#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200751.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_2200751_Fobs loop_ _publ_author_name 'Gilardi, Richard D.' 'Axenrod, Theodore' 'Sun, Jianguang' 'Flippen-Anderson, Judith L.' _publ_section_title ; 5,5-Dihydroxy-1,3-dipropionyl-1,3-diazacyclohexane ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1183 _journal_page_last o1184 _journal_volume 57 _journal_year 2001 _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 118.023 _cell_angle_gamma 90.000 _cell_length_a 24.2121 _cell_length_b 5.3063 _cell_length_c 19.7644 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8321 _[local]_cod_data_source_file om6067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' thax12m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.33 _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 5819.81 5697.10 300.17 o 4 0 0 19616.26 18434.52 263.01 o 6 0 0 18148.92 16569.60 114.58 o 8 0 0 177.46 183.53 9.11 o 10 0 0 119.69 128.98 12.79 o 12 0 0 3961.22 4455.46 214.35 o 14 0 0 0.06 27.89 13.94 o 16 0 0 16.79 36.12 14.82 o 18 0 0 2720.02 2671.37 161.95 o 20 0 0 234.34 204.41 25.26 o 22 0 0 973.06 933.40 48.22 o 24 0 0 0.08 -10.45 32.05 o 1 1 0 18506.98 17513.02 94.52 o 3 1 0 18312.22 17873.02 58.41 o 5 1 0 61.31 86.73 4.40 o 7 1 0 1739.31 1594.86 21.18 o 9 1 0 7960.49 8315.99 157.47 o 11 1 0 891.26 926.65 17.04 o 13 1 0 364.04 385.41 12.51 o 15 1 0 1137.09 1137.43 21.88 o 17 1 0 84.29 108.45 11.13 o 19 1 0 302.74 315.32 19.34 o 21 1 0 44.73 67.08 25.15 o 23 1 0 0.11 43.24 27.70 o 25 1 0 80.57 125.32 32.25 o 0 2 0 1634.82 1469.62 36.77 o 2 2 0 861.82 943.65 14.28 o 4 2 0 99.28 145.27 14.88 o 6 2 0 210.53 236.50 8.31 o 8 2 0 1195.84 1208.71 20.39 o 10 2 0 1441.30 1515.22 22.70 o 12 2 0 883.76 878.83 19.19 o 14 2 0 73.42 97.58 8.39 o 16 2 0 12.97 24.77 13.20 o 18 2 0 249.84 238.08 19.61 o 20 2 0 41.89 102.00 34.41 o 22 2 0 103.52 99.12 18.98 o 24 2 0 0.27 -0.86 25.14 o 1 3 0 5603.89 5507.38 131.16 o 3 3 0 1014.01 990.80 18.10 o 5 3 0 5.86 13.77 8.05 o 7 3 0 146.21 130.38 8.91 o 9 3 0 893.44 910.90 20.96 o 11 3 0 220.98 254.94 11.81 o 13 3 0 1000.84 982.87 22.01 o 15 3 0 83.08 98.13 15.84 o 17 3 0 298.38 277.02 20.59 o 19 3 0 2.66 22.45 30.80 o 21 3 0 33.97 72.88 29.48 o 0 4 0 2232.28 2354.63 46.01 o 2 4 0 170.84 158.16 10.14 o 4 4 0 608.42 668.98 17.61 o 6 4 0 607.37 633.06 18.06 o 8 4 0 1185.20 1163.93 24.14 o 10 4 0 522.39 534.72 18.78 o 12 4 0 12.02 47.73 17.53 o 14 4 0 138.97 153.39 15.39 o 16 4 0 255.78 260.90 30.59 o 18 4 0 17.11 30.52 25.51 o 20 4 0 1.19 0.77 31.34 o 1 5 0 79.01 132.84 18.87 o 3 5 0 49.16 86.29 14.86 o 5 5 0 142.22 149.02 16.97 o 7 5 0 910.58 869.54 29.25 o 9 5 0 457.59 407.48 20.07 o 11 5 0 93.98 130.96 14.53 o 13 5 0 0.02 11.11 26.22 o 15 5 0 22.35 22.79 29.95 o 0 6 0 2.89 74.27 38.06 o 2 6 0 53.65 107.30 22.54 o 4 6 0 11.66 -6.23 39.57 o 6 6 0 39.44 26.15 37.71 o 8 6 0 0.31 -27.72 27.72 o -25 1 1 2.87 34.70 34.77 o -23 1 1 24.66 71.91 26.54 o -21 1 1 1065.29 975.33 33.70 o -19 1 1 940.01 985.77 56.45 o -17 1 1 298.91 308.38 15.69 o -15 1 1 0.00 8.32 8.86 o -13 1 1 292.75 292.25 10.66 o -11 1 1 1850.07 2222.80 24.58 o -9 1 1 4725.33 4818.85 119.36 o -7 1 1 3488.26 3564.39 65.03 o -5 1 1 1452.15 1563.98 20.65 o -3 1 1 605.55 540.97 6.27 o -1 1 1 9883.50 9146.63 35.81 o 1 1 1 24904.20 23593.44 265.53 o 3 1 1 19207.97 18392.91 171.13 o 5 1 1 12873.48 13398.71 133.32 o 7 1 1 1024.51 1035.28 15.23 o 9 1 1 1324.85 1358.83 19.77 o 11 1 1 5222.20 5458.07 41.84 o 13 1 1 7.50 46.34 10.51 o 15 1 1 477.29 465.75 15.38 o 17 1 1 138.65 144.08 11.54 o 19 1 1 135.52 144.01 16.42 o 21 1 1 98.23 180.69 31.12 o 23 1 1 1.48 5.19 26.54 o -24 2 1 199.45 152.74 19.12 o -22 2 1 401.17 405.41 24.01 o -20 2 1 8.76 11.28 20.53 o -18 2 1 134.19 96.11 14.35 o -16 2 1 1.17 16.67 12.11 o -14 2 1 191.05 188.40 14.21 o -12 2 1 220.90 234.73 10.19 o -10 2 1 4203.98 4062.14 55.86 o -8 2 1 2629.19 2770.07 29.06 o -6 2 1 32.19 40.97 4.01 o -4 2 1 1364.08 1349.46 17.27 o -2 2 1 354.75 334.30 9.14 o 0 2 1 10760.21 11085.52 86.94 o 2 2 1 303.51 293.25 8.44 o 4 2 1 1411.23 1547.97 19.42 o 6 2 1 478.24 565.13 15.58 o 8 2 1 5483.59 5583.79 45.80 o 10 2 1 895.76 1008.81 24.03 o 12 2 1 568.45 550.98 14.82 o 14 2 1 20.30 40.70 11.29 o 16 2 1 90.73 121.82 10.01 o 18 2 1 590.31 577.22 20.87 o 20 2 1 3.48 16.23 20.63 o 22 2 1 2.47 24.97 23.64 o -23 3 1 10.51 36.30 31.96 o -21 3 1 2.11 -4.22 27.92 o -19 3 1 4.92 22.35 23.98 o -17 3 1 33.65 67.69 22.16 o -15 3 1 8.52 18.90 14.59 o -13 3 1 2242.36 2101.69 36.49 o -11 3 1 38.82 77.37 8.68 o -9 3 1 21.94 49.22 8.94 o -7 3 1 289.37 306.02 11.84 o -5 3 1 106.47 119.62 7.73 o -3 3 1 4777.86 5136.79 55.61 o -1 3 1 840.16 882.43 17.12 o 1 3 1 4984.17 5258.97 43.29 o 3 3 1 9.58 5.88 7.15 o 5 3 1 356.16 361.50 12.48 o 7 3 1 1240.89 1278.70 27.13 o 9 3 1 380.96 358.25 13.32 o 11 3 1 14.25 43.36 10.63 o 13 3 1 44.17 58.93 13.04 o 15 3 1 596.39 587.40 21.65 o 17 3 1 2.30 23.30 20.29 o 19 3 1 131.13 134.20 24.67 o 21 3 1 0.61 51.76 30.17 o -20 4 1 1.11 80.02 39.64 o -18 4 1 38.83 96.13 51.84 o -16 4 1 3.12 -11.78 23.43 o -14 4 1 88.72 126.89 20.87 o -12 4 1 1582.67 1452.39 33.22 o -10 4 1 436.76 380.88 17.24 o -8 4 1 2154.09 1870.44 30.07 o -6 4 1 54.82 86.38 15.86 o -4 4 1 97.90 98.55 8.94 o -2 4 1 94.95 119.28 9.34 o 0 4 1 320.58 311.52 15.50 o 2 4 1 2.30 1.47 9.44 o 4 4 1 188.10 170.96 13.55 o 6 4 1 292.86 306.96 13.23 o 8 4 1 145.96 154.17 11.07 o 10 4 1 132.93 133.39 14.40 o 12 4 1 6.33 39.79 19.93 o 14 4 1 15.71 32.64 18.12 o 16 4 1 128.43 149.32 19.13 o 18 4 1 42.34 110.88 26.72 o -15 5 1 0.06 -11.83 47.61 o -13 5 1 10.06 17.00 24.33 o -11 5 1 1.18 25.42 27.43 o -9 5 1 402.82 366.09 19.63 o -7 5 1 26.04 50.17 36.45 o -5 5 1 275.18 239.57 18.30 o -3 5 1 143.98 177.95 23.62 o -1 5 1 32.81 40.86 14.45 o 1 5 1 6.03 34.56 14.15 o 3 5 1 11.56 35.32 14.47 o 5 5 1 0.05 36.26 15.49 o 7 5 1 69.97 128.04 17.96 o 9 5 1 314.15 344.48 24.51 o 11 5 1 1.49 27.38 22.95 o 13 5 1 19.96 84.22 23.66 o 15 5 1 26.89 64.39 32.33 o -8 6 1 85.57 130.61 25.07 o -6 6 1 101.31 146.00 20.72 o -4 6 1 1.26 6.00 23.43 o -2 6 1 35.01 58.86 32.05 o 0 6 1 59.98 157.13 30.63 o 2 6 1 14.26 1.38 32.55 o 4 6 1 76.37 129.88 24.15 o 6 6 1 64.51 118.47 34.52 o 8 6 1 11.98 42.13 28.62 o -26 0 2 0.58 60.96 35.84 o -24 0 2 202.81 177.01 26.97 o -22 0 2 876.05 835.16 45.36 o -20 0 2 430.30 361.31 30.48 o -18 0 2 1147.30 1152.76 46.72 o -16 0 2 17.59 44.68 15.00 o -14 0 2 2621.01 3070.65 129.26 o -12 0 2 1809.63 1777.34 29.55 o -10 0 2 5966.43 5724.66 47.90 o -8 0 2 2085.59 2070.75 49.10 o -6 0 2 373.94 433.34 10.30 o -4 0 2 10646.94 9874.95 344.05 o 0 0 2 6763.55 6473.69 37.00 o 2 0 2 2918.91 2819.41 47.40 o 4 0 2 349.43 283.15 13.06 o 6 0 2 18444.29 18847.04 177.01 o 8 0 2 47.90 71.60 8.94 o 10 0 2 328.36 336.29 15.43 o 12 0 2 529.68 545.18 52.80 o 14 0 2 51.75 68.07 12.48 o 16 0 2 363.53 377.24 34.27 o 18 0 2 319.84 270.70 18.43 o 20 0 2 86.12 122.77 22.04 o 22 0 2 37.52 123.20 34.63 o 24 0 2 57.21 119.20 26.54 o -25 1 2 0.06 17.00 28.65 o -23 1 2 285.22 256.69 22.36 o -21 1 2 126.40 154.35 16.84 o -19 1 2 67.77 88.81 20.07 o -17 1 2 429.93 418.31 23.35 o -15 1 2 126.47 116.25 7.52 o -13 1 2 4449.45 4575.29 70.23 o -11 1 2 10587.28 11008.21 207.96 o -9 1 2 3492.85 3309.22 60.03 o -7 1 2 31.63 36.35 3.91 o -5 1 2 2662.75 2838.75 48.54 o -3 1 2 2648.03 2592.64 29.95 o -1 1 2 549.65 559.83 6.68 o 1 1 2 78.50 75.51 4.09 o 3 1 2 485.94 547.78 9.67 o 5 1 2 13006.19 12964.31 102.81 o 7 1 2 7126.23 7162.93 46.40 o 9 1 2 893.67 1013.95 17.69 o 11 1 2 993.85 1055.90 19.55 o 13 1 2 110.36 127.25 9.30 o 15 1 2 382.16 365.33 17.00 o 17 1 2 387.57 393.29 15.79 o 19 1 2 208.79 232.07 17.18 o 21 1 2 6.51 42.98 25.55 o 23 1 2 214.42 219.45 36.06 o -24 2 2 505.60 449.98 50.26 o -22 2 2 291.04 289.44 20.58 o -20 2 2 955.77 750.73 30.19 o -18 2 2 47.45 47.29 18.59 o -16 2 2 569.92 519.20 17.60 o -14 2 2 645.70 656.55 20.87 o -12 2 2 174.02 139.71 8.53 o -10 2 2 136.41 158.95 8.21 o -8 2 2 378.13 290.30 10.91 o -6 2 2 624.48 576.25 8.73 o -4 2 2 4608.74 4741.48 31.67 o -2 2 2 132.58 108.57 6.10 o 0 2 2 940.68 965.80 14.57 o 2 2 2 2470.86 2566.50 24.17 o 4 2 2 940.44 806.44 15.01 o 6 2 2 1466.60 1403.99 20.32 o 8 2 2 1.42 21.19 7.62 o 10 2 2 152.22 143.37 8.70 o 12 2 2 50.60 66.85 8.89 o 14 2 2 32.10 56.54 16.95 o 16 2 2 46.33 85.21 13.43 o 18 2 2 493.18 476.16 19.87 o 20 2 2 47.33 120.88 24.29 o 22 2 2 83.81 136.14 28.80 o -23 3 2 690.09 637.90 34.25 o -21 3 2 264.75 262.23 24.56 o -19 3 2 138.54 124.95 19.25 o -17 3 2 451.34 419.18 25.86 o -15 3 2 410.25 357.19 16.39 o -13 3 2 952.74 937.54 23.83 o -11 3 2 6.04 10.48 9.09 o -9 3 2 55.59 77.53 11.00 o -7 3 2 18.84 57.80 9.27 o -5 3 2 542.96 532.54 14.71 o -3 3 2 704.88 693.41 15.53 o -1 3 2 140.29 142.23 8.18 o 1 3 2 49.88 70.04 7.84 o 3 3 2 233.53 220.44 10.11 o 5 3 2 355.42 341.48 12.00 o 7 3 2 950.13 841.90 18.25 o 9 3 2 471.86 451.77 14.77 o 11 3 2 55.99 85.41 11.09 o 13 3 2 495.12 474.48 16.80 o 15 3 2 27.63 42.74 16.77 o 17 3 2 212.31 204.07 17.39 o 19 3 2 245.95 263.87 24.56 o 21 3 2 78.22 123.51 34.38 o -20 4 2 1.03 60.76 46.18 o -18 4 2 6.40 35.60 32.80 o -16 4 2 418.40 366.47 32.30 o -14 4 2 0.16 -2.70 20.50 o -12 4 2 306.55 290.18 18.13 o -10 4 2 3727.13 3631.13 49.50 o -8 4 2 1.36 6.12 14.48 o -6 4 2 7.94 33.73 10.78 o -4 4 2 698.18 764.26 18.60 o -2 4 2 153.68 160.46 10.60 o 0 4 2 26.08 47.81 10.69 o 2 4 2 562.11 598.48 16.84 o 4 4 2 112.40 115.13 10.66 o 6 4 2 1319.54 1238.66 24.68 o 8 4 2 1260.31 1240.60 25.53 o 10 4 2 96.92 128.63 12.86 o 12 4 2 792.84 779.71 26.47 o 14 4 2 15.18 40.67 18.94 o 16 4 2 23.43 83.48 19.97 o 18 4 2 125.41 130.91 24.49 o -15 5 2 7.97 13.84 26.63 o -13 5 2 0.81 -12.21 23.17 o -11 5 2 461.29 437.19 26.01 o -9 5 2 176.97 184.55 16.18 o -7 5 2 759.31 654.50 24.62 o -5 5 2 145.25 115.02 12.54 o -3 5 2 103.09 120.76 15.43 o -1 5 2 0.00 16.18 25.51 o 1 5 2 6.77 28.65 13.88 o 3 5 2 22.87 55.11 15.35 o 5 5 2 25.14 36.83 15.48 o 7 5 2 59.58 68.49 16.69 o 9 5 2 54.01 97.82 19.46 o 11 5 2 66.56 138.11 37.21 o 13 5 2 3.52 53.09 23.45 o -8 6 2 38.97 9.60 27.92 o -6 6 2 70.81 112.50 26.19 o -4 6 2 34.45 90.09 23.18 o -2 6 2 21.10 21.92 21.42 o 0 6 2 24.71 82.35 28.02 o 2 6 2 20.23 13.36 28.73 o 4 6 2 71.34 71.20 29.18 o 6 6 2 65.13 129.26 30.20 o -25 1 3 85.65 134.06 24.55 o -23 1 3 307.18 239.58 26.11 o -21 1 3 40.14 70.40 20.50 o -19 1 3 59.41 83.98 26.97 o -17 1 3 422.53 435.52 33.16 o -15 1 3 874.76 946.77 15.82 o -13 1 3 3947.82 4097.60 67.84 o -11 1 3 197.66 194.74 7.00 o -9 1 3 29.53 50.96 9.03 o -7 1 3 135.56 173.19 4.22 o -5 1 3 3657.74 3457.73 39.69 o -3 1 3 36224.16 33189.29 272.22 o -1 1 3 18421.56 17886.74 176.51 o 1 1 3 10664.68 10705.15 125.89 o 3 1 3 5152.01 5198.77 47.95 o 5 1 3 1371.65 1403.04 17.47 o 7 1 3 541.71 477.33 12.09 o 9 1 3 634.34 649.22 14.91 o 11 1 3 22.79 46.24 10.38 o 13 1 3 2176.26 2186.22 44.51 o 15 1 3 1045.05 1184.28 37.03 o 17 1 3 90.26 117.16 13.91 o 19 1 3 0.90 20.90 17.57 o 21 1 3 109.27 128.99 31.14 o 23 1 3 58.60 130.95 31.77 o -24 2 3 0.17 -19.26 34.84 o -22 2 3 424.14 476.63 24.84 o -20 2 3 79.79 96.00 14.56 o -18 2 3 147.94 152.80 14.12 o -16 2 3 235.45 230.64 12.79 o -14 2 3 0.59 16.87 10.11 o -12 2 3 1969.69 1981.23 24.89 o -10 2 3 2323.21 2450.33 50.06 o -8 2 3 618.98 731.96 9.76 o -6 2 3 281.47 329.98 7.66 o -4 2 3 563.40 538.36 11.02 o -2 2 3 332.70 329.89 8.56 o 0 2 3 82.05 90.89 5.91 o 2 2 3 5964.32 6114.81 46.74 o 4 2 3 2942.56 2929.19 37.28 o 6 2 3 51.36 61.47 7.64 o 8 2 3 112.84 155.45 11.57 o 10 2 3 10.82 32.91 8.57 o 12 2 3 50.37 85.54 11.99 o 14 2 3 225.22 229.07 11.74 o 16 2 3 131.58 126.19 12.20 o 18 2 3 49.06 76.95 18.86 o 20 2 3 28.11 66.83 22.71 o 22 2 3 6.54 25.81 25.40 o -23 3 3 57.52 102.30 31.56 o -21 3 3 177.13 170.44 20.08 o -19 3 3 15.28 -20.90 20.90 o -17 3 3 96.09 125.97 24.38 o -15 3 3 0.57 -10.57 31.59 o -13 3 3 28.81 47.42 14.06 o -11 3 3 812.07 700.16 19.78 o -9 3 3 1216.15 1248.52 19.15 o -7 3 3 528.37 510.21 15.18 o -5 3 3 76.82 87.31 8.32 o -3 3 3 1283.40 1274.52 20.47 o -1 3 3 27.67 39.53 7.75 o 1 3 3 417.35 494.55 14.39 o 3 3 3 1473.26 1453.53 26.23 o 5 3 3 94.83 113.75 8.31 o 7 3 3 2714.45 2665.77 49.52 o 9 3 3 716.14 731.32 18.62 o 11 3 3 30.82 60.50 11.77 o 13 3 3 354.57 281.74 13.54 o 15 3 3 254.44 236.85 15.28 o 17 3 3 162.64 164.85 18.81 o 19 3 3 0.18 30.68 27.05 o -20 4 3 4.21 44.68 26.02 o -18 4 3 0.34 74.60 25.40 o -16 4 3 50.75 93.22 26.50 o -14 4 3 148.59 135.58 16.84 o -12 4 3 875.10 812.19 24.74 o -10 4 3 918.54 920.27 24.92 o -8 4 3 27.41 33.13 14.00 o -6 4 3 118.91 149.27 9.94 o -4 4 3 19.73 45.40 10.17 o -2 4 3 389.18 369.60 13.98 o 0 4 3 288.58 241.06 16.26 o 2 4 3 138.92 108.18 9.66 o 4 4 3 24.17 69.90 12.06 o 6 4 3 6.12 22.41 11.84 o 8 4 3 254.01 283.52 13.85 o 10 4 3 51.41 85.02 14.15 o 12 4 3 11.62 25.97 14.91 o 14 4 3 0.30 20.74 17.92 o 16 4 3 5.78 21.59 19.93 o 18 4 3 34.77 74.52 30.11 o -17 5 3 7.54 10.67 28.96 o -15 5 3 20.73 24.63 24.33 o -13 5 3 45.03 56.36 44.93 o -11 5 3 0.85 12.32 24.37 o -9 5 3 204.30 185.45 16.83 o -7 5 3 12.82 46.14 17.96 o -5 5 3 326.14 314.53 16.23 o -3 5 3 495.11 486.53 21.22 o -1 5 3 16.46 41.61 24.04 o 1 5 3 123.56 161.29 21.07 o 3 5 3 31.80 57.83 17.84 o 5 5 3 48.71 102.02 16.97 o 7 5 3 0.05 15.22 18.04 o 9 5 3 20.56 29.56 25.54 o 11 5 3 12.90 15.20 26.10 o 13 5 3 1.55 29.70 27.84 o -8 6 3 18.98 97.37 30.10 o -6 6 3 41.66 111.54 31.22 o -4 6 3 4.36 2.27 22.77 o -2 6 3 2.64 44.92 22.55 o 0 6 3 6.81 6.23 22.38 o 2 6 3 0.00 11.67 30.16 o 4 6 3 106.33 187.31 25.40 o 6 6 3 93.64 145.66 20.95 o -26 0 4 149.68 162.91 26.90 o -24 0 4 318.91 269.09 29.83 o -22 0 4 2200.05 1803.90 62.46 o -20 0 4 23.78 46.86 27.33 o -18 0 4 234.52 254.76 16.46 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