#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012273.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_2012273_Fobs loop_ _publ_author_name 'Gzella, Andrzej' 'Wrzeciono, Urszula' _publ_section_title ; Azole. 47. \"Uber 3-Thiomorpholino- und 3-(4-Methylpiperazino)-5-nitroindazole ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1189 _journal_page_last 1191 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.166 _cell_angle_gamma 90.000 _cell_length_a 4.3897 _cell_length_b 10.4102 _cell_length_c 25.8290 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8201 _[local]_cod_data_source_file jz1467IIasup2.hkl _[local]_cod_data_source_block IIa #BEGIN Tags that were not found in dictionaries: _shelx_title 'JZ1467; Azole.47..., comp.(IIa), Gzella & Wrzeciono' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.48 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 828.03 776.89 10.79 o 2 0 0 3388.96 3273.34 32.37 o 3 0 0 6.05 4.90 6.87 o 4 0 0 270.59 246.21 5.89 o 1 1 0 8189.41 7996.49 35.31 o 2 1 0 13.49 14.71 1.96 o 3 1 0 845.91 885.77 20.60 o 4 1 0 3.80 8.83 2.94 o 0 2 0 1117.46 1249.70 10.79 o 1 2 0 4081.46 4235.63 29.43 o 2 2 0 126.38 108.88 2.94 o 3 2 0 425.88 426.70 9.81 o 4 2 0 148.28 158.91 4.90 o 1 3 0 3169.31 3269.42 28.45 o 2 3 0 40.11 42.18 1.96 o 3 3 0 156.75 151.06 3.92 o 4 3 0 16.19 13.73 2.94 o 5 3 0 0.35 6.87 8.83 o 0 4 0 1570.31 1781.36 17.66 o 1 4 0 426.25 474.77 11.77 o 2 4 0 12.87 14.71 1.96 o 3 4 0 312.37 315.86 7.85 o 4 4 0 134.51 140.27 3.92 o 5 4 0 4.60 25.50 2.94 o 1 5 0 498.71 513.02 12.75 o 2 5 0 402.81 392.37 9.81 o 3 5 0 302.22 308.99 7.85 o 4 5 0 37.53 50.03 2.94 o 0 6 0 503.48 517.93 11.77 o 1 6 0 271.45 257.00 5.89 o 2 6 0 95.22 87.30 2.94 o 3 6 0 518.90 510.08 13.73 o 4 6 0 30.56 28.45 1.96 o 1 7 0 174.15 137.33 3.92 o 2 7 0 340.93 344.30 8.83 o 3 7 0 2.23 0.00 1.96 o 4 7 0 73.70 72.59 2.94 o 0 8 0 434.70 425.72 10.79 o 1 8 0 37.34 41.20 1.96 o 2 8 0 233.15 224.63 5.89 o 3 8 0 28.90 30.41 1.96 o 4 8 0 32.80 31.39 1.96 o 1 9 0 71.31 58.86 1.96 o 2 9 0 74.20 69.65 1.96 o 3 9 0 113.46 114.77 2.94 o 0 10 0 11.46 11.77 0.98 o 1 10 0 12.24 11.77 0.98 o 2 10 0 31.96 36.29 1.96 o 3 10 0 118.05 115.75 2.94 o 1 11 0 0.30 -3.92 3.92 o 2 11 0 0.27 0.98 2.94 o 0 12 0 7.85 7.85 0.98 o 1 12 0 0.17 1.96 2.94 o -4 1 1 70.79 54.93 2.94 o -3 1 1 437.45 419.84 9.81 o -2 1 1 4236.66 4370.99 39.24 o -1 1 1 703.43 655.26 10.79 o 0 1 1 612.24 603.76 3.47 o 1 1 1 19455.03 18114.71 160.87 o 2 1 1 2.02 3.92 5.89 o 3 1 1 118.70 129.48 3.92 o 4 1 1 0.30 1.96 2.94 o -4 2 1 0.63 2.94 8.83 o -3 2 1 214.97 194.22 4.90 o -2 2 1 969.00 1059.40 20.60 o -1 2 1 5851.55 6005.21 34.33 o 0 2 1 4689.23 4875.07 14.21 o 1 2 1 466.16 467.90 10.79 o 2 2 1 262.20 291.33 6.87 o 3 2 1 5.09 8.83 1.96 o 4 2 1 56.68 55.91 3.92 o -4 3 1 33.64 48.07 2.94 o -3 3 1 209.92 230.52 5.89 o -2 3 1 2593.27 2668.11 34.33 o -1 3 1 1482.96 1492.97 19.62 o 0 3 1 39.47 51.01 0.69 o 1 3 1 88.25 71.61 1.96 o 2 3 1 27.38 12.75 1.96 o 3 3 1 345.48 321.74 7.85 o 4 3 1 197.59 211.88 5.89 o 5 3 1 73.44 70.63 2.94 o -5 4 1 36.59 35.31 2.94 o -4 4 1 8.96 3.92 2.94 o -3 4 1 18.05 23.54 1.96 o -2 4 1 2721.62 2654.38 36.29 o -1 4 1 120.22 106.92 2.94 o 0 4 1 1087.49 1182.55 17.17 o 1 4 1 891.61 897.54 17.66 o 2 4 1 1572.87 1560.65 27.47 o 3 4 1 603.00 586.59 13.73 o 4 4 1 267.68 268.77 6.87 o 5 4 1 6.46 0.98 7.85 o -4 5 1 75.66 77.49 3.92 o -3 5 1 2.72 -5.89 6.87 o -2 5 1 2.87 3.92 1.96 o -1 5 1 1823.00 1833.35 26.48 o 0 5 1 873.61 922.15 9.71 o 1 5 1 2333.07 2342.45 29.43 o 2 5 1 43.45 37.28 1.96 o 3 5 1 105.60 109.86 2.94 o 4 5 1 0.77 -6.87 7.85 o -4 6 1 0.40 -1.96 5.89 o -3 6 1 176.30 163.81 3.92 o -2 6 1 1.01 -4.90 5.89 o -1 6 1 18.82 24.52 1.96 o 0 6 1 283.34 277.60 4.86 o 1 6 1 0.12 -0.98 3.92 o 2 6 1 2.67 -3.92 4.90 o 3 6 1 70.47 64.74 2.94 o 4 6 1 4.73 5.89 1.96 o -4 7 1 22.40 22.56 1.96 o -3 7 1 8.66 7.85 1.96 o -2 7 1 276.21 262.89 6.87 o -1 7 1 100.55 98.09 1.96 o 0 7 1 96.86 102.27 3.43 o 1 7 1 42.20 40.22 1.96 o 2 7 1 50.79 54.93 1.96 o 3 7 1 46.32 38.26 1.96 o 4 7 1 3.22 1.96 1.96 o -4 8 1 4.13 3.92 0.98 o -3 8 1 32.74 31.39 1.96 o -2 8 1 147.18 152.04 3.92 o -1 8 1 4.32 3.92 0.98 o 0 8 1 1.09 2.21 0.93 o 1 8 1 5.01 4.90 0.98 o 2 8 1 81.38 76.51 2.94 o 3 8 1 0.04 1.96 1.96 o 4 8 1 6.74 5.89 0.98 o -3 9 1 6.85 8.83 0.98 o -2 9 1 0.94 3.92 4.90 o -1 9 1 77.70 73.57 1.96 o 0 9 1 4.09 5.89 0.69 o 1 9 1 335.90 282.51 6.87 o 2 9 1 13.04 18.64 1.96 o 3 9 1 15.23 15.69 1.96 o -3 10 1 8.78 11.77 0.98 o -2 10 1 145.78 148.12 3.92 o -1 10 1 11.17 9.81 0.98 o 0 10 1 5.18 5.67 0.98 o 1 10 1 270.35 258.96 6.87 o 2 10 1 0.86 2.94 3.92 o 3 10 1 72.61 62.78 1.96 o -2 11 1 20.65 22.56 0.98 o -1 11 1 24.15 26.48 0.98 o 0 11 1 49.21 73.11 1.47 o 1 11 1 14.36 12.75 0.98 o 2 11 1 30.75 29.43 0.98 o -1 12 1 1.56 0.98 2.94 o 0 12 1 19.89 35.31 0.69 o 1 12 1 19.17 24.52 0.98 o -4 0 2 17.94 7.85 10.79 o -3 0 2 61.62 56.89 2.94 o -2 0 2 513.86 502.23 11.77 o -1 0 2 4201.69 4511.27 21.58 o 0 0 2 386.02 334.49 2.77 o 1 0 2 10811.49 9236.38 36.29 o 2 0 2 1271.80 1310.51 21.58 o 3 0 2 659.07 673.89 17.66 o 4 0 2 12.31 15.69 2.94 o -4 1 2 306.15 309.97 7.85 o -3 1 2 26.70 24.52 1.96 o -2 1 2 9.30 14.71 1.96 o -1 1 2 3388.60 3251.76 21.58 o 0 1 2 2095.10 2100.98 32.86 o 1 1 2 2292.37 2193.34 19.62 o 2 1 2 14.35 8.83 1.96 o 3 1 2 231.77 221.69 5.89 o 4 1 2 51.25 53.95 2.94 o -4 2 2 97.92 105.94 3.92 o -3 2 2 39.30 45.12 2.94 o -2 2 2 1450.75 1603.81 24.52 o -1 2 2 10813.61 10205.53 44.14 o 0 2 2 285.33 315.46 5.40 o 1 2 2 43.58 45.12 1.96 o 2 2 2 1567.78 1591.06 25.50 o 3 2 2 149.81 131.44 2.94 o 4 2 2 0.40 0.00 8.83 o -4 3 2 1.28 -3.92 9.81 o -3 3 2 1.70 0.98 1.96 o -2 3 2 0.27 2.94 4.90 o -1 3 2 1628.33 1677.38 21.58 o 0 3 2 1879.82 1915.49 21.09 o 1 3 2 31.27 42.18 1.96 o 2 3 2 36.56 35.31 1.96 o 3 3 2 20.08 13.73 1.96 o 4 3 2 0.28 -7.85 9.81 o 5 3 2 0.12 19.62 2.94 o -5 4 2 3.50 4.90 1.96 o -4 4 2 103.68 110.84 3.92 o -3 4 2 37.28 40.22 2.94 o -2 4 2 67.60 65.72 1.96 o -1 4 2 1417.34 1494.93 22.56 o 0 4 2 1174.30 1365.28 24.52 o 1 4 2 4.48 7.85 0.98 o 2 4 2 458.29 485.56 12.75 o 3 4 2 204.33 196.18 4.90 o 4 4 2 2.32 -2.94 9.81 o 5 4 2 20.52 22.56 1.96 o -4 5 2 4.80 0.98 2.94 o -3 5 2 84.63 95.15 2.94 o -2 5 2 23.75 19.62 1.96 o -1 5 2 395.89 349.21 8.83 o 0 5 2 188.26 172.22 3.43 o 1 5 2 319.64 336.46 8.83 o 2 5 2 698.44 748.44 18.64 o 3 5 2 291.10 293.30 7.85 o 4 5 2 38.27 37.28 2.94 o -4 6 2 10.32 4.90 6.87 o -3 6 2 159.08 154.99 3.92 o -2 6 2 125.54 127.52 2.94 o -1 6 2 21.51 24.52 0.98 o 0 6 2 84.56 75.65 2.94 o 1 6 2 496.88 532.64 13.73 o 2 6 2 861.47 864.19 21.58 o 3 6 2 16.47 21.58 1.96 o 4 6 2 15.02 12.75 1.96 o -4 7 2 51.10 52.97 1.96 o -3 7 2 0.78 4.90 6.87 o -2 7 2 246.45 232.48 5.89 o -1 7 2 457.22 382.56 8.83 o 0 7 2 20.65 20.60 0.69 o 1 7 2 204.51 170.68 4.90 o 2 7 2 123.68 118.69 2.94 o 3 7 2 26.03 19.62 1.96 o 4 7 2 2.76 3.92 4.90 o -4 8 2 2.25 0.00 4.90 o -3 8 2 40.91 38.26 1.96 o -2 8 2 606.29 643.49 15.69 o -1 8 2 22.65 22.56 1.96 o 0 8 2 176.25 163.75 8.34 o 1 8 2 669.36 590.52 15.69 o 2 8 2 698.90 707.25 17.66 o 3 8 2 65.17 73.57 1.96 o 4 8 2 124.45 114.77 2.94 o -3 9 2 106.02 96.13 2.94 o -2 9 2 3.11 -4.90 5.89 o -1 9 2 361.53 309.97 7.85 o 0 9 2 4.27 2.94 0.95 o 1 9 2 113.15 100.05 2.94 o 2 9 2 186.74 193.24 4.90 o 3 9 2 96.68 97.11 1.96 o -3 10 2 5.34 3.92 0.98 o -2 10 2 54.04 51.99 1.96 o -1 10 2 48.45 44.14 1.96 o 0 10 2 11.31 13.80 0.98 o 1 10 2 63.19 59.84 1.96 o 2 10 2 0.33 1.96 3.92 o 3 10 2 9.72 6.87 0.98 o -2 11 2 11.91 12.75 0.98 o -1 11 2 12.10 11.77 0.98 o 0 11 2 15.66 18.16 0.69 o 1 11 2 38.00 40.22 1.96 o 2 11 2 2.59 2.94 3.92 o -1 12 2 0.87 1.96 2.94 o 0 12 2 0.45 -0.74 0.93 o 1 12 2 1.88 1.96 2.94 o -4 1 3 1.71 -0.98 10.79 o -3 1 3 216.70 265.83 6.87 o -2 1 3 0.47 -3.92 5.89 o -1 1 3 6169.09 6188.65 31.39 o 0 1 3 185.41 183.21 11.77 o 1 1 3 1561.00 1412.53 15.69 o 2 1 3 900.58 933.84 18.64 o 3 1 3 65.61 80.44 2.94 o 4 1 3 14.30 3.92 8.83 o -4 2 3 6.36 1.96 8.83 o -3 2 3 121.78 118.69 2.94 o -2 2 3 1.58 0.00 5.89 o -1 2 3 6016.41 5761.94 33.35 o 0 2 3 978.13 1110.48 8.83 o 1 2 3 1396.72 1267.35 15.69 o 2 2 3 51.52 69.65 1.96 o 3 2 3 165.76 167.74 3.92 o -4 3 3 5.65 -6.87 9.81 o -3 3 3 344.23 363.92 8.83 o -2 3 3 189.56 179.51 4.90 o -1 3 3 737.70 729.81 14.71 o 0 3 3 249.13 278.34 8.34 o 1 3 3 20.21 35.31 1.96 o 2 3 3 64.95 65.72 1.96 o 3 3 3 3.67 2.94 6.87 o 4 3 3 322.03 328.61 8.83 o 5 3 3 0.93 0.00 8.83 o -5 4 3 0.16 4.90 7.85 o -4 4 3 306.57 309.97 6.87 o -3 4 3 84.72 85.34 2.94 o -2 4 3 44.05 71.61 1.96 o -1 4 3 18.71 33.35 1.96 o 0 4 3 849.03 893.78 24.03 o 1 4 3 2.73 0.98 0.98 o 2 4 3 254.80 226.59 4.90 o 3 4 3 359.66 346.27 8.83 o 4 4 3 74.91 86.32 3.92 o 5 4 3 42.92 31.39 2.94 o -4 5 3 1.89 5.89 7.85 o -3 5 3 464.87 453.19 11.77 o -2 5 3 32.70 30.41 1.96 o -1 5 3 667.84 654.28 15.69 o 0 5 3 1257.63 1320.85 11.79 o 1 5 3 750.07 714.11 16.68 o 2 5 3 91.81 95.15 2.94 o 3 5 3 210.11 205.99 4.90 o 4 5 3 18.25 23.54 1.96 o -4 6 3 20.82 19.62 1.96 o -3 6 3 350.14 355.09 8.83 o -2 6 3 165.49 162.83 3.92 o -1 6 3 0.03 0.00 0.98 o 0 6 3 2032.99 2126.62 66.21 o 1 6 3 39.13 45.12 1.96 o 2 6 3 786.60 817.11 19.62 o 3 6 3 58.03 56.89 2.94 o 4 6 3 24.22 21.58 1.96 o -4 7 3 10.63 10.79 1.96 o -3 7 3 277.80 290.35 6.87 o -2 7 3 94.10 103.00 2.94 o -1 7 3 135.49 117.71 2.94 o 0 7 3 128.01 143.79 3.43 o 1 7 3 638.83 578.74 14.71 o 2 7 3 198.61 177.55 3.92 o 3 7 3 15.64 17.66 1.96 o 4 7 3 34.14 33.35 1.96 o -4 8 3 15.12 14.71 1.96 o -3 8 3 24.69 20.60 1.96 o -2 8 3 119.36 127.52 2.94 o -1 8 3 12.07 13.73 0.98 o 0 8 3 3.41 1.96 0.95 o 1 8 3 145.98 141.25 3.92 o 2 8 3 12.12 4.90 5.89 o 3 8 3 0.14 -0.98 4.90 o 4 8 3 30.45 30.41 1.96 o -3 9 3 55.74 53.95 1.96 o -2 9 3 0.04 -1.96 5.89 o -1 9 3 18.13 15.69 1.96 o 0 9 3 3.78 -2.35 2.35 o 1 9 3 46.96 39.24 1.96 o 2 9 3 210.73 206.97 4.90 o 3 9 3 14.00 15.69 0.98 o -3 10 3 13.92 12.75 0.98 o -2 10 3 58.15 56.89 1.96 o -1 10 3 0.27 -0.98 0.98 o 0 10 3 78.44 98.09 1.39 o 1 10 3 14.18 7.85 0.98 o 2 10 3 8.66 8.83 0.98 o 3 10 3 12.93 13.73 0.98 o -2 11 3 54.92 58.86 1.96 o -1 11 3 69.81 68.66 1.96 o 0 11 3 46.87 64.34 2.45 o 1 11 3 25.28 28.45 0.98 o 2 11 3 18.52 20.60 0.98 o -1 12 3 2.85 1.96 2.94 o 0 12 3 107.37 182.32 5.89 o 1 12 3 56.80 63.76 1.96 o -4 0 4 6.64 3.92 9.81 o -3 0 4 438.66 430.63 9.81 o -2 0 4 817.93 627.79 13.73 o -1 0 4 7624.06 8037.69 30.41 o 0 0 4 170.78 184.92 3.47 o 1 0 4 33.08 31.39 0.98 o 2 0 4 2279.30 2282.61 28.45 o 3 0 4 1718.26 1847.08 36.29 o 4 0 4 321.02 354.11 8.83 o -4 1 4 11.17 1.96 10.79 o -3 1 4 58.36 67.68 2.94 o -2 1 4 53.72 52.97 1.96 o -1 1 4 2301.54 2296.34 19.62 o 0 1 4 8876.02 9254.46 680.76 o 1 1 4 1849.73 1748.01 17.66 o 2 1 4 1115.27 1162.39 21.58 o 3 1 4 6.50 2.94 6.87 o 4 1 4 131.23 153.02 4.90 o -4 2 4 15.67 12.75 2.94 o -3 2 4 3.05 6.87 1.96 o -2 2 4 113.45 113.79 2.94 o -1 2 4 24.76 27.47 0.98 o 0 2 4 2906.59 3274.46 21.58 o 1 2 4 2122.05 1931.44 19.62 o 2 2 4 912.51 1019.18 21.58 o 3 2 4 153.36 167.74 3.92 o 4 2 4 5.55 -0.98 9.81 o -4 3 4 191.60 202.07 5.89 o -3 3 4 128.66 131.44 3.92 o -2 3 4 819.25 877.93 20.60 o -1 3 4 102.60 104.96 2.94 o 0 3 4 752.76 871.85 16.19 o 1 3 4 29.20 40.22 1.96 o 2 3 4 16.14 12.75 1.96 o 3 3 4 173.53 176.57 4.90 o 4 3 4 108.44 112.81 3.92 o 5 3 4 50.64 45.12 2.94 o -5 4 4 3.24 0.00 7.85 o -4 4 4 8.34 2.94 2.94 o -3 4 4 258.91 248.17 5.89 o -2 4 4 707.60 750.41 19.62 o -1 4 4 266.81 285.45 6.87 o 0 4 4 222.40 257.10 4.90 o 1 4 4 172.68 181.47 3.92 o 2 4 4 159.25 155.97 3.92 o 3 4 4 92.88 109.86 2.94 o 4 4 4 73.33 65.72 2.94 o 5 4 4 1.74 -7.85 7.85 o -4 5 4 134.87 128.50 3.92 o -3 5 4 190.29 195.20 4.90 o -2 5 4 0.60 3.92 4.90 o -1 5 4 545.78 514.98 12.75 o 0 5 4 288.73 325.71 5.55 o 1 5 4 182.83 205.99 4.90 o 2 5 4 0.23 -4.90 4.90 o 3 5 4 109.85 119.67 2.94 o 4 5 4 129.39 122.62 3.92 o -4 6 4 0.81 3.92 6.87 o -3 6 4 33.15 32.37 2.94 o -2 6 4 2.06 1.96 1.96 o -1 6 4 231.93 200.11 4.90 o 0 6 4 449.90 443.33 30.90 o 1 6 4 6.38 10.79 0.98 o 2 6 4 4.67 0.98 5.89 o 3 6 4 24.56 28.45 1.96 o 4 6 4 4.62 4.90 6.87 o -4 7 4 45.10 43.16 1.96 o -3 7 4 413.83 411.01 10.79 o -2 7 4 112.18 106.92 2.94 o -1 7 4 114.43 96.13 1.96 o 0 7 4 2.34 1.96 2.08 o 1 7 4 655.89 597.38 15.69 o 2 7 4 45.60 46.10 1.96 o 3 7 4 26.83 26.48 1.96 o 4 7 4 1.59 -4.90 4.90 o -4 8 4 33.33 33.35 1.96 o -3 8 4 32.77 33.35 1.96 o -2 8 4 772.26 854.38 20.60 o -1 8 4 58.11 52.97 1.96 o 0 8 4 154.35 162.47 4.41 o 1 8 4 145.69 149.10 3.92 o 2 8 4 1.81 0.00 4.90 o 3 8 4 206.14 197.17 4.90 o 4 8 4 2.78 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