#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/46/2104627.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_2104627_Fobs loop_ _publ_author_name 'Drebushchak, Tatiana N.' 'Chesalov, Yury A.' 'Boldyreva, Elena V.' _publ_section_title ; A conformational polymorphic transition in the high-temperature \e-form of chlorpropamide on cooling: a new \e'-form ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 770 _journal_page_last 781 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 26.6750 _cell_length_b 5.1438 _cell_length_c 9.0370 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file gp5033acpa200sup6.hkl _[local]_cod_data_source_block acpa200 #BEGIN Tags that were not found in dictionaries: _shelx_title acpa200 _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 3616.08 3644.03 15.05 o 4 0 0 344.18 352.97 5.78 o 6 0 0 1597.57 1488.27 13.33 o 8 0 0 783.82 830.90 11.75 o 10 0 0 238.02 199.99 8.56 o 12 0 0 2954.56 2837.63 48.62 o 14 0 0 1190.15 1209.83 24.13 o 16 0 0 615.70 669.24 14.94 o 18 0 0 1044.60 1048.73 51.17 o 20 0 0 442.97 432.74 14.69 o 22 0 0 161.76 177.33 17.62 o 24 0 0 877.01 932.14 21.97 o 26 0 0 15.27 24.32 16.66 o 28 0 0 136.98 118.18 9.24 o 30 0 0 151.87 138.21 10.55 o 1 1 0 216.05 207.95 5.63 o 2 1 0 4023.09 3838.88 19.17 o 3 1 0 47.99 64.74 4.46 o 4 1 0 22339.12 21364.71 54.10 o 5 1 0 14472.80 13676.93 41.45 o 6 1 0 317.20 285.83 7.87 o 7 1 0 5974.77 6202.98 30.60 o 8 1 0 199.61 164.09 12.14 o 9 1 0 5521.81 5559.26 31.74 o 10 1 0 583.22 540.64 17.60 o 11 1 0 763.66 789.15 13.73 o 12 1 0 94.82 91.72 6.28 o 13 1 0 104.99 91.09 6.20 o 14 1 0 811.56 830.45 33.63 o 15 1 0 419.82 419.11 11.98 o 16 1 0 74.45 59.50 11.56 o 17 1 0 670.66 685.76 20.73 o 18 1 0 711.44 731.18 16.92 o 19 1 0 307.69 320.42 20.75 o 20 1 0 178.80 180.93 11.28 o 21 1 0 250.50 242.50 19.72 o 22 1 0 474.95 460.12 27.24 o 23 1 0 0.86 -64.47 66.07 o 24 1 0 1317.01 1378.87 50.36 o 25 1 0 809.93 790.35 87.22 o 26 1 0 59.30 11.28 85.02 o 27 1 0 311.82 305.18 24.03 o 28 1 0 103.20 38.96 165.78 o 29 1 0 547.51 615.67 21.38 o 30 1 0 26.66 -26.67 51.88 o 31 1 0 41.55 43.51 11.74 o 0 2 0 1210.35 1177.58 29.61 o 1 2 0 58.52 38.02 4.39 o 2 2 0 889.45 789.72 19.14 o 3 2 0 2666.65 2738.89 28.20 o 4 2 0 968.98 887.63 29.41 o 5 2 0 897.52 925.23 14.21 o 6 2 0 13.97 14.66 5.10 o 7 2 0 529.25 561.86 12.03 o 8 2 0 4474.11 4357.34 31.52 o 9 2 0 3689.77 3820.23 30.40 o 10 2 0 1203.90 1278.20 18.49 o 11 2 0 68.28 71.93 5.64 o 12 2 0 204.29 211.51 9.42 o 13 2 0 373.08 419.56 12.32 o 14 2 0 260.65 241.47 13.05 o 15 2 0 79.29 87.97 6.92 o 16 2 0 556.29 563.38 28.65 o 17 2 0 476.39 515.72 26.58 o 18 2 0 110.86 99.32 7.93 o 19 2 0 341.89 324.88 37.54 o 20 2 0 1561.38 1544.41 26.70 o 21 2 0 463.16 418.07 40.57 o 22 2 0 361.06 368.08 14.98 o 23 2 0 8.10 9.06 16.51 o 24 2 0 5.07 -3.99 9.95 o 25 2 0 61.90 78.38 11.71 o 26 2 0 131.30 149.40 11.04 o 27 2 0 29.41 16.02 15.93 o 28 2 0 169.58 172.10 11.61 o 29 2 0 171.87 224.15 17.72 o 1 3 0 160.33 155.23 9.48 o 2 3 0 20.40 30.82 4.91 o 3 3 0 248.22 214.85 9.42 o 4 3 0 179.09 181.23 9.43 o 5 3 0 281.73 276.21 10.28 o 6 3 0 255.46 252.31 16.89 o 7 3 0 396.56 402.45 12.14 o 8 3 0 0.27 -3.38 7.85 o 9 3 0 15.78 4.10 7.75 o 10 3 0 1.90 2.34 5.96 o 11 3 0 9.00 12.43 6.08 o 12 3 0 77.35 90.29 6.88 o 13 3 0 787.38 807.91 18.26 o 14 3 0 69.86 74.96 7.00 o 15 3 0 71.07 63.32 7.01 o 16 3 0 2304.98 2314.14 31.85 o 17 3 0 838.48 839.57 41.53 o 18 3 0 18.66 21.71 9.59 o 19 3 0 206.51 224.28 14.39 o 20 3 0 13.85 6.50 9.72 o 21 3 0 7.17 -0.20 16.31 o 22 3 0 27.23 36.20 7.89 o 23 3 0 116.68 109.33 16.69 o 24 3 0 0.39 -7.62 7.62 o 25 3 0 277.97 353.87 17.69 o 26 3 0 2.11 -8.04 13.86 o 27 3 0 3.40 -0.98 31.43 o 0 4 0 168.42 153.57 19.59 o 1 4 0 306.15 313.81 12.72 o 2 4 0 388.32 409.63 40.34 o 3 4 0 4.09 10.50 6.68 o 4 4 0 27.80 42.44 5.93 o 5 4 0 0.24 -17.19 17.19 o 6 4 0 634.67 598.28 22.06 o 7 4 0 266.74 250.77 18.96 o 8 4 0 32.89 26.71 7.67 o 9 4 0 0.69 5.20 6.78 o 10 4 0 2.06 -6.44 18.66 o 11 4 0 517.01 527.16 16.78 o 12 4 0 942.17 932.40 21.87 o 13 4 0 0.26 14.22 6.80 o 14 4 0 38.36 46.64 6.82 o 15 4 0 7.30 7.46 7.78 o 16 4 0 49.52 30.94 8.69 o 17 4 0 48.74 42.33 8.46 o 18 4 0 325.31 338.33 15.72 o 19 4 0 3.17 -8.04 8.04 o 20 4 0 61.01 57.50 8.44 o 21 4 0 181.21 194.48 22.54 o 22 4 0 0.50 -8.19 8.19 o 23 4 0 223.61 259.75 22.52 o 1 5 0 422.01 444.84 21.26 o 2 5 0 52.17 52.11 8.73 o 3 5 0 0.64 -14.71 16.33 o 4 5 0 119.49 131.04 9.68 o 5 5 0 9.49 -3.92 14.62 o 6 5 0 9.40 1.76 24.26 o 7 5 0 8.59 10.85 22.52 o 8 5 0 108.54 109.22 17.17 o 9 5 0 55.97 54.60 7.41 o 10 5 0 30.11 41.19 8.76 o 11 5 0 275.43 284.93 17.24 o 12 5 0 71.91 73.36 8.19 o 13 5 0 93.68 84.94 8.66 o 14 5 0 162.43 168.16 15.65 o 15 5 0 138.24 134.85 10.29 o 16 5 0 1.56 -8.22 8.22 o 17 5 0 109.78 137.03 12.80 o 18 5 0 30.09 58.09 32.69 o 0 6 0 481.48 463.62 29.71 o 1 6 0 24.05 28.63 10.38 o 2 6 0 96.50 123.51 15.42 o 3 6 0 263.62 243.63 16.51 o 4 6 0 1.25 -24.06 24.06 o 5 6 0 43.11 38.58 20.95 o 6 6 0 110.55 120.70 10.19 o 1 0 1 3.97 2.86 2.50 o 2 0 1 8499.06 8638.97 23.49 o 3 0 1 6.89 12.14 2.71 o 4 0 1 666.57 655.70 12.52 o 5 0 1 163.84 186.15 13.68 o 6 0 1 870.08 923.76 20.52 o 7 0 1 98.94 119.43 11.92 o 8 0 1 706.56 725.77 11.42 o 9 0 1 1091.26 1033.80 15.45 o 10 0 1 5508.41 5311.55 31.49 o 11 0 1 7.44 -45.46 72.50 o 12 0 1 311.08 300.21 9.64 o 13 0 1 33.34 31.14 8.05 o 14 0 1 22.60 26.25 10.91 o 15 0 1 487.83 424.17 76.29 o 16 0 1 6386.75 6511.61 87.32 o 17 0 1 341.91 308.31 720.23 o 18 0 1 0.60 -43.14 46.35 o 19 0 1 538.06 529.92 15.01 o 20 0 1 209.27 210.75 28.98 o 21 0 1 118.51 64.02 38.22 o 22 0 1 3535.74 3588.53 78.79 o 23 0 1 167.13 92.61 143.34 o 24 0 1 186.26 197.81 13.72 o 25 0 1 1.83 -2.43 7.34 o 26 0 1 96.08 91.27 11.41 o 27 0 1 77.19 61.67 13.35 o 28 0 1 214.27 241.90 16.05 o 29 0 1 0.02 -0.47 8.23 o 30 0 1 74.44 72.79 8.62 o 31 0 1 2.10 -1.87 12.52 o -31 1 1 16.22 5.35 12.52 o -30 1 1 50.37 21.71 13.08 o -29 1 1 1.00 13.43 12.62 o -28 1 1 36.83 56.25 11.21 o -27 1 1 8.27 -1.26 11.36 o -26 1 1 427.65 472.88 25.24 o -25 1 1 101.84 119.21 12.72 o -24 1 1 155.47 142.38 13.38 o -23 1 1 284.09 295.67 19.99 o -22 1 1 43.81 25.80 11.46 o -21 1 1 14.62 -0.40 10.45 o -20 1 1 912.14 884.37 28.22 o -19 1 1 170.61 162.07 14.49 o -18 1 1 1186.01 1195.94 30.29 o -17 1 1 116.53 125.97 12.27 o -16 1 1 114.60 103.10 9.95 o -15 1 1 117.57 116.68 10.45 o -14 1 1 1209.81 1205.84 26.66 o -13 1 1 1733.35 1796.61 31.15 o -12 1 1 1619.82 1666.04 28.78 o -11 1 1 3579.36 3684.71 40.49 o -10 1 1 1158.33 1230.78 23.38 o -9 1 1 952.03 1010.85 20.45 o -8 1 1 2586.07 2575.51 30.29 o -7 1 1 4907.75 4928.26 39.58 o -6 1 1 4899.59 4696.97 37.26 o -5 1 1 7654.84 7502.20 44.94 o -4 1 1 3550.85 3523.65 29.69 o -3 1 1 4953.32 4759.72 33.12 o -2 1 1 1812.11 1780.05 20.09 o -1 1 1 237.46 227.25 8.99 o 0 1 1 250.88 272.70 6.57 o 1 1 1 201.37 209.23 8.79 o 2 1 1 1813.66 1800.55 20.25 o 3 1 1 4917.64 4555.04 32.31 o 4 1 1 3567.52 3594.58 29.94 o 5 1 1 7626.04 7494.78 44.94 o 6 1 1 4844.29 4631.43 36.91 o 7 1 1 4961.45 4959.26 39.99 o 8 1 1 2567.44 2586.92 30.39 o 9 1 1 962.85 1025.03 20.55 o 10 1 1 1147.33 1240.27 23.38 o 11 1 1 3604.84 3667.14 40.54 o 12 1 1 1601.78 1628.94 28.63 o 13 1 1 1731.93 1789.19 30.90 o 14 1 1 1196.12 1170.44 26.25 o 15 1 1 110.12 117.39 12.12 o 16 1 1 115.33 116.07 10.60 o 17 1 1 112.39 87.80 10.55 o 18 1 1 1182.58 1177.01 29.89 o 19 1 1 171.31 86.39 11.81 o 20 1 1 898.94 938.70 28.73 o 21 1 1 15.05 -15.50 15.50 o 22 1 1 46.47 -12.42 12.42 o 23 1 1 288.96 235.38 21.96 o 24 1 1 145.36 71.29 13.63 o 25 1 1 100.48 -18.63 18.63 o 26 1 1 426.17 421.38 24.18 o 27 1 1 8.37 -11.76 11.76 o 28 1 1 33.79 27.92 13.83 o 29 1 1 0.97 -12.02 12.02 o 30 1 1 50.77 31.91 15.30 o 31 1 1 17.38 8.03 12.82 o -29 2 1 110.12 111.73 14.59 o -28 2 1 15.28 -12.42 12.42 o -27 2 1 35.48 28.58 13.68 o -26 2 1 73.47 91.39 11.81 o -25 2 1 83.38 105.78 11.97 o -24 2 1 488.98 497.72 24.89 o -23 2 1 6.49 -10.15 10.15 o -22 2 1 4.25 -3.43 10.40 o -21 2 1 225.71 228.11 19.89 o -20 2 1 265.15 282.54 18.08 o -19 2 1 154.05 169.95 15.15 o -18 2 1 419.57 396.80 19.89 o -17 2 1 113.34 108.10 10.70 o -16 2 1 134.24 159.04 14.44 o -15 2 1 785.90 819.69 24.84 o -14 2 1 357.13 301.17 16.11 o -13 2 1 2767.79 2875.52 42.36 o -12 2 1 2050.15 2027.90 34.79 o -11 2 1 232.88 237.10 13.43 o -10 2 1 1453.34 1534.52 28.78 o -9 2 1 338.65 286.83 14.14 o -8 2 1 2012.45 1982.41 31.05 o -7 2 1 530.56 516.10 16.51 o -6 2 1 1891.90 1910.46 29.03 o -5 2 1 255.60 292.08 12.82 o -4 2 1 23.10 23.98 6.01 o -3 2 1 290.75 324.29 12.93 o -2 2 1 1206.10 1221.13 22.16 o -1 2 1 1481.48 1468.99 23.93 o 0 2 1 892.25 882.34 47.51 o 1 2 1 1455.33 1435.56 23.63 o 2 2 1 1164.03 1105.31 21.21 o 3 2 1 292.50 308.14 12.67 o 4 2 1 27.92 35.59 6.11 o 5 2 1 247.22 239.72 11.86 o 6 2 1 1884.52 1908.44 28.93 o 7 2 1 545.32 531.75 17.07 o 8 2 1 2032.61 2028.41 31.20 o 9 2 1 339.39 310.76 14.39 o 10 2 1 1444.24 1522.55 28.68 o 11 2 1 239.60 236.44 13.78 o 12 2 1 2057.44 2008.26 34.74 o 13 2 1 2739.97 2849.61 41.96 o 14 2 1 342.76 301.98 16.36 o 15 2 1 786.82 807.37 24.64 o 16 2 1 132.74 126.93 12.52 o 17 2 1 117.20 99.87 10.70 o 18 2 1 407.47 405.48 20.20 o 19 2 1 151.68 160.76 16.61 o 20 2 1 258.80 240.78 20.75 o 21 2 1 226.87 198.88 19.44 o 22 2 1 4.23 -6.01 10.60 o 23 2 1 5.77 -10.50 10.50 o 24 2 1 483.81 478.28 24.89 o 25 2 1 81.73 58.77 11.41 o 26 2 1 73.93 65.84 11.97 o 27 2 1 35.37 39.13 10.40 o 28 2 1 15.30 37.31 13.38 o 29 2 1 109.72 -21.26 21.26 o -27 3 1 6.67 -13.18 13.18 o -26 3 1 448.37 418.10 26.30 o -25 3 1 12.90 -10.96 12.32 o -24 3 1 46.26 56.09 11.81 o -23 3 1 51.20 59.88 11.06 o -22 3 1 66.63 68.41 11.11 o -21 3 1 131.14 113.30 12.72 o -20 3 1 13.81 -10.75 10.75 o -19 3 1 181.74 178.68 19.19 o -18 3 1 12.36 -8.18 10.55 o -17 3 1 96.77 98.20 11.01 o -16 3 1 502.21 550.59 23.68 o -15 3 1 524.22 533.77 22.92 o -14 3 1 645.38 616.78 24.13 o -13 3 1 367.22 390.23 19.94 o -12 3 1 1066.19 1005.80 28.58 o -11 3 1 85.92 90.88 9.79 o -10 3 1 249.73 248.86 15.30 o -9 3 1 896.87 863.62 25.09 o -8 3 1 180.25 184.13 15.25 o -7 3 1 1558.78 1580.72 31.86 o -6 3 1 960.42 1056.03 26.10 o -5 3 1 52.94 43.57 7.42 o -4 3 1 445.76 469.65 17.97 o -3 3 1 1483.80 1394.82 28.98 o -2 3 1 319.90 291.98 15.00 o -1 3 1 479.35 494.90 17.97 o 0 3 1 201.42 214.02 10.50 o 1 3 1 461.22 445.32 17.32 o 2 3 1 320.69 304.25 14.84 o 3 3 1 1515.16 1479.74 29.54 o 4 3 1 450.03 468.19 17.92 o 5 3 1 50.39 48.02 7.42 o 6 3 1 954.69 1001.81 25.45 o 7 3 1 1574.72 1549.82 31.91 o 8 3 1 183.64 197.26 13.68 o 9 3 1 874.61 857.91 24.74 o 10 3 1 246.94 284.41 15.80 o 11 3 1 87.18 97.75 10.55 o 12 3 1 1065.62 1001.30 28.22 o 13 3 1 364.98 354.08 18.53 o 14 3 1 644.05 637.93 23.93 o 15 3 1 512.89 456.32 21.81 o 16 3 1 507.93 508.68 23.02 o 17 3 1 96.78 104.11 11.11 o 18 3 1 11.92 10.20 10.65 o 19 3 1 176.90 181.05 16.91 o 20 3 1 16.60 -0.86 10.50 o 21 3 1 129.56 103.91 12.32 o 22 3 1 64.92 12.47 12.87 o 23 3 1 49.75 21.56 13.18 o 24 3 1 46.15 65.33 11.71 o 25 3 1 12.25 -13.68 13.68 o 26 3 1 447.39 427.54 26.46 o 27 3 1 6.18 21.10 13.33 o -23 4 1 26.24 3.89 13.33 o -22 4 1 262.01 285.52 26.20 o -21 4 1 524.90 553.11 28.78 o -20 4 1 31.11 14.04 14.04 o -19 4 1 173.53 188.27 18.38 o -18 4 1 33.53 32.16 10.25 o -17 4 1 170.79 188.02 16.66 o -16 4 1 128.63 142.18 14.74 o -15 4 1 46.37 18.13 13.13 o -14 4 1 7.96 18.28 10.80 o -13 4 1 50.32 40.09 9.54 o -12 4 1 2.09 28.78 10.40 o -11 4 1 87.38 101.63 11.36 o -10 4 1 712.64 753.20 27.42 o -9 4 1 978.00 976.97 30.24 o -8 4 1 364.48 367.66 20.15 o -7 4 1 384.99 419.01 20.45 o -6 4 1 312.84 305.01 17.92 o -5 4 1 412.86 419.72 19.99 o -4 4 1 33.68 29.03 8.18 o -3 4 1 278.58 298.34 17.52 o -2 4 1 261.37 267.69 16.31 o -1 4 1 67.26 76.74 9.95 o 0 4 1 128.16 129.65 13.20 o 1 4 1 66.51 34.89 11.81 o 2 4 1 263.50 250.58 16.61 o 3 4 1 280.90 289.71 17.42 o 4 4 1 36.67 43.98 8.89 o 5 4 1 409.43 399.22 19.99 o 6 4 1 311.01 309.95 18.13 o 7 4 1 390.73 399.82 20.15 o 8 4 1 359.98 333.73 19.69 o 9 4 1 976.30 953.79 30.34 o 10 4 1 721.25 700.49 26.86 o 11 4 1 78.29 77.35 10.70 o 12 4 1 1.89 8.28 10.30 o 13 4 1 48.39 48.72 9.44 o 14 4 1 7.84 6.72 10.55 o 15 4 1 50.22 51.35 10.15 o 16 4 1 131.78 138.34 13.18 o 17 4 1 166.75 173.43 17.37 o 18 4 1 32.93 41.50 10.15 o 19 4 1 174.06 175.50 16.71 o 20 4 1 30.80 5.86 13.33 o 21 4 1 520.88 533.37 28.17 o 22 4 1 262.74 327.88 27.47 o 23 4 1 28.61 41.55 13.99 o -18 5 1 102.80 95.58 14.29 o -17 5 1 323.48 331.66 28.32 o -16 5 1 54.00 41.60 14.34 o -15 5 1 111.76 112.59 13.83 o -14 5 1 8.75 20.40 11.71 o -13 5 1 40.10 49.08 11.11 o -12 5 1 7.80 29.79 11.16 o -11 5 1 109.33 113.85 12.77 o -10 5 1 37.27 30.60 12.52 o -9 5 1 14.54 23.43 11.76 o -8 5 1 25.20 25.19 10.00 o -7 5 1 29.55 27.06 12.07 o -6 5 1 147.77 149.30 14.04 o -5 5 1 286.23 308.44 21.05 o -4 5 1 801.48 817.07 30.85 o -3 5 1 233.61 245.78 22.16 o -2 5 1 46.67 46.90 10.60 o -1 5 1 674.94 720.38 29.03 o 0 5 1 5.58 -2.41 12.80 o 1 5 1 669.06 648.59 28.02 o 2 5 1 43.06 62.66 10.86 o 3 5 1 236.28 198.83 16.11 o 4 5 1 803.16 763.35 30.34 o 5 5 1 288.92 264.66 22.87 o 6 5 1 148.46 128.65 13.63 o 7 5 1 27.16 19.84 11.97 o 8 5 1 23.84 -3.08 11.61 o 9 5 1 13.33 23.28 11.51 o 10 5 1 38.60 38.27 10.05 o 11 5 1 116.91 134.30 14.44 o 12 5 1 7.70 12.62 11.86 o 13 5 1 37.95 50.49 11.41 o 14 5 1 7.81 17.97 11.26 o 15 5 1 112.62 113.15 13.53 o 16 5 1 53.44 59.07 11.81 o 17 5 1 320.38 365.54 24.59 o 18 5 1 101.07 94.57 13.78 o -5 6 1 57.96 47.41 12.02 o -4 6 1 2.40 -3.94 11.61 o -3 6 1 36.00 65.94 12.07 o -2 6 1 135.58 113.70 14.74 o -1 6 1 161.60 173.33 17.97 o 0 6 1 83.92 82.59 9.31 o 1 6 1 160.32 154.14 15.55 o 2 6 1 136.99 144.20 15.40 o 3 6 1 35.94 44.88 11.41 o 4 6 1 2.50 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