#------------------------------------------------------------------------------ #$Date: 2019-02-14 05:35:50 +0200 (Thu, 14 Feb 2019) $ #$Revision: 213637 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021485.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_2021485 _cell_angle_alpha 92.510 _cell_angle_beta 99.529 _cell_angle_gamma 108.699 _cell_length_a 11.3475 _cell_length_b 14.2479 _cell_length_c 16.4138 _exptl_crystal_F_000 1100.00 _reflns_d_resolution_high 0.8399 _cod_data_source_file jx3027I_Imidazolesup2.hkl _cod_data_source_block I_Imidazole _shelx_title ' NEWIMIDAZOLE_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.16 _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 0 856.95 805.39 9.64 o 2 0 0 420.71 495.87 5.61 o 3 0 0 10162.98 10957.94 98.63 o 4 0 0 2075.99 2242.02 28.27 o 5 0 0 1912.24 2671.22 44.32 o 6 0 0 4982.38 5013.12 64.26 o 7 0 0 549.38 495.84 12.47 o 8 0 0 429.24 368.46 9.46 o 9 0 0 732.97 704.67 26.65 o 10 0 0 81.82 78.49 9.81 o 11 0 0 1.84 6.31 5.61 o 12 0 0 11.61 22.42 5.61 o -12 1 0 322.14 353.92 15.42 o -11 1 0 84.32 82.69 9.11 o -10 1 0 12.39 17.73 5.55 o -9 1 0 21.88 15.53 4.69 o -8 1 0 293.08 299.88 8.50 o -7 1 0 8689.74 8776.87 109.53 o -6 1 0 171.60 195.28 7.79 o -5 1 0 3762.46 3420.25 44.26 o -4 1 0 4462.45 4267.20 56.10 o -3 1 0 25687.51 26373.28 318.88 o -2 1 0 11326.56 11782.78 105.58 o -1 1 0 793.60 771.12 6.10 o 0 1 0 377.33 383.62 3.69 o 1 1 0 483.89 582.25 6.13 o 2 1 0 705.08 943.12 12.01 o 3 1 0 8057.24 7861.11 71.80 o 4 1 0 1355.96 1371.05 17.74 o 5 1 0 853.19 988.79 16.05 o 6 1 0 1609.06 1506.07 26.22 o 7 1 0 458.78 518.02 17.35 o 8 1 0 12.54 28.75 8.76 o 9 1 0 79.20 65.17 9.11 o 10 1 0 34.41 22.42 7.01 o 11 1 0 920.22 969.28 30.86 o 12 1 0 46.72 46.25 5.61 o -13 2 0 233.71 200.47 9.81 o -12 2 0 251.43 277.56 14.02 o -11 2 0 1.28 4.90 4.46 o -10 2 0 296.76 321.90 16.12 o -9 2 0 5024.22 4874.69 61.17 o -8 2 0 3294.63 3569.36 55.92 o -7 2 0 1560.54 1480.26 23.25 o -6 2 0 210.75 212.45 6.18 o -5 2 0 856.71 805.61 13.80 o -4 2 0 209.51 199.59 5.67 o -3 2 0 66.79 91.30 4.70 o -2 2 0 1891.19 1811.10 14.93 o -1 2 0 16172.18 15587.23 557.53 o 0 2 0 13955.48 13310.59 509.06 o 1 2 0 3480.69 3478.14 43.83 o 2 2 0 940.51 907.64 11.52 o 3 2 0 13696.34 14067.67 190.13 o 4 2 0 1506.24 2088.22 29.30 o 5 2 0 1899.91 1876.90 38.99 o 6 2 0 1730.29 1578.42 35.25 o 7 2 0 166.77 188.24 9.36 o 8 2 0 19.51 28.03 7.01 o 9 2 0 1218.82 1194.64 37.89 o 10 2 0 17.51 19.62 7.01 o 11 2 0 0.85 2.80 4.90 o -13 3 0 174.58 208.86 10.51 o -12 3 0 350.94 424.72 18.23 o -11 3 0 17.39 28.73 5.45 o -10 3 0 95.83 92.15 7.67 o -9 3 0 633.55 593.62 11.26 o -8 3 0 87.13 71.72 5.77 o -7 3 0 2211.73 2230.19 41.98 o -6 3 0 83.55 150.07 5.26 o -5 3 0 10.01 16.49 1.66 o -4 3 0 2235.52 2145.20 28.14 o -3 3 0 1369.64 1196.26 11.29 o -2 3 0 7970.91 8057.73 67.45 o -1 3 0 23026.71 22084.99 1041.72 o 0 3 0 119.41 150.19 2.51 o 1 3 0 8834.00 9390.78 163.44 o 2 3 0 171.11 151.10 3.03 o 3 3 0 19.81 33.29 2.06 o 4 3 0 2665.51 2619.05 47.76 o 5 3 0 2701.55 2552.65 50.96 o 6 3 0 3271.16 3059.63 60.42 o 7 3 0 495.65 520.59 13.90 o 8 3 0 41.66 50.45 8.41 o 9 3 0 76.59 91.10 10.51 o 10 3 0 1153.10 1147.62 35.08 o 11 3 0 85.68 86.20 8.41 o -13 4 0 20.36 26.92 3.50 o -12 4 0 31.16 35.39 4.95 o -11 4 0 77.67 104.86 7.93 o -10 4 0 1600.12 1776.85 30.11 o -9 4 0 400.01 357.08 10.23 o -8 4 0 4023.03 4180.48 55.35 o -7 4 0 2.78 3.41 2.33 o -6 4 0 2436.19 2518.32 34.18 o -5 4 0 333.45 271.05 5.45 o -4 4 0 1209.61 1300.76 18.33 o -3 4 0 65.75 58.57 1.66 o -2 4 0 512.13 433.80 4.89 o -1 4 0 19998.47 20493.95 221.26 o 0 4 0 4696.95 4525.53 77.78 o 1 4 0 613.77 521.48 6.82 o 2 4 0 2091.92 1874.22 21.17 o 3 4 0 1079.38 1073.43 16.69 o 4 4 0 87.04 55.12 5.89 o 5 4 0 34.90 43.82 5.95 o 6 4 0 13.17 15.77 4.88 o 7 4 0 380.98 322.45 16.82 o 8 4 0 18.95 12.61 6.31 o 9 4 0 706.71 713.77 25.95 o 10 4 0 123.21 163.29 11.91 o 11 4 0 134.07 161.89 9.11 o -13 5 0 0.99 2.10 2.97 o -12 5 0 23.34 14.72 4.95 o -11 5 0 37.66 57.38 6.68 o -10 5 0 605.21 630.20 14.69 o -9 5 0 834.62 833.83 15.29 o -8 5 0 2508.17 2521.24 32.69 o -7 5 0 375.44 353.09 9.85 o -6 5 0 36.52 30.56 2.90 o -5 5 0 162.90 215.43 4.79 o -4 5 0 97.44 131.52 3.39 o -3 5 0 4743.28 4119.05 83.19 o -2 5 0 1081.70 1035.41 17.32 o -1 5 0 60.15 51.06 2.39 o 0 5 0 1977.53 2073.07 24.96 o 1 5 0 2167.49 2261.52 22.68 o 2 5 0 424.31 298.11 9.01 o 3 5 0 241.40 211.53 5.16 o 4 5 0 690.78 650.66 15.63 o 5 5 0 3952.51 3719.07 72.14 o 6 5 0 1186.24 1009.52 20.79 o 7 5 0 254.24 268.44 16.12 o 8 5 0 20.07 31.53 7.71 o 9 5 0 171.36 190.63 13.32 o 10 5 0 677.97 721.54 23.14 o -13 6 0 19.54 32.81 3.69 o -12 6 0 29.56 17.92 4.69 o -11 6 0 1.93 4.23 3.49 o -10 6 0 8194.96 8579.18 144.04 o -9 6 0 489.37 520.43 11.56 o -8 6 0 2448.48 2510.36 31.55 o -7 6 0 150.56 162.76 6.96 o -6 6 0 1374.60 1405.56 21.24 o 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673.34 626.09 24.54 o 7 7 0 45.63 46.25 8.41 o 8 7 0 348.47 339.97 16.82 o 9 7 0 10.18 11.91 4.91 o -13 8 0 224.32 246.73 8.17 o -12 8 0 255.22 285.78 11.56 o -11 8 0 69.83 72.19 6.31 o -10 8 0 3688.32 3878.15 51.54 o -9 8 0 2534.20 2641.95 37.05 o -8 8 0 564.32 575.05 11.84 o -7 8 0 550.68 499.76 10.85 o -6 8 0 24.87 13.69 2.30 o -5 8 0 459.16 524.60 9.41 o -4 8 0 22.52 22.05 2.83 o -3 8 0 3478.03 3648.60 38.96 o -2 8 0 1335.74 1481.19 18.14 o -1 8 0 238.33 192.39 5.38 o 0 8 0 1469.58 1655.64 21.52 o 1 8 0 262.39 236.61 6.10 o 2 8 0 479.38 489.91 14.82 o 3 8 0 609.02 658.77 15.97 o 4 8 0 100.85 94.18 7.07 o 5 8 0 18.45 13.70 4.38 o 6 8 0 575.88 598.69 23.84 o 7 8 0 412.91 492.04 20.33 o 8 8 0 79.93 60.97 7.71 o -13 9 0 358.90 365.88 13.32 o -12 9 0 220.18 203.66 7.69 o -11 9 0 617.57 596.86 14.60 o -10 9 0 972.93 1055.87 23.21 o -9 9 0 369.09 342.87 9.58 o -8 9 0 163.85 156.70 6.57 o -7 9 0 30.58 29.90 3.24 o -6 9 0 1298.15 1262.22 20.06 o -5 9 0 5.78 11.53 1.94 o -4 9 0 67.40 73.72 3.65 o -3 9 0 69.56 87.61 4.05 o -2 9 0 1962.67 1754.04 21.56 o -1 9 0 130.82 95.78 4.28 o 0 9 0 36.61 40.93 3.22 o 1 9 0 67.31 96.25 5.14 o 2 9 0 5049.17 5027.65 64.21 o 3 9 0 11.79 28.85 9.46 o 4 9 0 38.90 35.09 5.38 o 5 9 0 66.79 59.99 5.88 o 6 9 0 420.26 418.44 18.93 o 7 9 0 144.20 136.66 11.21 o 8 9 0 12.73 11.91 4.20 o -12 10 0 484.01 490.88 11.28 o -11 10 0 26.94 27.82 4.72 o -10 10 0 1168.54 1239.32 26.88 o -9 10 0 68.97 69.26 5.04 o -8 10 0 82.89 90.98 5.45 o -7 10 0 313.64 311.12 14.16 o -6 10 0 41.90 41.48 3.77 o -5 10 0 295.58 247.77 6.45 o -4 10 0 19.85 28.13 4.45 o -3 10 0 3099.15 3052.83 40.95 o -2 10 0 501.56 480.33 19.73 o -1 10 0 4289.36 4101.07 69.74 o 0 10 0 6.20 10.81 2.52 o 1 10 0 740.72 713.97 17.90 o 2 10 0 1462.68 1536.31 26.55 o 3 10 0 624.49 624.81 32.95 o 4 10 0 328.16 350.74 12.57 o 5 10 0 506.03 455.13 13.77 o 6 10 0 4.30 8.41 5.61 o 7 10 0 729.45 664.10 21.74 o -12 11 0 299.07 276.23 7.57 o -11 11 0 34.55 34.54 4.37 o -10 11 0 148.64 153.87 8.53 o -9 11 0 101.69 101.97 6.80 o -8 11 0 46.30 37.57 5.18 o -7 11 0 62.78 83.40 5.25 o -6 11 0 2229.48 2339.71 33.06 o -5 11 0 2087.40 1982.24 28.58 o -4 11 0 73.61 90.41 4.66 o -3 11 0 211.68 252.13 6.80 o -2 11 0 91.53 74.06 3.87 o -1 11 0 424.73 385.91 10.27 o 0 11 0 505.28 483.73 10.39 o 1 11 0 28.61 31.47 4.09 o 2 11 0 325.68 360.11 12.96 o 3 11 0 1451.90 1586.05 33.86 o 4 11 0 273.32 313.05 26.28 o 5 11 0 219.29 175.01 10.16 o 6 11 0 557.03 600.84 20.33 o -12 12 0 129.14 111.43 8.41 o -11 12 0 61.26 73.17 7.36 o -10 12 0 303.10 341.92 14.14 o -9 12 0 758.14 714.87 16.45 o -8 12 0 9.74 10.20 4.65 o -7 12 0 5.28 16.49 3.40 o -6 12 0 82.44 74.92 6.47 o -5 12 0 732.04 807.02 15.09 o -4 12 0 29.65 39.09 3.95 o -3 12 0 261.58 268.98 8.28 o -2 12 0 5.58 12.36 3.11 o -1 12 0 644.68 653.11 12.66 o 0 12 0 561.43 632.24 12.50 o 1 12 0 82.07 65.80 6.57 o 2 12 0 292.41 263.78 11.77 o 3 12 0 7.21 11.40 4.69 o 4 12 0 48.23 40.25 4.91 o 5 12 0 322.71 317.01 9.38 o -11 13 0 462.52 442.19 13.64 o -10 13 0 593.42 546.57 16.84 o -9 13 0 25.28 35.44 5.13 o -8 13 0 794.64 829.32 15.39 o -7 13 0 544.13 616.83 15.20 o -6 13 0 1199.73 1173.33 19.73 o -5 13 0 597.75 542.27 12.17 o -4 13 0 1447.61 1610.09 25.02 o -3 13 0 9.30 15.43 3.81 o -2 13 0 1545.27 1646.65 24.53 o -1 13 0 82.60 82.29 5.03 o 0 13 0 2.25 1.71 3.05 o 1 13 0 856.61 912.41 22.46 o 2 13 0 2785.21 2766.61 72.39 o 3 13 0 790.74 821.66 19.05 o 4 13 0 494.02 497.13 12.14 o -10 14 0 27.26 22.48 4.95 o -9 14 0 491.10 572.73 14.87 o -8 14 0 36.91 49.51 6.17 o -7 14 0 8.17 15.76 5.04 o -6 14 0 30.22 29.56 4.00 o -5 14 0 24.01 30.26 4.22 o -4 14 0 2298.67 2276.14 53.83 o -3 14 0 8.92 15.44 3.99 o -2 14 0 308.46 392.36 9.62 o -1 14 0 2403.02 2328.98 44.42 o 0 14 0 1791.78 1978.77 73.36 o 1 14 0 64.14 63.19 6.06 o 2 14 0 3.37 1.70 3.36 o 3 14 0 8.24 7.64 2.69 o -9 15 0 33.21 28.71 4.95 o -8 15 0 83.87 69.55 5.61 o -7 15 0 867.77 928.25 19.12 o -6 15 0 375.35 317.45 22.82 o -5 15 0 466.40 442.77 22.09 o -4 15 0 782.62 816.36 25.95 o -3 15 0 65.02 94.32 7.93 o -2 15 0 771.82 799.50 16.29 o -1 15 0 307.59 310.80 9.13 o 0 15 0 56.32 48.35 5.05 o 1 15 0 363.80 379.61 10.87 o -8 16 0 202.13 195.55 11.21 o -7 16 0 13.27 4.74 4.25 o -6 16 0 229.22 318.71 9.86 o -5 16 0 854.46 917.21 28.41 o -4 16 0 96.14 79.46 8.41 o -3 16 0 81.01 73.25 6.44 o -2 16 0 2.28 5.93 3.36 o -1 16 0 185.25 179.23 7.38 o 0 -16 1 186.44 169.77 6.89 o 1 -16 1 0.07 0.65 3.19 o 2 -16 1 7.24 11.29 4.19 o 3 -16 1 114.78 138.16 8.76 o 4 -16 1 9.99 9.81 4.95 o 5 -16 1 138.87 139.02 9.16 o 6 -16 1 73.86 103.29 7.38 o 7 -16 1 76.85 50.17 5.45 o 8 -16 1 124.67 125.45 9.11 o -2 -15 1 18.88 15.67 5.96 o -1 -15 1 87.97 101.99 6.38 o 0 -15 1 66.70 45.88 5.38 o 1 -15 1 158.31 197.95 7.91 o 2 -15 1 263.53 315.00 9.77 o 3 -15 1 66.13 70.64 7.43 o 4 -15 1 182.13 199.50 11.14 o 5 -15 1 244.09 250.01 11.64 o 6 -15 1 451.24 461.92 22.43 o 7 -15 1 50.20 42.47 5.18 o 8 -15 1 73.26 74.44 5.65 o 9 -15 1 30.15 22.02 9.11 o -3 -14 1 1.41 -2.69 2.69 o -2 -14 1 393.96 393.69 15.42 o 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7.71 o -3 -10 1 461.97 444.68 14.65 o -2 -10 1 268.76 342.84 9.92 o -1 -10 1 1775.32 1726.49 25.86 o 0 -10 1 486.29 516.33 9.45 o 1 -10 1 306.56 295.88 8.82 o 2 -10 1 3115.32 2878.79 45.37 o 3 -10 1 82.69 66.31 4.17 o 4 -10 1 661.16 618.85 11.94 o 5 -10 1 56.99 58.58 4.18 o 6 -10 1 193.70 202.77 6.15 o 7 -10 1 609.30 612.99 12.23 o 8 -10 1 53.29 46.78 5.03 o 9 -10 1 194.42 173.17 9.17 o 10 -10 1 4.25 2.85 3.28 o 11 -10 1 66.14 69.81 5.90 o 12 -10 1 31.94 35.16 3.75 o -8 -9 1 560.44 625.40 20.33 o -7 -9 1 73.14 46.25 7.01 o -6 -9 1 508.80 544.67 22.43 o -5 -9 1 163.33 196.75 10.51 o -4 -9 1 1145.79 1079.73 24.96 o -3 -9 1 1616.58 1668.74 28.29 o -2 -9 1 198.69 212.27 6.85 o -1 -9 1 133.06 111.66 5.00 o 0 -9 1 386.35 402.31 8.23 o 1 -9 1 1172.41 1287.59 20.11 o 2 -9 1 113.73 134.21 4.26 o 3 -9 1 2685.07 2579.54 29.54 o 4 -9 1 3485.34 3350.65 39.95 o 5 -9 1 208.21 211.28 4.93 o 6 -9 1 1909.19 2034.10 26.17 o 7 -9 1 165.69 146.08 6.31 o 8 -9 1 844.92 857.09 15.47 o 9 -9 1 1276.62 1277.24 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