2 183.29 161.53 5.09 o -3 1 2 481.78 488.77 9.54 o -2 1 2 44.17 43.25 1.85 o -1 1 2 4612.08 4672.19 123.26 o 0 1 2 565.87 537.52 9.04 o 1 1 2 964.86 967.18 17.80 o 2 1 2 160.29 157.24 4.07 o 3 1 2 211.82 226.86 6.02 o 4 1 2 152.73 149.55 6.02 o 5 1 2 5.26 5.82 5.11 o -5 2 2 9.87 11.06 4.99 o -4 2 2 203.60 208.07 6.21 o -3 2 2 135.05 135.88 3.93 o -2 2 2 1269.57 1338.56 23.54 o -1 2 2 1604.86 1682.85 27.88 o 0 2 2 81.91 83.62 2.61 o 1 2 2 2268.71 2183.47 42.26 o 2 2 2 87.39 86.82 2.84 o 3 2 2 629.14 644.43 14.76 o 4 2 2 30.22 32.75 5.34 o -4 3 2 165.00 162.19 7.32 o -3 3 2 35.89 45.84 3.51 o -2 3 2 2530.25 2544.69 49.67 o -1 3 2 2.86 3.52 0.90 o 0 3 2 1117.05 1163.62 24.59 o 1 3 2 897.67 908.74 17.13 o 2 3 2 183.75 171.74 3.69 o 3 3 2 288.72 262.68 7.39 o 4 3 2 37.02 24.22 3.74 o -4 4 2 30.52 39.22 5.44 o -3 4 2 94.40 105.59 6.34 o -2 4 2 181.09 171.19 5.63 o -1 4 2 221.84 209.67 4.67 o 0 4 2 1760.54 1756.63 30.91 o 1 4 2 28.27 31.20 1.95 o 2 4 2 282.25 284.44 6.35 o 3 4 2 119.31 119.48 6.78 o 4 4 2 2.55 6.60 5.91 o -3 5 2 324.26 310.07 30.29 o -2 5 2 457.89 445.92 19.98 o -1 5 2 207.19 202.48 5.61 o 0 5 2 318.91 333.57 6.51 o 1 5 2 13.67 11.37 1.99 o 2 5 2 296.00 302.41 8.13 o 3 5 2 0.63 -0.91 3.67 o -3 6 2 257.03 256.99 17.33 o -2 6 2 44.36 49.43 5.03 o -1 6 2 761.82 761.68 17.71 o 0 6 2 18.35 17.51 3.69 o 1 6 2 135.67 129.92 6.04 o 2 6 2 146.41 149.16 7.44 o -1 7 2 204.69 209.11 9.44 o 0 7 2 3.78 3.17 3.58 o 1 7 2 131.02 129.12 8.78 o -2 -7 3 65.12 69.74 7.39 o -1 -7 3 97.39 109.80 7.84 o 0 -7 3 15.81 19.95 3.74 o 1 -7 3 238.96 241.37 8.47 o 2 -7 3 13.62 6.13 7.27 o -3 -6 3 0.18 2.78 6.07 o -2 -6 3 183.92 181.27 7.69 o -1 -6 3 43.59 39.52 3.44 o 0 -6 3 269.62 273.57 7.47 o 1 -6 3 195.60 195.27 7.09 o 2 -6 3 147.29 158.81 6.95 o 3 -6 3 155.73 147.47 10.83 o -3 -5 3 80.02 86.02 5.36 o -2 -5 3 53.28 50.93 2.87 o -1 -5 3 16.84 18.94 2.28 o 0 -5 3 1485.23 1506.23 25.74 o 1 -5 3 3.50 2.89 1.73 o 2 -5 3 284.44 294.67 8.60 o 3 -5 3 56.76 64.87 5.07 o -4 -4 3 23.76 24.51 4.08 o -3 -4 3 56.26 67.38 4.27 o -2 -4 3 150.14 139.81 4.01 o -1 -4 3 91.75 82.06 2.82 o 0 -4 3 338.25 313.40 6.46 o 1 -4 3 100.38 94.27 3.77 o 2 -4 3 746.52 736.54 13.90 o 3 -4 3 41.90 33.75 3.46 o 4 -4 3 148.07 144.04 9.60 o -4 -3 3 91.14 78.28 10.04 o -3 -3 3 561.37 518.72 10.59 o -2 -3 3 15.22 19.76 1.34 o -1 -3 3 2998.08 3056.43 55.92 o 0 -3 3 324.45 350.12 7.51 o 1 -3 3 910.98 888.36 15.85 o 2 -3 3 685.74 712.75 12.51 o 3 -3 3 84.67 82.94 3.19 o 4 -3 3 232.87 213.02 6.10 o -5 -2 3 0.35 3.63 5.11 o -4 -2 3 104.29 107.97 6.66 o -3 -2 3 11.72 13.18 2.04 o -2 -2 3 372.73 360.54 7.65 o -1 -2 3 1236.94 1252.99 23.15 o 0 -2 3 37.27 39.64 1.47 o 1 -2 3 3748.50 3825.29 71.49 o 2 -2 3 65.55 62.92 2.13 o 3 -2 3 206.16 204.89 4.53 o 4 -2 3 115.08 106.72 6.59 o -5 -1 3 2.05 11.33 4.99 o -4 -1 3 211.59 208.96 6.79 o -3 -1 3 7.39 6.23 1.79 o -2 -1 3 635.70 626.87 12.24 o -1 -1 3 835.93 825.51 14.62 o 0 -1 3 2933.77 2881.67 47.28 o 1 -1 3 2355.93 2311.50 40.90 o 2 -1 3 0.97 2.34 1.45 o 3 -1 3 751.06 757.80 13.31 o 4 -1 3 16.96 16.76 2.53 o 5 -1 3 73.81 80.90 7.24 o -5 0 3 83.90 82.06 5.95 o -4 0 3 93.70 103.14 3.62 o -3 0 3 7.98 8.17 1.30 o -2 0 3 1776.16 1751.53 29.09 o -1 0 3 52.95 51.77 1.48 o 0 0 3 3652.57 3184.23 59.69 o 1 0 3 15.13 19.49 1.32 o 2 0 3 335.39 302.80 7.15 o 3 0 3 323.53 338.79 7.07 o 4 0 3 18.79 21.45 2.39 o 5 0 3 28.18 17.70 6.20 o -5 1 3 99.09 102.95 6.03 o -4 1 3 16.44 20.13 2.52 o -3 1 3 402.75 392.24 8.55 o -2 1 3 683.72 680.03 13.51 o -1 1 3 218.86 226.31 4.71 o 0 1 3 4398.09 4199.37 75.98 o 1 1 3 10.93 13.43 0.82 o 2 1 3 2199.58 2277.76 41.88 o 3 1 3 102.26 100.34 3.81 o 4 1 3 23.31 22.28 4.13 o -5 2 3 41.97 61.07 5.21 o -4 2 3 89.65 89.52 3.97 o -3 2 3 1400.35 1416.90 25.40 o -2 2 3 11.06 10.67 1.16 o -1 2 3 1524.54 1591.63 31.18 o 0 2 3 1716.18 1797.88 29.75 o 1 2 3 808.64 806.83 13.69 o 2 2 3 335.10 348.13 7.51 o 3 2 3 76.07 78.05 3.45 o 4 2 3 272.55 282.90 9.32 o -4 3 3 63.22 70.08 3.51 o -3 3 3 8.79 8.73 1.62 o -2 3 3 133.33 124.50 3.31 o -1 3 3 2493.79 2524.76 44.05 o 0 3 3 169.97 187.91 4.24 o 1 3 3 1398.35 1456.90 27.04 o 2 3 3 178.67 179.08 4.14 o 3 3 3 2.84 4.26 2.55 o 4 3 3 47.43 43.39 4.63 o -4 4 3 268.07 284.63 13.57 o -3 4 3 214.90 205.84 7.51 o -2 4 3 176.52 170.83 5.20 o -1 4 3 696.42 716.46 12.58 o 0 4 3 85.60 78.35 2.90 o 1 4 3 648.37 635.40 11.82 o 2 4 3 11.67 10.43 1.77 o 3 4 3 205.64 202.37 8.35 o 4 4 3 16.88 15.82 5.49 o -3 5 3 53.24 60.71 5.83 o -2 5 3 803.56 782.94 26.62 o -1 5 3 9.51 7.07 1.66 o 0 5 3 563.82 574.52 11.22 o 1 5 3 310.74 305.97 6.61 o 2 5 3 63.77 66.27 3.86 o 3 5 3 92.98 97.60 8.21 o -3 6 3 120.52 133.27 10.69 o -2 6 3 242.38 215.20 8.29 o -1 6 3 1.25 0.22 2.49 o 0 6 3 484.24 480.10 10.51 o 1 6 3 5.22 6.22 3.15 o 2 6 3 77.56 92.58 5.00 o -1 7 3 246.39 234.91 9.78 o 0 7 3 217.80 220.06 11.41 o 1 7 3 25.20 18.84 5.64 o -2 -7 4 3.24 7.03 4.60 o -1 -7 4 93.80 98.13 6.62 o 0 -7 4 77.34 72.96 5.00 o 1 -7 4 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203.68 214.79 5.27 o 1 0 9 663.79 635.85 11.27 o 2 0 9 19.85 29.53 2.90 o 3 0 9 156.16 160.25 7.83 o -4 1 9 9.33 9.95 5.72 o -3 1 9 109.57 106.26 5.68 o -2 1 9 295.05 302.66 7.13 o -1 1 9 196.91 192.56 5.21 o 0 1 9 2393.05 2475.42 41.55 o 1 1 9 9.59 9.72 2.50 o 2 1 9 219.40 202.19 7.27 o 3 1 9 246.37 210.46 11.57 o -3 2 9 104.79 103.90 4.49 o -2 2 9 331.47 337.60 9.60 o -1 2 9 28.72 31.29 2.63 o 0 2 9 233.30 227.77 5.83 o 1 2 9 43.80 49.12 3.61 o 2 2 9 287.29 292.94 11.15 o 3 2 9 3.27 6.52 6.22 o -3 3 9 372.65 368.29 12.07 o -2 3 9 0.78 2.04 3.33 o -1 3 9 639.07 626.39 15.49 o 0 3 9 398.88 392.46 11.02 o 1 3 9 175.60 178.96 7.52 o 2 3 9 238.14 251.51 11.79 o -2 4 9 36.12 45.41 4.61 o -1 4 9 538.96 538.36 16.09 o 0 4 9 0.14 4.81 3.75 o 1 4 9 263.98 254.31 8.33 o 2 4 9 3.95 8.82 4.95 o -1 5 9 224.93 212.70 9.40 o 0 5 9 167.60 191.66 10.93 o 1 5 9 313.39 307.35 19.63 o 0 -6 10 41.12 33.36 6.11 o -2 -5 10 48.45 52.93 5.24 o -1 -5 10 268.65 248.98 9.67 o 0 -5 10 25.59 23.37 5.38 o 1 -5 10 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