#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:50:41 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199199 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242237.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_2242237 _cell_angle_alpha 103.788 _cell_angle_beta 95.515 _cell_angle_gamma 96.195 _cell_length_a 4.2985 _cell_length_b 11.6353 _cell_length_c 15.5888 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8034 _cod_data_source_file lh5839IIsup3.hkl _cod_data_source_block II _shelx_title ' mb_c_abs_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.23 _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 0 158.01 149.06 3.79 o 2 0 0 10.91 14.82 1.68 o 3 0 0 490.13 482.68 9.46 o 4 0 0 83.81 83.35 4.30 o 5 0 0 138.66 141.00 5.90 o -5 1 0 104.99 95.71 5.03 o -4 1 0 23.23 24.18 2.30 o -3 1 0 930.21 959.23 14.65 o -2 1 0 1674.01 1606.80 33.71 o -1 1 0 1179.01 1169.20 13.65 o 0 1 0 29.05 28.10 0.91 o 1 1 0 1074.95 1057.47 11.69 o 2 1 0 2005.64 1969.11 17.52 o 3 1 0 1735.56 1714.38 23.91 o 4 1 0 528.25 515.26 14.95 o 5 1 0 7.27 7.21 2.77 o -5 2 0 0.73 0.89 0.84 o -4 2 0 179.73 170.76 6.61 o -3 2 0 193.61 172.42 5.39 o -2 2 0 605.52 601.74 11.24 o -1 2 0 509.40 453.78 5.70 o 0 2 0 8.80 10.74 0.93 o 1 2 0 11365.21 11380.87 84.21 o 2 2 0 682.66 652.46 8.05 o 3 2 0 7.81 6.21 1.15 o 4 2 0 257.19 248.42 9.86 o 5 2 0 198.55 206.90 7.64 o -5 3 0 127.41 115.02 13.30 o -4 3 0 232.36 218.65 6.94 o -3 3 0 29.35 28.37 2.36 o -2 3 0 585.35 681.48 12.47 o -1 3 0 1164.59 1155.57 18.75 o 0 3 0 836.34 853.68 12.12 o 1 3 0 1.61 1.39 0.63 o 2 3 0 474.72 502.07 11.81 o 3 3 0 218.07 202.86 7.75 o 4 3 0 279.83 278.33 11.32 o -5 4 0 18.37 18.96 2.12 o -4 4 0 15.19 14.85 1.61 o -3 4 0 396.54 381.71 8.85 o -2 4 0 1310.16 1195.63 20.66 o -1 4 0 2673.77 2625.73 43.69 o 0 4 0 31.38 37.82 2.50 o 1 4 0 688.07 682.02 12.21 o 2 4 0 134.29 106.42 4.09 o 3 4 0 43.58 42.50 3.06 o 4 4 0 0.19 -0.86 0.86 o -5 5 0 1.95 2.16 0.91 o -4 5 0 684.39 696.71 15.92 o -3 5 0 895.37 881.01 18.23 o -2 5 0 0.66 3.35 1.09 o -1 5 0 49.42 79.03 3.23 o 0 5 0 1708.58 1715.29 20.86 o 1 5 0 2644.49 2737.29 30.19 o 2 5 0 141.32 147.49 4.14 o 3 5 0 0.81 1.12 1.09 o 4 5 0 27.98 29.80 3.29 o -5 6 0 288.64 258.04 15.66 o -4 6 0 464.82 457.50 18.12 o -3 6 0 69.35 60.28 3.36 o -2 6 0 1636.72 1645.04 22.04 o -1 6 0 3216.63 3174.02 47.77 o 0 6 0 2088.86 1952.45 38.30 o 1 6 0 177.26 175.91 6.89 o 2 6 0 113.01 124.10 4.34 o 3 6 0 290.90 306.90 11.32 o 4 6 0 158.97 154.32 7.98 o -4 7 0 25.36 24.58 2.23 o -3 7 0 1243.65 1123.56 25.20 o -2 7 0 539.43 591.03 17.43 o -1 7 0 518.77 486.75 11.21 o 0 7 0 226.97 233.31 9.40 o 1 7 0 1219.64 1184.70 15.79 o 2 7 0 1538.27 1609.88 28.37 o 3 7 0 99.05 106.86 4.63 o 4 7 0 0.01 0.01 1.49 o -4 8 0 380.90 350.07 30.22 o -3 8 0 1051.49 967.85 63.20 o -2 8 0 1.44 2.07 1.36 o -1 8 0 348.16 344.15 7.10 o 0 8 0 1309.54 1356.06 20.53 o 1 8 0 615.09 607.08 12.62 o 2 8 0 1.26 2.08 1.16 o 3 8 0 29.33 30.66 2.90 o -4 9 0 49.36 56.54 5.51 o -3 9 0 4.83 3.19 1.81 o -2 9 0 578.14 515.19 23.31 o -1 9 0 2014.44 2043.04 36.03 o 0 9 0 452.37 465.89 15.87 o 1 9 0 24.63 26.44 2.64 o 2 9 0 155.03 156.80 6.21 o 3 9 0 90.10 99.56 8.05 o -4 10 0 437.14 539.96 17.11 o -3 10 0 659.13 690.82 40.16 o -2 10 0 394.24 408.02 17.33 o -1 10 0 187.72 194.35 6.31 o 0 10 0 15.02 14.39 2.13 o 1 10 0 483.49 508.95 11.66 o 2 10 0 168.87 183.29 5.64 o 3 10 0 103.41 103.08 4.67 o -3 11 0 19.24 23.37 3.78 o -2 11 0 223.52 211.70 8.13 o -1 11 0 12.06 14.14 3.04 o 0 11 0 1894.69 1894.86 45.77 o 1 11 0 223.66 237.34 7.05 o 2 11 0 0.90 -0.04 0.78 o -3 12 0 307.60 346.42 12.84 o -2 12 0 792.49 790.98 81.93 o -1 12 0 155.31 168.95 9.47 o 0 12 0 617.57 628.38 23.09 o 1 12 0 76.44 77.42 7.24 o 2 12 0 42.86 49.97 6.26 o -1 13 0 106.54 103.94 9.84 o 0 13 0 64.00 66.11 6.65 o -1 -13 1 863.26 1073.43 33.10 o 0 -13 1 0.60 1.24 1.21 o 1 -13 1 0.11 5.51 3.03 o 2 -13 1 114.21 127.41 10.67 o -2 -12 1 134.69 161.09 11.69 o -1 -12 1 41.77 40.88 4.18 o 0 -12 1 20.22 18.09 2.66 o 1 -12 1 791.55 790.40 22.45 o 2 -12 1 358.28 388.41 16.33 o 3 -12 1 228.60 282.28 11.38 o -2 -11 1 4.79 4.00 1.02 o -1 -11 1 335.49 358.22 9.23 o 0 -11 1 699.24 712.93 22.05 o 1 -11 1 489.77 498.49 13.62 o 2 -11 1 169.32 168.24 7.22 o 3 -11 1 219.95 241.39 16.89 o -3 -10 1 2.51 0.77 1.07 o -2 -10 1 379.50 384.58 10.36 o -1 -10 1 422.50 442.56 9.15 o 0 -10 1 347.97 339.96 10.35 o 1 -10 1 233.04 240.95 7.04 o 2 -10 1 1774.03 1599.80 73.61 o 3 -10 1 408.58 430.78 14.14 o 4 -10 1 50.56 53.55 4.76 o -3 -9 1 626.98 612.10 33.11 o -2 -9 1 211.93 207.18 6.05 o -1 -9 1 37.05 32.03 2.76 o 0 -9 1 738.63 738.61 25.37 o 1 -9 1 196.82 219.77 6.01 o 2 -9 1 1049.16 914.58 51.24 o 3 -9 1 4.42 5.62 2.09 o 4 -9 1 66.84 73.04 9.96 o -3 -8 1 17.53 16.69 1.80 o -2 -8 1 0.79 0.76 0.81 o -1 -8 1 1453.10 1485.08 18.20 o 0 -8 1 1025.43 1030.40 29.66 o 1 -8 1 1253.37 1236.25 17.28 o 2 -8 1 63.16 68.40 5.74 o 3 -8 1 946.61 843.23 42.34 o 4 -8 1 452.21 461.42 13.27 o -4 -7 1 2.51 2.48 0.88 o -3 -7 1 114.97 128.94 5.59 o -2 -7 1 880.28 931.49 16.74 o -1 -7 1 243.39 248.82 6.43 o 0 -7 1 844.10 903.69 17.43 o 1 -7 1 387.14 286.83 10.64 o 2 -7 1 1038.48 1015.80 25.89 o 3 -7 1 449.17 467.02 15.48 o 4 -7 1 0.33 1.13 0.90 o -4 -6 1 32.32 37.24 3.08 o -3 -6 1 173.02 179.53 6.26 o -2 -6 1 0.56 0.98 0.76 o -1 -6 1 295.43 282.18 7.84 o 0 -6 1 2182.25 2200.74 42.43 o 1 -6 1 309.09 220.80 9.53 o 2 -6 1 165.52 163.61 6.81 o 3 -6 1 145.47 144.70 5.25 o 4 -6 1 204.95 216.04 16.05 o -4 -5 1 41.79 42.46 2.98 o -3 -5 1 115.02 117.66 4.99 o -2 -5 1 312.38 307.67 6.59 o -1 -5 1 600.81 553.09 10.19 o 0 -5 1 603.57 628.42 12.80 o 1 -5 1 821.20 821.33 26.86 o 2 -5 1 679.94 595.72 15.51 o 3 -5 1 551.24 539.06 12.67 o 4 -5 1 116.17 112.18 4.60 o 5 -5 1 7.18 4.72 1.34 o -4 -4 1 71.11 70.07 4.12 o -3 -4 1 689.24 659.51 22.38 o -2 -4 1 6955.92 7257.62 69.99 o -1 -4 1 94.37 121.17 3.56 o 0 -4 1 6.15 7.23 1.02 o 1 -4 1 1600.21 1595.11 23.88 o 2 -4 1 138.40 94.90 5.31 o 3 -4 1 275.79 260.48 6.74 o 4 -4 1 23.72 24.26 2.40 o 5 -4 1 194.70 184.83 37.45 o -5 -3 1 182.44 194.19 6.97 o -4 -3 1 487.93 466.33 13.08 o -3 -3 1 366.50 365.96 10.59 o -2 -3 1 40.10 40.54 1.87 o -1 -3 1 1296.19 1231.04 13.49 o 0 -3 1 3168.75 3074.75 97.06 o 1 -3 1 2771.21 2775.84 22.54 o 2 -3 1 2516.23 2581.62 26.38 o 3 -3 1 456.76 443.26 10.12 o 4 -3 1 504.75 485.48 10.72 o 5 -3 1 131.10 119.46 8.19 o -5 -2 1 1.08 2.32 0.79 o -4 -2 1 9.39 7.72 1.94 o -3 -2 1 119.75 115.68 3.90 o -2 -2 1 845.63 784.39 10.02 o -1 -2 1 53467.21 51164.32 482.62 o 0 -2 1 129.42 122.06 3.21 o 1 -2 1 1169.72 1158.54 14.62 o 2 -2 1 2539.32 2486.05 34.76 o 3 -2 1 400.11 357.26 10.49 o 4 -2 1 400.96 381.65 10.20 o 5 -2 1 139.24 134.98 6.22 o -5 -1 1 6.03 7.27 1.91 o -4 -1 1 240.93 235.69 8.29 o -3 -1 1 547.25 547.35 10.97 o -2 -1 1 141.14 133.21 2.82 o -1 -1 1 972.54 996.65 12.35 o 0 -1 1 2571.32 2733.73 45.91 o 1 -1 1 5455.17 5236.94 36.49 o 2 -1 1 2865.82 2692.41 25.80 o 3 -1 1 714.20 738.60 11.88 o 4 -1 1 48.13 47.23 2.95 o 5 -1 1 117.90 117.73 5.66 o -5 0 1 78.48 78.21 4.34 o -4 0 1 164.90 172.33 6.80 o -3 0 1 67.44 80.42 3.03 o -2 0 1 855.79 816.61 10.16 o -1 0 1 1780.29 1613.90 23.25 o 0 0 1 1207.71 1224.63 15.57 o 1 0 1 46.77 40.55 1.29 o 2 0 1 161.64 160.21 5.80 o 3 0 1 986.68 1000.90 14.32 o 4 0 1 680.71 671.28 19.63 o 5 0 1 111.57 115.71 5.28 o -5 1 1 44.20 42.86 2.84 o -4 1 1 65.30 69.04 3.55 o -3 1 1 64.98 84.19 3.03 o -2 1 1 1260.21 1259.48 23.67 o -1 1 1 599.62 581.80 11.37 o 0 1 1 510.85 536.72 7.82 o 1 1 1 1433.49 1390.33 23.08 o 2 1 1 596.31 549.40 9.13 o 3 1 1 362.35 363.61 8.21 o 4 1 1 100.90 99.16 6.33 o 5 1 1 24.11 23.50 2.13 o -5 2 1 81.00 76.36 5.31 o -4 2 1 303.09 291.21 8.62 o -3 2 1 1668.22 1632.88 29.70 o -2 2 1 1225.68 1227.57 19.88 o -1 2 1 124.41 121.59 3.84 o 0 2 1 9193.21 8679.77 72.08 o 1 2 1 87.25 128.09 3.58 o 2 2 1 7.88 13.59 1.33 o 3 2 1 74.68 72.68 3.69 o 4 2 1 37.99 37.78 3.81 o 5 2 1 153.51 159.18 6.18 o -5 3 1 424.62 447.83 20.65 o -4 3 1 331.82 336.91 8.46 o -3 3 1 223.68 247.36 6.61 o -2 3 1 492.70 461.48 9.97 o -1 3 1 3824.34 3752.60 47.78 o 0 3 1 4429.83 4342.54 43.10 o 1 3 1 170.85 183.08 4.28 o 2 3 1 38.29 38.53 2.36 o 3 3 1 400.91 400.49 8.61 o 4 3 1 159.96 165.15 9.62 o -5 4 1 103.48 100.95 7.75 o -4 4 1 209.00 211.94 6.40 o -3 4 1 935.21 945.27 16.05 o -2 4 1 3939.97 4130.98 43.46 o -1 4 1 1199.26 1187.33 15.64 o 0 4 1 1341.41 1368.07 12.98 o 1 4 1 1762.35 1762.62 40.12 o 2 4 1 1311.29 1320.65 23.36 o 3 4 1 363.33 371.67 9.41 o 4 4 1 20.01 15.73 1.85 o -5 5 1 47.59 47.73 3.55 o -4 5 1 725.38 729.99 14.63 o -3 5 1 366.41 389.45 8.42 o -2 5 1 157.79 187.23 6.51 o -1 5 1 1606.03 1764.86 34.08 o 0 5 1 2899.97 2969.45 37.42 o 1 5 1 2397.38 2256.39 51.30 o 2 5 1 100.82 92.09 3.30 o 3 5 1 52.27 54.95 3.54 o 4 5 1 47.80 49.92 2.92 o -5 6 1 189.01 171.89 7.78 o -4 6 1 191.35 183.81 7.12 o -3 6 1 159.05 153.90 7.47 o -2 6 1 206.52 190.65 5.56 o -1 6 1 1765.43 1848.66 33.89 o 0 6 1 380.88 338.25 13.57 o 1 6 1 0.06 1.07 0.87 o 2 6 1 467.21 484.00 13.55 o 3 6 1 547.89 580.31 19.16 o 4 6 1 119.15 119.74 6.36 o -4 7 1 93.79 84.25 7.63 o -3 7 1 486.00 501.92 26.28 o -2 7 1 2326.85 2238.69 27.58 o -1 7 1 212.91 224.59 8.96 o 0 7 1 411.74 368.80 12.65 o 1 7 1 650.99 637.29 13.60 o 2 7 1 172.79 168.88 5.38 o 3 7 1 108.81 116.73 7.01 o 4 7 1 1.45 0.09 1.36 o -4 8 1 583.02 537.01 41.79 o -3 8 1 4.92 9.73 2.38 o -2 8 1 1243.37 1238.05 40.71 o -1 8 1 29.39 29.03 1.78 o 0 8 1 1011.38 1004.68 24.73 o 1 8 1 183.33 172.08 5.91 o 2 8 1 272.61 273.47 11.16 o 3 8 1 147.17 142.81 7.46 o -4 9 1 4.47 6.22 1.97 o -3 9 1 741.61 731.19 21.44 o -2 9 1 96.91 101.37 8.28 o -1 9 1 2187.50 2184.67 35.25 o 0 9 1 53.08 49.16 3.92 o 1 9 1 167.29 164.44 7.17 o 2 9 1 752.58 770.44 16.55 o 3 9 1 189.96 213.28 10.76 o -4 10 1 238.85 274.53 11.26 o -3 10 1 797.84 845.08 27.50 o -2 10 1 27.82 38.21 3.70 o -1 10 1 1423.41 1393.84 53.52 o 0 10 1 485.17 519.51 18.35 o 1 10 1 274.35 278.47 8.10 o 2 10 1 103.99 109.82 4.18 o 3 10 1 79.39 75.91 4.40 o -3 11 1 64.52 64.06 6.18 o -2 11 1 236.28 240.56 14.13 o -1 11 1 367.97 377.31 11.38 o 0 11 1 170.71 160.12 8.19 o 1 11 1 0.40 2.27 0.90 o 2 11 1 87.84 91.81 9.35 o -3 12 1 66.71 67.84 5.16 o -2 12 1 238.55 237.17 18.33 o -1 12 1 118.70 113.47 7.40 o 0 12 1 40.60 37.69 4.19 o 1 12 1 68.43 68.35 6.81 o -1 13 1 13.53 16.33 3.03 o 0 13 1 193.33 169.03 10.16 o 1 13 1 20.16 18.53 2.75 o 1 -14 2 76.64 81.23 7.52 o -1 -13 2 50.93 55.13 6.37 o 0 -13 2 264.93 269.05 11.09 o 1 -13 2 300.74 301.66 19.22 o 2 -13 2 300.42 284.56 17.29 o -2 -12 2 47.38 51.89 4.33 o -1 -12 2 207.08 202.72 10.33 o 0 -12 2 537.49 561.63 25.70 o 1 -12 2 1307.57 1257.97 30.10 o 2 -12 2 220.37 243.95 8.22 o 3 -12 2 0.61 0.08 1.02 o -2 -11 2 205.97 215.05 9.18 o -1 -11 2 541.54 547.97 11.53 o 0 -11 2 2.62 2.66 1.21 o 1 -11 2 332.55 335.49 11.14 o 2 -11 2 2.68 1.17 0.91 o 3 -11 2 161.60 170.29 11.10 o -3 -10 2 19.81 28.37 2.25 o -2 -10 2 628.56 665.23 18.82 o -1 -10 2 111.83 110.68 4.44 o 0 -10 2 348.11 372.09 9.77 o 1 -10 2 636.60 651.44 14.22 o 2 -10 2 895.63 764.62 54.45 o 3 -10 2 339.93 315.80 16.58 o 4 -10 2 45.14 43.60 4.29 o -3 -9 2 150.00 146.48 5.33 o -2 -9 2 1.14 0.69 0.63 o -1 -9 2 898.74 913.01 15.75 o 0 -9 2 694.23 658.89 10.66 o 1 -9 2 672.84 673.30 12.59 o 2 -9 2 40.72 45.03 4.66 o 3 -9 2 47.33 35.45 4.53 o 4 -9 2 91.65 89.67 13.48 o -3 -8 2 24.07 25.56 2.47 o -2 -8 2 367.97 377.26 8.04 o -1 -8 2 921.85 992.94 14.06 o 0 -8 2 29.96 27.59 3.94 o 1 -8 2 1.09 3.60 0.73 o 2 -8 2 903.00 884.88 25.94 o 3 -8 2 502.20 402.86 20.48 o 4 -8 2 182.55 195.07 8.98 o -4 -7 2 22.37 15.02 1.57 o -3 -7 2 358.40 378.73 11.52 o -2 -7 2 223.34 219.66 7.40 o -1 -7 2 148.30 154.77 6.15 o 0 -7 2 297.89 301.22 8.94 o 1 -7 2 1495.91 1440.64 21.04 o 2 -7 2 743.24 667.37 26.05 o 3 -7 2 42.93 39.39 2.69 o 4 -7 2 0.40 0.96 0.84 o -4 -6 2 308.06 312.12 10.81 o -3 -6 2 2134.63 2374.54 28.65 o -2 -6 2 94.01 123.43 4.01 o -1 -6 2 407.20 406.80 8.45 o 0 -6 2 1291.70 1188.15 25.66 o 1 -6 2 206.74 160.74 5.28 o 2 -6 2 250.07 239.50 7.85 o 3 -6 2 202.69 198.37 5.79 o 4 -6 2 748.27 733.31 38.18 o -4 -5 2 21.24 23.65 2.25 o -3 -5 2 97.59 106.95 4.58 o -2 -5 2 1425.38 1457.99 22.09 o -1 -5 2 2214.58 2177.59 20.16 o 0 -5 2 1268.40 1257.95 17.49 o 1 -5 2 2679.65 2982.36 34.14 o 2 -5 2 1584.15 1543.41 33.63 o 3 -5 2 1198.71 1121.83 20.18 o 4 -5 2 224.59 217.12 7.69 o 5 -5 2 46.62 39.52 9.82 o -4 -4 2 142.50 146.19 6.87 o -3 -4 2 555.69 563.24 11.48 o -2 -4 2 6223.28 6629.49 84.57 o -1 -4 2 157.14 179.50 3.34 o 0 -4 2 2898.76 3042.62 37.90 o 1 -4 2 4312.06 4249.71 75.56 o 2 -4 2 739.64 648.15 11.14 o 3 -4 2 578.46 564.54 12.00 o 4 -4 2 37.95 35.51 2.83 o 5 -4 2 685.14 627.33 114.81 o -5 -3 2 31.29 35.73 2.95 o -4 -3 2 115.09 116.06 5.47 o -3 -3 2 0.28 0.98 0.83 o -2 -3 2 1378.11 1420.06 21.55 o -1 -3 2 2214.81 2283.87 30.74 o 0 -3 2 4434.79 4430.13 63.15 o 1 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