#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204363.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_2204363_Fobs loop_ _publ_author_name 'Zhang, Fan' 'Wagner, Matthias' 'Bats, Jan W.' _publ_section_title ; High-temperature phase of 5-tert-butylpyrazole ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1804 _journal_page_last o1806 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.879 _cell_angle_gamma 90.000 _cell_length_a 22.1046 _cell_length_b 10.7547 _cell_length_c 17.0743 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7113 _[local]_cod_data_source_file lh6270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m0 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 18455.59 17682.50 368.88 o 4 0 0 18674.33 17025.84 260.31 o 6 0 0 5181.22 5108.06 75.57 o 8 0 0 72.17 70.05 10.95 o 10 0 0 1041.56 1034.16 69.31 o 12 0 0 2689.03 2518.01 52.91 o 14 0 0 17.28 7.77 18.21 o 16 0 0 53.07 54.67 24.13 o 18 0 0 341.06 458.73 45.53 o 20 0 0 42.27 37.24 40.52 o 22 0 0 0.72 49.28 48.16 o 1 1 0 3658.31 3031.30 39.19 o 3 1 0 399.60 408.61 6.37 o 5 1 0 12709.68 11086.47 110.82 o 7 1 0 77.08 69.02 6.91 o 9 1 0 2259.17 2119.76 27.11 o 11 1 0 572.07 570.32 22.28 o 13 1 0 416.84 413.88 18.92 o 15 1 0 11.95 32.17 16.17 o 17 1 0 68.57 31.68 21.30 o 19 1 0 15.90 3.89 22.74 o 21 1 0 36.44 89.13 30.85 o 23 1 0 3.13 81.51 51.95 o 0 2 0 647.23 642.37 10.76 o 2 2 0 16135.49 14605.49 144.00 o 4 2 0 22892.93 21967.69 216.46 o 6 2 0 2604.39 2560.35 29.38 o 8 2 0 222.82 264.38 10.12 o 10 2 0 5.43 -7.49 7.49 o 12 2 0 274.69 270.92 16.83 o 14 2 0 456.83 464.68 21.24 o 16 2 0 143.73 129.39 18.60 o 18 2 0 21.63 0.36 21.22 o 20 2 0 3.62 19.76 25.63 o 22 2 0 1.14 41.19 36.27 o 1 3 0 93.42 85.90 4.58 o 3 3 0 1983.07 1686.51 20.21 o 5 3 0 4819.55 4675.83 60.92 o 7 3 0 4523.94 4345.45 53.46 o 9 3 0 535.58 454.88 13.55 o 11 3 0 1045.29 977.97 21.19 o 13 3 0 857.18 811.61 23.44 o 15 3 0 43.11 42.17 16.66 o 17 3 0 85.21 81.33 22.81 o 19 3 0 3.39 -5.24 22.11 o 21 3 0 49.10 17.85 30.35 o 23 3 0 0.30 21.41 100.48 o 0 4 0 30.75 52.74 8.61 o 2 4 0 140.86 158.79 6.86 o 4 4 0 50.04 80.98 6.93 o 6 4 0 76.52 91.77 9.26 o 8 4 0 12.85 16.63 9.16 o 10 4 0 48.70 30.60 9.94 o 12 4 0 295.10 289.16 26.01 o 14 4 0 29.11 12.20 14.78 o 16 4 0 67.52 61.79 20.69 o 18 4 0 12.75 39.40 22.82 o 20 4 0 127.37 113.94 33.20 o 22 4 0 5.00 -39.21 39.21 o 1 5 0 573.11 661.78 17.10 o 3 5 0 2541.72 2488.35 29.45 o 5 5 0 1376.93 1313.67 18.73 o 7 5 0 453.02 467.68 13.95 o 9 5 0 0.52 -9.24 9.24 o 11 5 0 1241.46 1214.97 24.02 o 13 5 0 726.68 691.30 23.93 o 15 5 0 36.68 29.67 21.50 o 17 5 0 36.01 52.77 25.18 o 19 5 0 1.63 -0.65 28.05 o 21 5 0 19.27 48.56 43.48 o 0 6 0 350.37 359.25 16.13 o 2 6 0 94.75 68.68 6.91 o 4 6 0 189.97 183.13 10.60 o 6 6 0 984.94 997.79 21.06 o 8 6 0 113.22 87.39 13.21 o 10 6 0 311.59 287.10 17.30 o 12 6 0 46.35 44.81 16.96 o 14 6 0 0.01 -10.14 18.91 o 16 6 0 187.41 214.46 29.08 o 18 6 0 12.74 1.40 27.94 o 20 6 0 0.18 8.09 35.80 o 22 6 0 44.49 167.90 77.36 o 1 7 0 0.08 6.66 10.54 o 3 7 0 442.01 486.44 15.26 o 5 7 0 6.11 5.87 10.99 o 7 7 0 88.21 102.06 14.79 o 9 7 0 101.43 80.72 14.13 o 11 7 0 21.85 21.66 15.00 o 13 7 0 1.24 -19.82 19.82 o 15 7 0 180.66 276.76 31.18 o 17 7 0 2.04 -24.17 24.17 o 19 7 0 52.62 37.32 36.14 o 21 7 0 2.96 -82.55 82.55 o 0 8 0 243.70 244.44 25.53 o 2 8 0 202.73 253.85 17.69 o 4 8 0 2.54 -11.08 14.04 o 6 8 0 918.50 790.28 20.86 o 8 8 0 240.64 212.96 15.62 o 10 8 0 33.83 22.35 15.62 o 12 8 0 2.52 -14.74 17.32 o 14 8 0 4.54 2.41 26.37 o 16 8 0 65.59 55.56 37.03 o 18 8 0 4.08 2.55 39.89 o 20 8 0 5.17 -56.46 56.46 o 1 9 0 3.51 8.20 14.51 o 3 9 0 153.74 132.55 18.18 o 5 9 0 56.43 91.31 20.30 o 7 9 0 3.45 14.99 21.04 o 9 9 0 104.85 124.04 23.56 o 11 9 0 49.19 40.16 45.27 o 13 9 0 68.33 66.36 28.21 o 15 9 0 38.44 55.72 35.20 o 17 9 0 1.14 91.78 66.78 o 19 9 0 27.08 23.19 73.97 o 0 10 0 225.46 315.84 42.36 o 2 10 0 64.39 17.20 21.63 o 4 10 0 44.25 21.68 26.56 o 6 10 0 2.68 0.94 20.54 o 8 10 0 616.17 647.85 32.74 o 10 10 0 259.82 243.98 30.03 o 12 10 0 106.72 142.76 36.09 o 14 10 0 56.08 48.72 49.25 o 16 10 0 0.82 -12.93 56.27 o 18 10 0 8.73 0.39 84.64 o 1 11 0 30.74 45.11 27.17 o 3 11 0 7.83 -18.97 24.33 o 5 11 0 684.89 669.96 41.38 o 7 11 0 116.51 103.94 34.92 o 9 11 0 39.17 56.77 33.67 o 11 11 0 6.24 3.39 49.34 o 13 11 0 1.47 -67.09 67.09 o 15 11 0 2.54 -63.38 101.56 o 0 12 0 60.71 -4.14 73.16 o 2 12 0 57.42 44.22 36.60 o 4 12 0 20.03 49.40 41.03 o 6 12 0 23.32 39.10 36.49 o 8 12 0 2.58 67.03 55.32 o 10 12 0 4.59 95.94 57.76 o 12 12 0 0.16 -4.48 91.75 o 14 12 0 5.91 217.35 133.64 o 1 13 0 6.13 12.30 36.11 o 3 13 0 0.75 61.37 72.78 o 5 13 0 4.14 -30.22 38.24 o 7 13 0 25.92 9.57 92.77 o 9 13 0 14.16 80.65 67.31 o 11 13 0 15.33 32.23 110.68 o 0 14 0 5.05 -65.00 65.00 o 2 14 0 3.12 41.37 51.55 o 4 14 0 0.66 130.12 59.22 o 6 14 0 4.80 21.33 70.10 o 8 14 0 1.33 29.53 94.68 o -23 1 1 12.44 4.40 33.81 o -21 1 1 6.07 4.70 25.33 o -19 1 1 16.31 47.01 22.29 o -17 1 1 74.29 70.74 19.61 o -15 1 1 232.11 278.59 19.11 o -13 1 1 112.93 133.27 14.41 o -11 1 1 73.58 43.30 9.89 o -9 1 1 1928.76 2066.55 27.61 o -7 1 1 26.83 40.45 11.10 o -5 1 1 2321.32 2247.37 41.85 o -3 1 1 5101.23 4314.71 45.73 o -1 1 1 1107.77 989.74 23.56 o 1 1 1 33287.27 32107.65 523.50 o 3 1 1 11050.26 9897.49 94.62 o 5 1 1 1348.37 1286.32 17.09 o 7 1 1 8694.74 8477.77 87.42 o 9 1 1 2441.36 2724.65 33.70 o 11 1 1 1285.07 1303.98 25.83 o 13 1 1 278.55 280.68 18.00 o 15 1 1 0.53 -17.08 17.08 o 17 1 1 9.01 6.70 20.60 o 19 1 1 50.25 78.93 27.13 o 21 1 1 9.42 30.34 41.76 o -24 2 1 11.45 -54.49 90.51 o -22 2 1 202.97 231.46 36.24 o -20 2 1 184.28 202.35 27.06 o -18 2 1 13.08 21.36 18.64 o -16 2 1 680.92 692.35 24.78 o -14 2 1 10.48 5.57 12.48 o -12 2 1 505.23 591.30 18.34 o -10 2 1 811.79 894.11 17.16 o -8 2 1 1486.12 1585.67 21.05 o -6 2 1 1192.53 1012.61 14.55 o -4 2 1 275.47 276.16 8.13 o -2 2 1 10445.30 9084.39 90.73 o 0 2 1 31203.29 29087.17 335.13 o 2 2 1 9905.87 8967.45 86.22 o 4 2 1 2707.20 2407.05 27.36 o 6 2 1 443.06 461.77 11.08 o 8 2 1 110.20 137.40 9.84 o 10 2 1 1522.87 1474.04 23.27 o 12 2 1 241.20 241.31 16.79 o 14 2 1 4.42 10.59 16.08 o 16 2 1 214.11 244.99 24.22 o 18 2 1 140.92 167.12 27.40 o 20 2 1 29.09 68.42 29.53 o 22 2 1 79.25 146.66 50.94 o -23 3 1 0.88 20.42 37.94 o -21 3 1 47.26 24.93 29.16 o -19 3 1 87.63 42.52 22.15 o -17 3 1 681.47 635.03 27.03 o -15 3 1 49.54 72.33 16.64 o -13 3 1 72.52 54.30 14.01 o -11 3 1 410.29 371.86 13.82 o -9 3 1 197.86 177.79 10.04 o -7 3 1 1222.91 1267.69 19.53 o -5 3 1 4332.01 4160.18 44.41 o -3 3 1 2523.49 2217.41 22.53 o -1 3 1 69.80 88.15 6.10 o 1 3 1 4.49 -4.36 4.36 o 3 3 1 0.03 14.37 5.43 o 5 3 1 48.74 66.23 7.36 o 7 3 1 1289.04 1606.08 21.66 o 9 3 1 24.97 4.15 8.44 o 11 3 1 464.17 563.62 21.18 o 13 3 1 1232.15 1234.15 30.80 o 15 3 1 3.45 -15.19 15.19 o 17 3 1 158.66 160.90 25.31 o 19 3 1 41.10 24.24 25.14 o 21 3 1 8.96 -4.26 35.00 o -22 4 1 8.28 42.42 44.22 o -20 4 1 10.98 9.14 26.33 o -18 4 1 82.98 82.91 24.45 o -16 4 1 4.75 -13.30 14.85 o -14 4 1 252.92 284.66 19.17 o -12 4 1 889.13 935.12 21.83 o -10 4 1 16.40 14.93 9.05 o -8 4 1 312.56 354.29 15.49 o -6 4 1 10.12 29.23 10.11 o -4 4 1 134.74 109.60 5.55 o -2 4 1 1218.01 1156.76 16.20 o 0 4 1 1838.37 1758.38 22.89 o 2 4 1 28.38 25.46 5.76 o 4 4 1 1429.57 1296.01 17.58 o 6 4 1 2687.73 2943.63 35.00 o 8 4 1 39.08 21.56 8.52 o 10 4 1 50.93 50.48 12.66 o 12 4 1 53.69 38.48 13.90 o 14 4 1 90.47 113.66 19.85 o 16 4 1 155.79 178.40 24.15 o 18 4 1 55.03 34.86 29.23 o 20 4 1 53.93 0.83 54.32 o 22 4 1 36.51 73.66 87.58 o -23 5 1 104.55 195.67 78.54 o -21 5 1 6.00 19.83 47.85 o -19 5 1 72.27 87.48 30.15 o -17 5 1 16.89 0.82 21.66 o -15 5 1 491.09 505.45 26.18 o -13 5 1 217.22 192.42 18.07 o -11 5 1 811.57 801.41 19.65 o -9 5 1 49.04 67.41 10.38 o -7 5 1 720.29 628.29 14.65 o -5 5 1 1679.14 1783.97 19.56 o -3 5 1 1451.15 1553.57 31.29 o -1 5 1 4550.96 4612.88 49.42 o 1 5 1 1077.29 978.12 15.48 o 3 5 1 17.71 36.83 7.18 o 5 5 1 54.58 47.14 8.75 o 7 5 1 1816.21 1771.92 25.64 o 9 5 1 4.09 -9.29 9.29 o 11 5 1 75.43 58.20 13.96 o 13 5 1 1.67 -15.93 15.93 o 15 5 1 18.78 42.17 23.70 o 17 5 1 1.92 34.93 25.35 o 19 5 1 38.52 53.26 32.79 o 21 5 1 9.74 37.81 51.07 o -22 6 1 8.53 32.55 65.46 o -20 6 1 9.15 2.59 30.82 o -18 6 1 6.12 6.46 24.68 o -16 6 1 5.62 11.49 29.91 o -14 6 1 34.29 56.87 20.50 o -12 6 1 457.42 478.17 22.35 o -10 6 1 448.52 399.32 17.11 o -8 6 1 110.49 141.30 13.91 o -6 6 1 963.50 1108.58 20.15 o -4 6 1 494.80 439.18 13.59 o -2 6 1 2886.92 2956.75 41.80 o 0 6 1 3292.82 3313.27 38.89 o 2 6 1 164.56 182.35 10.10 o 4 6 1 1162.33 1158.22 19.41 o 6 6 1 724.44 737.75 16.57 o 8 6 1 181.13 167.65 13.98 o 10 6 1 167.60 172.03 18.11 o 12 6 1 6.08 4.22 25.10 o 14 6 1 24.83 44.51 24.19 o 16 6 1 0.72 -5.81 36.85 o 18 6 1 12.88 16.12 34.84 o 20 6 1 44.67 1.99 51.45 o -21 7 1 20.94 58.39 47.67 o -19 7 1 3.01 8.50 33.89 o -17 7 1 153.10 161.44 29.68 o -15 7 1 101.85 131.83 27.23 o -13 7 1 369.55 370.66 25.05 o -11 7 1 38.77 68.14 14.65 o -9 7 1 2304.76 2307.12 30.57 o -7 7 1 25.26 18.75 11.74 o -5 7 1 250.96 282.46 14.06 o -3 7 1 244.13 234.51 12.91 o -1 7 1 5.70 -9.34 9.55 o 1 7 1 1285.86 1263.87 28.57 o 3 7 1 1187.05 1294.72 20.67 o 5 7 1 390.05 445.24 17.94 o 7 7 1 102.85 90.38 13.91 o 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17.14 o 1 9 1 21.91 25.03 16.79 o 3 9 1 37.03 11.39 16.87 o 5 9 1 474.73 477.30 26.17 o 7 9 1 0.21 16.29 19.66 o 9 9 1 0.35 -12.96 22.41 o 11 9 1 442.00 570.20 40.05 o 13 9 1 41.20 53.16 37.78 o 15 9 1 71.16 22.54 37.34 o 17 9 1 1.53 -39.89 69.38 o -16 10 1 24.28 10.28 104.97 o -14 10 1 6.11 -28.80 55.26 o -12 10 1 20.42 29.94 67.89 o -10 10 1 11.66 -8.04 31.17 o -8 10 1 0.03 -9.62 22.65 o -6 10 1 98.34 96.68 42.89 o -4 10 1 370.04 407.31 40.09 o -2 10 1 344.41 385.90 29.10 o 0 10 1 387.66 457.97 31.29 o 2 10 1 181.21 208.08 24.35 o 4 10 1 50.94 66.75 20.91 o 6 10 1 254.91 237.33 26.79 o 8 10 1 198.93 231.71 29.60 o 10 10 1 2.11 5.13 28.76 o 12 10 1 3.05 -30.24 30.24 o 14 10 1 13.40 -19.61 42.75 o 16 10 1 11.48 -50.96 50.96 o -15 11 1 1.52 -76.44 76.44 o -13 11 1 44.35 96.92 73.59 o -11 11 1 9.51 -28.50 31.79 o -9 11 1 0.90 8.20 33.73 o -7 11 1 21.52 12.48 34.11 o -5 11 1 17.54 22.63 28.27 o -3 11 1 90.30 38.38 27.94 o -1 11 1 1.75 37.77 29.43 o 1 11 1 61.06 23.09 24.51 o 3 11 1 16.06 10.56 24.47 o 5 11 1 39.73 46.84 30.43 o 7 11 1 0.20 -24.92 24.92 o 9 11 1 131.27 170.18 44.58 o 11 11 1 149.65 182.26 58.24 o 13 11 1 22.87 84.25 99.94 o 15 11 1 46.59 139.83 125.06 o -14 12 1 4.86 -110.45 112.77 o -12 12 1 52.86 125.94 76.27 o -10 12 1 56.79 110.91 39.65 o -8 12 1 99.64 164.57 45.85 o -6 12 1 5.42 -6.81 32.00 o -4 12 1 60.07 100.37 34.86 o -2 12 1 4.08 -27.43 27.43 o 0 12 1 6.64 -10.90 27.59 o 2 12 1 3.77 5.01 59.71 o 4 12 1 5.07 -1.83 40.35 o 6 12 1 17.68 -19.30 45.41 o 8 12 1 20.59 -23.26 57.79 o 10 12 1 93.43 30.07 102.19 o -11 13 1 7.07 35.01 105.12 o -9 13 1 78.04 98.34 70.52 o -7 13 1 3.04 -14.59 79.59 o -5 13 1 16.12 32.44 41.53 o -3 13 1 2.75 18.24 41.21 o -1 13 1 12.66 7.03 58.66 o 1 13 1 1.62 -13.57 41.91 o 3 13 1 0.69 -2.59 37.82 o 5 13 1 26.26 44.48 54.96 o 7 13 1 8.72 29.72 77.80 o 9 13 1 0.06 -19.82 71.89 o 11 13 1 1.09 -93.22 93.22 o -10 14 1 33.74 -38.26 109.53 o -8 14 1 3.01 -79.38 79.38 o -6 14 1 11.78 150.56 81.91 o -4 14 1 0.00 -41.80 57.06 o -2 14 1 3.04 -14.76 83.36 o 0 14 1 6.45 40.40 51.55 o 2 14 1 27.13 86.12 57.45 o 4 14 1 2.22 63.03 61.41 o 6 14 1 71.64 55.04 96.08 o -24 0 2 9.20 95.24 61.03 o -22 0 2 108.17 141.59 44.68 o -20 0 2 3.04 -10.49 27.39 o -18 0 2 51.37 57.25 26.06 o -16 0 2 729.19 763.43 38.13 o -14 0 2 1782.86 1752.62 44.21 o -12 0 2 1325.53 1230.15 33.92 o -10 0 2 2625.74 2588.21 71.10 o -8 0 2 858.84 810.97 21.59 o -6 0 2 1024.81 1061.17 22.78 o -4 0 2 8730.40 8758.57 119.91 o -2 0 2 11501.17 13685.74 245.81 o 0 0 2 1478.97 1365.25 23.83 o 2 0 2 86227.01 95622.98 1318.08 o 4 0 2 17324.94 15533.78 218.65 o 6 0 2 6567.21 6348.60 132.44 o 8 0 2 2274.82 2177.60 39.97 o 10 0 2 2033.70 1903.61 39.39 o 12 0 2 91.40 79.71 21.05 o 14 0 2 286.13 344.37 36.62 o 16 0 2 208.47 262.21 44.38 o 18 0 2 67.46 7.46 34.04 o 20 0 2 0.44 -29.70 40.09 o -25 1 2 17.91 143.77 116.64 o -23 1 2 4.62 -17.25 26.82 o -21 1 2 51.58 33.29 22.82 o -19 1 2 11.62 14.21 17.98 o -17 1 2 246.79 258.23 21.45 o -15 1 2 147.05 155.77 17.28 o -13 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