#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017262.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_2017262_Fobs loop_ _publ_author_name 'Polaske, Nathan W.' 'Nichol, Gary S.' 'Olenyuk, Bogdan' _publ_section_title ; Polymorphism and phase transition behavior of 6,6'-bis(chloromethyl)-1,1',4,4'-tetramethyl-3,3'-(p-phenylenedimethylene)bis(piperazine-2,5-dione) ; _journal_coeditor_code SK3332 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o381 _journal_page_last o384 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.583 _cell_angle_gamma 90.000 _cell_length_a 8.4158 _cell_length_b 14.7789 _cell_length_c 10.4378 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.9287 _[local]_cod_data_source_file sk33321sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' bo106 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.60 _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' 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 0 209.18 285.96 25.12 o 3 0 0 1476.23 1553.04 46.33 o 4 0 0 21.98 30.08 23.54 o 5 0 0 86.38 5.29 31.22 o 6 0 0 29.96 56.59 37.51 o 7 0 0 3.88 -126.98 102.51 o 8 0 0 0.02 -2.64 43.28 o 2 1 0 2003.42 2058.60 37.10 o 3 1 0 3440.67 3400.32 56.83 o 4 1 0 957.48 915.19 32.24 o 5 1 0 179.79 134.64 34.76 o 6 1 0 123.70 227.18 34.68 o 7 1 0 173.52 167.69 33.61 o 8 1 0 22.08 -17.57 48.59 o 2 2 0 2306.92 2326.09 38.54 o 3 2 0 2283.39 2369.63 42.98 o 4 2 0 70.02 73.47 17.35 o 5 2 0 179.01 190.73 21.38 o 6 2 0 3.98 61.67 37.61 o 7 2 0 559.63 506.13 40.99 o 8 2 0 43.22 137.44 43.37 o 1 3 0 808.43 879.50 20.95 o 2 3 0 1805.55 1782.99 34.56 o 3 3 0 1783.11 1740.25 34.14 o 4 3 0 262.01 223.08 18.17 o 5 3 0 892.67 880.76 32.56 o 6 3 0 786.93 726.11 39.46 o 7 3 0 20.03 68.41 34.05 o 8 3 0 22.93 11.60 37.17 o 0 4 0 12231.34 12496.71 261.98 o 1 4 0 2095.97 2082.26 41.52 o 2 4 0 1116.80 1132.21 26.84 o 3 4 0 811.91 779.40 23.95 o 4 4 0 657.52 586.10 24.06 o 5 4 0 448.16 478.48 32.84 o 6 4 0 97.97 120.68 30.35 o 7 4 0 567.76 539.63 44.03 o 8 4 0 158.86 112.88 39.52 o 1 5 0 1333.22 1244.44 30.87 o 2 5 0 784.38 732.42 21.91 o 3 5 0 370.45 413.54 21.33 o 4 5 0 102.20 85.54 23.74 o 5 5 0 2132.01 2066.31 55.06 o 6 5 0 211.18 210.24 31.35 o 7 5 0 107.19 107.27 36.10 o 8 5 0 11.98 61.64 71.99 o 0 6 0 384.07 392.20 22.59 o 1 6 0 816.77 790.90 24.55 o 2 6 0 1441.99 1467.65 49.54 o 3 6 0 83.57 64.27 27.28 o 4 6 0 1488.35 1458.72 59.91 o 5 6 0 54.33 65.04 25.47 o 6 6 0 315.93 305.13 35.40 o 7 6 0 204.76 223.27 33.71 o 1 7 0 692.26 756.67 24.43 o 2 7 0 2362.21 2445.64 64.54 o 3 7 0 125.85 157.34 24.23 o 4 7 0 69.05 91.98 30.62 o 5 7 0 252.95 298.88 35.42 o 6 7 0 150.62 161.78 30.81 o 7 7 0 26.76 65.59 31.68 o 0 8 0 752.51 745.36 45.64 o 1 8 0 438.96 449.24 36.17 o 2 8 0 252.79 252.16 34.42 o 3 8 0 74.53 63.82 40.45 o 4 8 0 226.68 248.96 30.08 o 5 8 0 138.43 94.31 29.14 o 6 8 0 169.60 187.03 34.74 o 7 8 0 51.76 51.74 40.87 o 1 9 0 35.16 7.05 22.49 o 2 9 0 5.19 65.27 31.94 o 3 9 0 148.71 150.88 36.24 o 4 9 0 162.77 226.08 31.85 o 5 9 0 906.36 849.14 59.28 o 6 9 0 253.77 265.94 52.25 o 0 10 0 891.02 851.22 65.22 o 1 10 0 216.57 168.45 32.27 o 2 10 0 70.54 84.09 32.11 o 3 10 0 104.26 98.39 30.40 o 4 10 0 168.18 193.97 32.97 o 5 10 0 20.39 56.49 30.93 o 6 10 0 2.78 15.66 43.04 o 1 11 0 194.97 222.32 32.86 o 2 11 0 393.70 353.76 55.57 o 3 11 0 4.26 79.16 32.32 o 4 11 0 63.16 29.37 36.94 o 5 11 0 195.11 188.49 88.92 o 6 11 0 30.50 59.31 38.61 o 0 12 0 481.31 712.59 93.53 o 1 12 0 277.64 352.17 63.89 o 2 12 0 9.02 -18.54 44.85 o 3 12 0 203.74 186.17 37.23 o 4 12 0 52.81 50.45 61.56 o 5 12 0 20.83 55.52 32.24 o 1 13 0 49.99 -16.03 43.24 o 2 13 0 98.78 104.20 52.80 o 3 13 0 180.64 185.14 42.19 o 4 13 0 17.00 35.89 51.31 o 0 14 0 165.72 335.34 80.28 o 1 14 0 325.02 331.05 57.15 o 2 14 0 227.09 170.71 81.81 o 3 14 0 39.07 14.77 51.71 o 4 14 0 10.70 -31.65 44.01 o 1 15 0 41.08 -46.09 44.54 o 2 15 0 58.90 81.56 70.31 o -8 0 1 252.09 204.61 60.52 o -7 0 1 387.56 430.55 56.31 o -6 0 1 2.32 -33.51 58.27 o -5 0 1 513.75 510.61 46.55 o -4 0 1 361.95 407.91 41.49 o -3 0 1 748.69 746.75 29.37 o -2 0 1 50.10 51.90 14.34 o 2 0 1 2015.50 2087.85 44.58 o 3 0 1 2379.32 2293.72 57.37 o 4 0 1 820.57 753.40 30.11 o 5 0 1 887.63 863.10 98.37 o 6 0 1 177.64 186.90 44.17 o 7 0 1 14.99 105.34 58.75 o 8 0 1 29.31 12.45 51.17 o -8 1 1 24.13 -13.36 39.26 o -7 1 1 348.06 354.01 37.87 o -6 1 1 5.54 -50.27 33.51 o -5 1 1 545.45 481.12 40.10 o -4 1 1 1434.49 1422.83 51.35 o -3 1 1 476.75 519.09 18.86 o -2 1 1 1113.80 1048.39 22.70 o 2 1 1 808.81 874.81 16.82 o 3 1 1 290.65 300.56 11.08 o 4 1 1 200.47 187.54 12.15 o 5 1 1 26.37 46.14 22.51 o 6 1 1 179.62 105.83 28.16 o 7 1 1 30.06 40.12 57.50 o 8 1 1 211.13 221.76 36.89 o -8 2 1 7.16 73.74 36.85 o -7 2 1 566.10 574.99 37.73 o -6 2 1 0.58 86.44 33.19 o -5 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1888.67 40.74 o -1 4 1 831.53 776.72 17.93 o 0 4 1 553.07 622.66 23.61 o 1 4 1 446.98 447.03 13.77 o 2 4 1 434.35 450.73 15.11 o 3 4 1 1353.14 1203.24 30.13 o 4 4 1 182.79 184.30 15.92 o 5 4 1 353.57 298.66 25.58 o 6 4 1 253.62 329.57 33.14 o 7 4 1 60.42 113.99 35.59 o -8 5 1 66.84 104.93 44.57 o -7 5 1 218.19 230.37 32.56 o -6 5 1 594.01 585.83 35.80 o -5 5 1 280.09 292.19 20.10 o -4 5 1 23.34 13.63 20.76 o -3 5 1 1440.72 1466.80 46.05 o -2 5 1 1236.40 1130.55 29.91 o -1 5 1 1890.17 1803.45 37.39 o 0 5 1 3547.80 3521.83 59.45 o 1 5 1 817.42 836.24 20.67 o 2 5 1 219.16 176.51 14.57 o 3 5 1 201.03 230.65 19.71 o 4 5 1 139.46 155.42 15.43 o 5 5 1 44.86 47.16 23.52 o 6 5 1 301.07 280.95 31.34 o 7 5 1 181.95 260.34 39.37 o -8 6 1 65.93 231.43 63.03 o -7 6 1 111.13 107.51 36.54 o -6 6 1 395.62 364.12 35.82 o -5 6 1 462.52 397.05 33.02 o -4 6 1 230.59 246.00 22.47 o -3 6 1 756.67 767.31 31.57 o -2 6 1 358.37 353.80 18.57 o -1 6 1 4.35 -11.46 15.80 o 0 6 1 261.21 276.70 14.04 o 1 6 1 1636.13 1657.71 35.34 o 2 6 1 184.98 154.59 18.97 o 3 6 1 475.97 430.04 24.85 o 4 6 1 1441.41 1368.58 47.33 o 5 6 1 368.46 313.31 30.72 o 6 6 1 32.84 40.20 30.11 o 7 6 1 207.12 147.41 39.63 o -7 7 1 105.71 77.62 67.72 o -6 7 1 104.51 155.67 30.65 o -5 7 1 236.16 271.30 33.47 o -4 7 1 4.15 54.16 22.87 o -3 7 1 636.36 649.65 33.32 o -2 7 1 1859.83 1870.12 60.48 o -1 7 1 609.59 630.66 33.50 o 0 7 1 237.30 269.46 21.39 o 1 7 1 540.27 548.19 27.65 o 2 7 1 7.58 38.60 14.82 o 3 7 1 446.45 399.27 26.25 o 4 7 1 245.75 288.47 30.71 o 5 7 1 66.37 83.91 25.69 o 6 7 1 64.98 21.87 53.21 o 7 7 1 43.67 -20.49 37.72 o -7 8 1 105.54 84.51 33.04 o -6 8 1 222.07 275.98 40.60 o -5 8 1 110.41 157.66 30.90 o -4 8 1 84.75 123.78 28.74 o -3 8 1 176.79 178.78 30.01 o -2 8 1 101.57 85.49 22.07 o -1 8 1 305.27 346.32 25.19 o 0 8 1 30.55 36.73 20.25 o 1 8 1 2058.68 2209.35 86.63 o 2 8 1 104.08 163.76 32.06 o 3 8 1 6.33 -12.69 31.18 o 4 8 1 150.14 218.18 28.99 o 5 8 1 302.63 322.30 36.37 o 6 8 1 246.32 250.71 38.46 o 7 8 1 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28.55 o 2 11 1 504.75 454.56 40.95 o 3 11 1 78.21 73.84 37.91 o 4 11 1 49.33 11.88 36.91 o 5 11 1 16.19 86.99 41.40 o -5 12 1 42.33 24.51 42.87 o -4 12 1 40.69 30.65 37.41 o -3 12 1 83.43 107.04 36.58 o -2 12 1 351.80 377.45 47.20 o -1 12 1 288.06 360.62 58.33 o 0 12 1 120.24 159.67 40.84 o 1 12 1 23.01 -36.00 46.81 o 2 12 1 57.89 72.01 34.38 o 3 12 1 189.80 272.68 35.75 o 4 12 1 87.25 74.06 47.83 o 5 12 1 11.86 -58.28 87.33 o -5 13 1 46.73 100.28 43.18 o -4 13 1 7.77 -2.22 43.43 o -3 13 1 35.80 38.94 32.98 o -2 13 1 140.61 113.81 45.52 o -1 13 1 103.05 48.34 54.77 o 0 13 1 230.69 286.25 43.91 o 1 13 1 270.57 187.82 53.52 o 2 13 1 67.77 58.64 43.46 o 3 13 1 38.49 31.02 42.04 o 4 13 1 5.69 66.44 43.46 o -4 14 1 8.94 56.17 78.21 o -3 14 1 228.68 258.44 72.99 o -2 14 1 346.94 272.05 58.31 o -1 14 1 49.62 231.70 72.39 o 0 14 1 80.77 126.51 56.97 o 1 14 1 118.75 168.28 52.87 o 2 14 1 8.99 38.12 49.40 o 3 14 1 109.27 85.84 47.94 o -3 15 1 3.13 -17.07 52.31 o -2 15 1 60.83 182.33 59.52 o -1 15 1 203.01 190.30 52.26 o 0 15 1 62.12 115.22 92.44 o 1 15 1 0.33 42.20 64.81 o 2 15 1 69.68 53.72 59.22 o -8 0 2 2.03 78.94 60.97 o -7 0 2 104.06 95.83 113.11 o -6 0 2 85.07 103.34 42.51 o -5 0 2 297.61 302.38 67.53 o -4 0 2 1.28 0.91 48.12 o -3 0 2 2.52 -17.61 19.70 o -2 0 2 8894.05 9529.07 247.55 o -1 0 2 26.33 -0.77 6.99 o 1 0 2 2.48 36.68 18.52 o 2 0 2 2413.93 2587.63 73.84 o 3 0 2 244.76 315.56 17.92 o 4 0 2 1097.65 1127.02 41.80 o 5 0 2 30.13 40.49 18.68 o 6 0 2 27.92 17.80 91.08 o 7 0 2 73.66 296.42 82.58 o -8 1 2 78.59 114.28 30.83 o -7 1 2 102.91 124.49 71.08 o -6 1 2 1002.36 997.91 51.99 o -5 1 2 206.57 213.00 29.75 o -4 1 2 143.84 206.71 31.47 o -3 1 2 398.69 389.69 15.71 o -2 1 2 2888.18 2945.51 58.53 o 1 1 2 150.09 197.60 13.43 o 2 1 2 1418.29 1516.09 28.62 o 3 1 2 1491.89 1507.46 28.02 o 4 1 2 1636.32 1585.37 37.19 o 5 1 2 45.87 30.14 20.51 o 6 1 2 19.30 48.38 21.34 o 7 1 2 93.73 112.54 31.08 o -8 2 2 2.35 44.94 35.15 o -7 2 2 187.36 244.52 49.13 o -6 2 2 95.67 203.04 40.95 o -5 2 2 440.80 463.47 30.59 o -4 2 2 1125.93 1186.59 57.09 o -3 2 2 931.22 920.40 23.10 o -2 2 2 1442.88 1428.97 32.10 o -1 2 2 1972.64 1876.58 47.31 o 0 2 2 777.52 805.83 17.78 o 1 2 2 2885.91 3028.72 44.09 o 2 2 2 1576.62 1500.23 24.82 o 3 2 2 117.13 118.51 8.77 o 4 2 2 575.32 642.54 19.96 o 5 2 2 473.32 442.02 22.71 o 6 2 2 23.50 26.92 22.07 o 7 2 2 88.00 52.92 36.29 o -8 3 2 259.35 234.55 41.00 o -7 3 2 4.82 111.34 41.08 o -6 3 2 375.06 306.01 33.59 o -5 3 2 7.27 14.00 25.12 o -4 3 2 738.87 857.58 38.60 o -3 3 2 1312.41 1276.38 29.04 o -2 3 2 1030.15 1037.81 24.95 o -1 3 2 4951.18 4774.09 78.25 o 0 3 2 1290.47 1296.89 24.90 o 1 3 2 1995.85 1984.38 33.13 o 2 3 2 454.13 475.96 12.80 o 3 3 2 9.11 2.17 9.67 o 4 3 2 1673.84 1671.36 39.91 o 5 3 2 61.50 66.60 18.15 o 6 3 2 113.05 92.12 28.60 o 7 3 2 2.16 30.08 34.61 o -8 4 2 23.81 -5.68 39.36 o -7 4 2 139.51 148.00 30.12 o -6 4 2 69.09 50.85 32.67 o -5 4 2 623.59 661.60 40.37 o -4 4 2 1219.57 1288.73 38.43 o -3 4 2 2122.77 2122.47 44.87 o -2 4 2 2430.87 2349.65 44.33 o -1 4 2 2369.67 2332.47 42.51 o 0 4 2 24.67 22.01 9.74 o 1 4 2 1341.45 1433.26 26.54 o 2 4 2 194.07 197.44 11.32 o 3 4 2 166.22 169.41 12.54 o 4 4 2 9.76 109.79 23.60 o 5 4 2 1.23 39.38 19.96 o 6 4 2 40.29 -0.66 31.02 o 7 4 2 126.49 87.40 28.69 o -8 5 2 229.25 294.31 49.25 o -7 5 2 49.51 27.00 49.49 o -6 5 2 340.88 439.20 34.27 o -5 5 2 203.44 173.37 23.48 o -4 5 2 1152.35 1137.93 37.11 o -3 5 2 331.97 297.61 18.63 o -2 5 2 1279.03 1244.51 27.49 o -1 5 2 233.34 202.96 13.57 o 0 5 2 461.16 458.00 15.08 o 1 5 2 34.70 92.12 14.11 o 2 5 2 50.03 45.81 13.53 o 3 5 2 835.26 857.41 23.33 o 4 5 2 41.25 36.98 18.65 o 5 5 2 343.45 319.73 25.14 o 6 5 2 288.08 291.51 35.96 o 7 5 2 73.17 -15.30 35.42 o -8 6 2 2.39 62.42 48.51 o -7 6 2 61.90 152.01 58.99 o -6 6 2 168.31 113.91 38.32 o -5 6 2 120.78 99.07 21.71 o -4 6 2 309.36 250.16 24.35 o -3 6 2 600.12 560.22 35.71 o -2 6 2 481.35 573.48 21.97 o -1 6 2 3250.79 3095.43 58.39 o 0 6 2 266.13 272.53 16.85 o 1 6 2 316.82 400.84 32.76 o 2 6 2 453.29 451.95 24.96 o 3 6 2 387.76 384.65 19.71 o 4 6 2 282.39 299.11 23.14 o 5 6 2 61.30 43.28 24.00 o 6 6 2 247.84 249.14 33.44 o 7 6 2 68.66 105.04 38.25 o -8 7 2 6.07 86.15 41.00 o -7 7 2 181.57 205.51 36.89 o -6 7 2 5.15 28.50 34.23 o -5 7 2 203.11 146.29 31.34 o -4 7 2 434.29 433.08 27.16 o -3 7 2 452.92 430.46 29.75 o -2 7 2 155.90 126.80 16.20 o -1 7 2 188.72 219.71 20.25 o 0 7 2 526.32 530.76 26.34 o 1 7 2 608.89 618.68 28.79 o 2 7 2 751.54 755.12 30.39 o 3 7 2 266.92 328.57 27.28 o 4 7 2 164.96 222.88 33.62 o 5 7 2 194.37 221.27 33.22 o 6 7 2 676.33 609.67 39.82 o -7 8 2 32.78 144.52 47.37 o -6 8 2 138.39 147.94 37.99 o -5 8 2 43.61 68.39 27.46 o -4 8 2 172.99 187.01 29.39 o -3 8 2 791.29 820.76 38.54 o -2 8 2 319.20 337.80 22.97 o -1 8 2 477.91 443.12 28.09 o 0 8 2 359.67 399.34 23.46 o 1 8 2 197.20 206.40 22.24 o 2 8 2 354.56 406.95 23.55 o 3 8 2 315.09 315.87 31.32 o 4 8 2 525.86 506.41 57.77 o 5 8 2 176.53 155.37 65.66 o 6 8 2 468.34 492.45 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