#------------------------------------------------------------------------------ #$Date: 2018-07-11 05:16:04 +0300 (Wed, 11 Jul 2018) $ #$Revision: 208966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242556.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_2242556 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.2794 _cell_length_b 8.8686 _cell_length_c 11.5321 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.8094 _cod_data_source_file eb2008Isup3.hkl _cod_data_source_block I _shelx_title ' jok_prolinnn_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 67.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 4 0 0 76.23 78.58 3.66 o 6 0 0 26.82 38.70 2.59 o 1 1 0 930.96 788.45 27.02 o 2 1 0 855.86 908.33 28.64 o 3 1 0 0.01 2.55 1.14 o 4 1 0 387.82 354.23 7.52 o 5 1 0 147.19 128.96 4.21 o 6 1 0 108.09 119.67 3.47 o 0 2 0 4556.60 4493.89 152.87 o 1 2 0 756.92 743.54 16.35 o 2 2 0 255.22 269.78 8.32 o 3 2 0 396.32 379.03 9.12 o 4 2 0 73.21 65.12 2.49 o 5 2 0 75.54 84.16 3.24 o 6 2 0 14.74 23.61 1.72 o 1 3 0 12.40 24.80 1.46 o 2 3 0 1327.92 1429.17 34.87 o 3 3 0 114.10 105.53 2.55 o 4 3 0 751.44 732.68 13.11 o 5 3 0 6.51 13.25 1.95 o 6 3 0 138.87 155.83 12.71 o 0 4 0 2259.07 2405.48 81.99 o 1 4 0 409.22 464.54 20.75 o 2 4 0 1985.84 1979.52 43.09 o 3 4 0 308.70 295.75 5.62 o 4 4 0 647.78 624.26 12.24 o 5 4 0 15.22 20.33 1.60 o 6 4 0 14.10 18.38 2.97 o 1 5 0 7.66 11.79 4.03 o 2 5 0 45.71 51.99 3.13 o 3 5 0 111.70 123.73 4.08 o 4 5 0 5.65 8.51 1.80 o 5 5 0 31.57 33.37 2.65 o 0 6 0 351.45 370.65 15.44 o 1 6 0 110.97 124.03 3.51 o 2 6 0 264.01 277.67 6.77 o 3 6 0 126.53 115.16 4.79 o 4 6 0 141.46 129.94 4.38 o 5 6 0 0.09 -0.88 1.40 o 1 7 0 371.10 374.83 8.73 o 2 7 0 4.12 7.11 1.44 o 3 7 0 1.87 2.31 2.86 o 4 7 0 11.18 10.79 1.66 o 5 7 0 4.64 11.53 3.11 o 0 8 0 63.85 66.36 3.97 o 1 8 0 30.04 31.45 2.29 o 2 8 0 47.14 53.11 3.08 o 3 8 0 42.94 42.91 5.20 o 4 8 0 49.57 54.92 2.90 o 1 9 0 441.37 447.97 11.33 o 2 9 0 2.32 3.70 1.63 o 3 9 0 8.66 9.09 1.77 o 0 10 0 32.23 32.89 2.51 o 1 10 0 0.12 0.37 0.96 o 2 10 0 42.77 41.67 2.41 o 1 0 1 821.64 770.30 16.74 o 2 0 1 33.13 39.20 1.54 o 3 0 1 604.94 569.18 9.07 o 4 0 1 2.28 3.43 1.47 o 5 0 1 11.77 18.02 1.93 o 6 0 1 82.60 86.27 3.21 o -6 1 1 41.76 44.30 2.23 o -5 1 1 61.12 67.91 2.97 o -4 1 1 109.05 109.20 3.02 o -3 1 1 145.33 145.05 4.37 o -2 1 1 391.41 378.20 9.85 o -1 1 1 211.41 206.36 4.91 o 0 1 1 17.58 19.84 0.73 o 1 1 1 210.46 214.83 5.38 o 2 1 1 391.31 371.79 11.28 o 3 1 1 144.58 143.14 3.06 o 4 1 1 110.84 109.09 5.26 o 5 1 1 61.67 65.93 3.58 o 6 1 1 42.73 44.52 3.29 o -6 2 1 42.87 39.52 4.44 o -5 2 1 64.72 72.45 2.65 o -4 2 1 3.10 4.27 1.24 o -3 2 1 112.01 107.09 2.69 o -2 2 1 0.46 1.23 1.02 o -1 2 1 272.54 307.11 7.02 o 0 2 1 1.34 2.92 0.63 o 1 2 1 271.47 298.36 6.19 o 2 2 1 0.44 1.48 1.05 o 3 2 1 111.50 106.88 3.28 o 4 2 1 2.93 3.03 1.28 o 5 2 1 64.80 68.14 2.95 o 6 2 1 41.53 40.98 2.51 o -6 3 1 62.61 77.54 5.27 o -5 3 1 104.18 108.19 4.16 o -4 3 1 212.40 202.22 4.05 o -3 3 1 54.04 52.16 2.03 o -2 3 1 204.81 214.72 5.81 o -1 3 1 114.34 111.34 3.17 o 0 3 1 355.90 356.94 8.58 o 1 3 1 113.68 109.30 3.01 o 2 3 1 203.33 197.07 7.68 o 3 3 1 54.06 52.23 3.30 o 4 3 1 211.12 199.63 4.65 o 5 3 1 104.75 103.44 3.01 o 6 3 1 62.05 82.59 5.34 o -6 4 1 22.55 23.43 3.47 o -5 4 1 107.22 105.33 3.31 o -4 4 1 60.97 57.31 2.24 o -3 4 1 43.91 45.47 2.24 o -2 4 1 37.85 45.43 2.23 o -1 4 1 72.15 78.33 4.18 o 0 4 1 2.35 2.13 0.59 o 1 4 1 72.61 77.62 4.07 o 2 4 1 37.75 38.13 2.44 o 3 4 1 44.86 46.19 2.35 o 4 4 1 61.60 61.63 4.18 o 5 4 1 108.42 109.26 3.69 o 6 4 1 22.88 24.10 3.29 o -5 5 1 26.07 20.73 1.98 o -4 5 1 238.94 231.41 6.22 o -3 5 1 26.90 26.48 2.30 o -2 5 1 43.12 43.41 2.23 o -1 5 1 32.65 34.69 2.14 o 0 5 1 32.92 30.87 3.10 o 1 5 1 32.51 32.14 2.08 o 2 5 1 42.55 40.38 2.51 o 3 5 1 27.01 28.66 2.67 o 4 5 1 237.05 224.83 5.14 o 5 5 1 26.43 26.70 2.54 o -5 6 1 20.60 19.43 2.32 o -4 6 1 158.58 144.25 5.77 o -3 6 1 61.98 60.15 3.69 o -2 6 1 40.77 32.63 4.51 o -1 6 1 51.52 56.20 2.28 o 0 6 1 164.74 171.69 5.96 o 1 6 1 52.00 59.45 3.54 o 2 6 1 40.65 38.03 3.21 o 3 6 1 62.47 63.93 3.43 o 4 6 1 158.15 134.39 4.53 o 5 6 1 20.81 17.25 2.00 o -4 7 1 3.98 4.59 1.49 o -3 7 1 74.10 66.98 3.48 o -2 7 1 169.67 154.93 5.07 o -1 7 1 107.33 103.65 3.13 o 0 7 1 501.37 512.49 13.15 o 1 7 1 107.47 106.23 3.63 o 2 7 1 170.02 158.70 4.88 o 3 7 1 74.35 72.61 4.32 o 4 7 1 3.78 4.37 1.68 o -4 8 1 20.05 19.74 5.52 o -3 8 1 39.26 39.83 2.39 o -2 8 1 95.88 94.39 3.51 o -1 8 1 166.74 169.72 4.46 o 0 8 1 263.81 274.16 9.29 o 1 8 1 167.42 168.68 4.49 o 2 8 1 95.85 98.05 3.98 o 3 8 1 40.03 35.92 5.09 o 4 8 1 19.87 18.73 2.04 o -3 9 1 73.91 77.37 4.31 o -2 9 1 216.63 217.86 6.80 o -1 9 1 51.22 57.74 2.55 o 0 9 1 140.10 141.97 4.60 o 1 9 1 50.89 48.68 2.67 o 2 9 1 216.13 221.01 6.78 o 3 9 1 73.51 73.13 2.97 o -2 10 1 120.55 124.63 10.99 o -1 10 1 15.02 13.68 1.54 o 0 10 1 23.70 27.74 2.11 o 1 10 1 15.20 15.10 1.71 o 2 10 1 120.24 123.79 4.88 o 0 0 2 1302.37 1442.37 34.74 o 1 0 2 1165.74 1092.47 21.74 o 2 0 2 702.89 711.89 20.47 o 3 0 2 72.71 76.50 2.31 o 4 0 2 61.13 52.51 2.42 o 5 0 2 0.32 2.28 1.44 o 6 0 2 54.77 56.09 2.53 o -6 1 2 24.44 29.56 1.99 o -5 1 2 13.99 17.99 2.01 o -4 1 2 0.00 0.70 1.11 o -3 1 2 135.33 132.72 4.13 o -2 1 2 635.46 637.48 16.41 o -1 1 2 3211.83 3171.83 68.79 o 0 1 2 3621.83 3325.98 60.42 o 1 1 2 3216.45 3212.80 68.81 o 2 1 2 633.63 655.73 16.17 o 3 1 2 136.83 129.41 3.56 o 4 1 2 0.01 0.50 1.28 o 5 1 2 14.77 15.55 1.91 o 6 1 2 24.88 30.16 1.98 o -6 2 2 175.01 187.03 6.04 o -5 2 2 63.32 65.69 3.58 o -4 2 2 449.34 427.48 8.45 o -3 2 2 153.69 146.80 3.35 o -2 2 2 591.36 603.71 14.86 o -1 2 2 112.40 121.28 3.26 o 0 2 2 300.77 301.34 6.31 o 1 2 2 111.85 118.92 2.83 o 2 2 2 591.43 608.51 21.48 o 3 2 2 153.98 139.58 3.21 o 4 2 2 447.17 425.63 8.38 o 5 2 2 63.24 63.87 2.75 o 6 2 2 174.97 180.90 16.62 o -6 3 2 10.53 11.04 2.84 o -5 3 2 44.21 50.08 2.37 o -4 3 2 24.32 27.04 2.00 o -3 3 2 343.56 317.59 5.59 o -2 3 2 145.97 151.93 4.70 o -1 3 2 316.03 366.52 8.77 o 0 3 2 283.91 320.00 6.91 o 1 3 2 314.69 369.58 8.61 o 2 3 2 147.19 158.91 6.94 o 3 3 2 341.17 314.93 6.33 o 4 3 2 24.98 24.51 1.62 o 5 3 2 43.37 52.58 3.21 o 6 3 2 10.35 15.02 1.79 o -5 4 2 4.84 6.61 1.42 o -4 4 2 277.96 278.75 6.56 o -3 4 2 9.87 11.73 1.36 o -2 4 2 317.25 327.41 6.69 o -1 4 2 81.11 86.01 6.35 o 0 4 2 172.08 188.38 5.44 o 1 4 2 81.19 86.41 4.01 o 2 4 2 318.87 320.72 7.83 o 3 4 2 9.80 12.71 2.65 o 4 4 2 278.05 293.05 7.46 o 5 4 2 4.92 6.68 1.25 o -5 5 2 46.54 48.57 2.34 o -4 5 2 47.89 42.62 2.80 o -3 5 2 309.62 311.81 7.55 o -2 5 2 147.96 158.12 3.89 o -1 5 2 401.29 432.43 9.03 o 0 5 2 135.17 155.63 4.52 o 1 5 2 400.71 422.79 10.22 o 2 5 2 148.53 150.16 5.19 o 3 5 2 310.19 304.66 8.02 o 4 5 2 47.57 48.31 2.44 o 5 5 2 47.14 47.29 2.89 o -5 6 2 15.69 17.66 1.81 o -4 6 2 112.37 116.88 4.46 o -3 6 2 40.57 39.93 3.51 o -2 6 2 61.29 58.32 2.84 o -1 6 2 16.28 22.05 1.71 o 0 6 2 5.41 3.37 1.40 o 1 6 2 16.25 20.94 2.35 o 2 6 2 61.01 60.93 4.27 o 3 6 2 40.27 36.64 6.75 o 4 6 2 113.13 112.17 4.73 o 5 6 2 15.82 15.30 2.34 o -4 7 2 6.57 8.02 1.46 o -3 7 2 32.31 25.40 2.60 o -2 7 2 17.07 18.03 2.10 o -1 7 2 33.59 32.10 1.97 o 0 7 2 6.34 8.31 2.20 o 1 7 2 33.70 35.87 2.78 o 2 7 2 17.16 15.63 1.83 o 3 7 2 32.84 30.00 3.00 o 4 7 2 6.29 7.72 2.32 o -4 8 2 2.59 1.56 1.20 o -3 8 2 20.16 22.53 1.89 o -2 8 2 98.00 94.21 3.43 o -1 8 2 41.74 44.53 2.16 o 0 8 2 354.48 350.48 10.56 o 1 8 2 41.55 42.50 2.85 o 2 8 2 97.20 92.39 4.88 o 3 8 2 19.95 19.47 2.72 o 4 8 2 2.69 2.76 1.32 o -3 9 2 28.08 31.90 2.08 o -2 9 2 2.81 1.73 1.22 o -1 9 2 101.15 105.92 4.96 o 0 9 2 7.97 11.70 3.27 o 1 9 2 101.87 106.64 3.76 o 2 9 2 2.85 6.10 1.59 o 3 9 2 28.67 30.92 2.10 o -2 10 2 17.42 15.99 2.37 o -1 10 2 17.71 15.10 1.64 o 0 10 2 82.79 82.33 2.89 o 1 10 2 17.70 16.44 1.73 o 2 10 2 17.66 14.59 1.65 o 1 0 3 301.82 304.58 6.27 o 2 0 3 237.97 220.43 7.36 o 3 0 3 251.26 222.49 4.39 o 4 0 3 42.88 42.94 2.19 o 5 0 3 1.09 3.41 1.35 o 6 0 3 3.10 3.32 1.20 o -6 1 3 3.72 6.78 1.31 o -5 1 3 19.63 23.82 2.31 o -4 1 3 31.05 32.81 2.01 o -3 1 3 108.25 96.87 2.60 o -2 1 3 258.43 252.37 8.09 o -1 1 3 215.75 227.15 5.24 o 0 1 3 473.58 484.63 8.62 o 1 1 3 215.81 234.95 4.90 o 2 1 3 257.68 263.71 8.72 o 3 1 3 107.26 93.98 3.19 o 4 1 3 31.69 31.75 2.39 o 5 1 3 19.39 22.11 2.43 o 6 1 3 3.89 4.33 1.33 o -6 2 3 43.89 46.89 2.74 o -5 2 3 7.47 6.99 1.71 o -4 2 3 52.08 57.26 2.23 o -3 2 3 312.82 280.27 5.23 o -2 2 3 232.13 237.52 7.66 o -1 2 3 796.12 843.58 16.01 o 0 2 3 334.40 349.38 11.17 o 1 2 3 791.56 862.61 17.11 o 2 2 3 231.61 234.67 11.40 o 3 2 3 311.04 272.41 7.83 o 4 2 3 52.47 53.62 2.38 o 5 2 3 7.48 7.18 1.80 o 6 2 3 44.76 55.14 2.65 o -6 3 3 50.82 62.99 4.37 o -5 3 3 44.58 43.53 3.68 o -4 3 3 140.69 129.62 3.45 o -3 3 3 3.66 5.36 1.11 o -2 3 3 301.99 308.76 6.88 o -1 3 3 41.57 45.53 1.97 o 0 3 3 769.54 792.98 17.81 o 1 3 3 41.51 43.05 2.25 o 2 3 3 302.08 302.95 9.30 o 3 3 3 3.56 2.57 2.13 o 4 3 3 142.16 128.68 3.90 o 5 3 3 44.75 52.21 2.98 o 6 3 3 50.93 66.23 3.40 o -5 4 3 36.26 36.01 2.14 o -4 4 3 63.45 64.47 2.78 o -3 4 3 25.43 27.99 2.07 o -2 4 3 189.29 187.34 4.13 o -1 4 3 39.43 41.38 2.64 o 0 4 3 856.19 977.56 25.20 o 1 4 3 39.11 45.16 4.44 o 2 4 3 187.76 192.19 4.94 o 3 4 3 24.90 24.57 2.24 o 4 4 3 64.08 61.12 4.54 o 5 4 3 36.20 40.39 2.12 o -5 5 3 26.16 27.58 2.18 o -4 5 3 3.07 2.73 22.14 o -3 5 3 47.81 49.12 3.08 o -2 5 3 56.89 52.08 2.36 o -1 5 3 235.78 257.44 5.64 o 0 5 3 52.94 55.25 2.43 o 1 5 3 236.21 264.74 7.08 o 2 5 3 57.58 59.62 3.89 o 3 5 3 48.32 52.68 3.00 o 4 5 3 3.19 6.39 4.39 o 5 5 3 25.60 26.05 3.69 o -5 6 3 99.81 106.24 4.41 o -4 6 3 97.18 99.92 3.98 o -3 6 3 60.83 68.78 3.54 o -2 6 3 13.53 10.26 1.71 o -1 6 3 93.44 90.36 2.95 o 0 6 3 6.07 13.85 1.36 o 1 6 3 93.75 95.39 3.61 o 2 6 3 13.58 14.57 2.53 o 3 6 3 59.92 66.61 4.24 o 4 6 3 97.74 94.69 4.65 o 5 6 3 99.13 101.13 5.16 o -4 7 3 66.14 61.64 3.48 o -3 7 3 24.06 21.70 2.28 o -2 7 3 288.36 286.68 6.50 o -1 7 3 16.07 20.06 1.65 o 0 7 3 301.39 308.46 8.48 o 1 7 3 16.50 20.00 2.06 o 2 7 3 291.53 297.54 9.03 o 3 7 3 24.50 22.59 3.05 o 4 7 3 67.38 64.98 3.02 o -4 8 3 62.06 54.12 2.31 o -3 8 3 2.10 2.27 1.23 o -2 8 3 82.27 90.43 3.30 o -1 8 3 6.06 8.29 1.15 o 0 8 3 29.62 29.94 3.05 o 1 8 3 6.12 7.22 2.22 o 2 8 3 81.85 86.40 3.69 o 3 8 3 2.14 1.33 1.81 o 4 8 3 61.46 56.17 3.11 o -3 9 3 9.88 7.23 1.37 o -2 9 3 16.01 15.76 1.92 o -1 9 3 45.62 48.49 2.19 o 0 9 3 13.11 13.67 1.91 o 1 9 3 45.76 48.74 2.31 o 2 9 3 16.09 15.29 1.78 o 3 9 3 9.96 9.63 2.19 o -2 10 3 21.69 22.70 1.93 o -1 10 3 26.04 27.92 1.93 o 0 10 3 22.77 22.61 1.44 o 1 10 3 25.53 24.76 1.94 o 2 10 3 21.54 19.46 2.21 o 0 0 4 1425.75 1515.44 36.80 o 1 0 4 25.45 31.79 1.66 o 2 0 4 110.88 110.95 5.21 o 3 0 4 0.89 0.84 1.48 o 4 0 4 4.72 5.72 1.28 o 5 0 4 0.14 0.40 1.75 o 6 0 4 7.73 7.29 1.80 o -6 1 4 39.99 51.74 2.71 o -5 1 4 104.03 101.14 3.67 o -4 1 4 66.66 65.98 3.12 o -3 1 4 111.24 105.74 2.68 o -2 1 4 83.08 81.02 3.44 o -1 1 4 202.78 198.94 4.59 o 0 1 4 1601.27 1587.04 27.29 o 1 1 4 202.89 201.34 4.27 o 2 1 4 82.99 81.25 4.11 o 3 1 4 110.56 100.93 3.00 o 4 1 4 66.17 67.81 3.31 o 5 1 4 103.94 102.41 5.59 o 6 1 4 39.98 47.73 3.18 o -6 2 4 42.94 41.54 2.44 o -5 2 4 21.12 19.05 2.07 o -4 2 4 165.42 147.87 3.72 o -3 2 4 8.20 9.86 1.42 o -2 2 4 161.37 161.80 5.84 o -1 2 4 91.60 98.06 3.46 o 0 2 4 1012.59 1051.39 19.59 o 1 2 4 91.85 97.90 2.77 o 2 2 4 161.56 157.58 4.54 o 3 2 4 8.26 10.03 2.41 o 4 2 4 163.06 148.86 4.62 o 5 2 4 20.94 22.48 1.97 o 6 2 4 41.93 40.43 2.37 o -5 3 4 28.15 32.13 2.68 o -4 3 4 72.13 67.80 3.59 o -3 3 4 107.55 104.44 3.42 o -2 3 4 19.12 17.30 1.65 o -1 3 4 303.83 320.44 8.25 o 0 3 4 274.01 287.82 8.32 o 1 3 4 301.67 326.35 8.72 o 2 3 4 18.94 17.88 1.83 o 3 3 4 106.41 104.24 4.75 o 4 3 4 71.45 71.48 3.06 o 5 3 4 28.55 38.32 2.80 o 6 3 4 22.22 20.81 1.85 o -5 4 4 14.76 15.96 1.83 o -4 4 4 215.18 213.96 5.92 o -3 4 4 129.25 126.85 3.69 o -2 4 4 182.68 173.64 3.99 o -1 4 4 164.23 170.60 4.70 o 0 4 4 8.74 14.01 2.18 o 1 4 4 165.66 174.25 4.38 o 2 4 4 184.25 176.37 4.78 o 3 4 4 129.59 124.12 4.32 o 4 4 4 215.82 202.01 6.22 o 5 4 4 14.53 15.61 1.49 o -5 5 4 87.63 86.72 4.25 o -4 5 4 92.26 85.38 3.60 o -3 5 4 361.60 341.13 7.60 o -2 5 4 118.76 116.36 4.21 o -1 5 4 142.78 148.71 4.45 o 0 5 4 22.09 22.09 1.58 o 1 5 4 140.25 152.04 4.61 o 2 5 4 117.47 118.75 4.93 o 3 5 4 359.28 343.15 12.13 o 4 5 4 91.91 85.12 4.05 o 5 5 4 87.34 93.15 6.26 o -5 6 4 5.11 6.23 1.42 o -4 6 4 6.96 5.28 1.87 o -3 6 4 65.37 69.11 3.37 o -2 6 4 33.82 38.60 2.43 o -1 6 4 107.73 111.18 3.30 o 0 6 4 27.73 26.90 2.02 o 1 6 4 107.54 109.09 3.80 o 2 6 4 34.59 40.67 6.94 o 3 6 4 65.13 66.74 7.28 o 4 6 4 7.58 6.27 1.93 o 5 6 4 5.09 5.46 1.00 o -4 7 4 5.98 5.30 1.34 o -3 7 4 86.23 87.31 3.13 o -2 7 4 8.91 14.45 1.89 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