#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209264.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_2209264_Fobs loop_ _publ_author_name 'Umbreen, Sumaira' 'Foro, Sabine' 'Schmidt, Boris' _publ_section_title ; (S)-4-[2-(3-Cyanobenzamido)-3-hydroxypropyl]phenyl 3-cyanobenzoate ; _journal_coeditor_code NC2015 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2551 _journal_page_last o2552 _journal_volume 62 _journal_year 2006 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.190 _cell_angle_gamma 90.000 _cell_length_a 32.6650 _cell_length_b 4.7780 _cell_length_c 15.0150 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file nc2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LD943 C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.08 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 8 0 0 232.84 183.16 24.11 o 10 0 0 3755.11 3662.57 166.68 o 12 0 0 55.29 76.28 11.74 o 14 0 0 12760.04 13294.23 443.53 o 16 0 0 1333.34 1393.04 21.00 o 18 0 0 116.33 133.94 24.25 o 20 0 0 16.96 33.43 15.39 o 22 0 0 56.67 52.96 20.45 o 24 0 0 12.24 27.27 21.84 o 26 0 0 92.42 94.05 53.58 o 28 0 0 157.21 103.94 46.46 o 30 0 0 81.31 97.16 47.66 o 32 0 0 9.90 31.53 40.58 o 34 0 0 19.42 63.01 59.62 o 36 0 0 8.06 19.19 35.32 o 1 1 0 15254.78 13612.30 145.54 o 3 1 0 2838.81 2592.63 34.32 o 5 1 0 2322.69 2200.75 31.72 o 7 1 0 261.54 265.82 11.57 o 9 1 0 274.95 254.36 12.59 o 11 1 0 105.79 112.90 12.82 o 13 1 0 1259.89 1383.83 29.29 o 15 1 0 672.46 624.78 15.20 o 17 1 0 507.66 492.45 17.31 o 19 1 0 590.65 561.96 24.41 o 21 1 0 51.87 44.15 12.60 o 23 1 0 6.69 20.22 11.25 o 25 1 0 318.01 285.54 25.56 o 27 1 0 199.05 167.31 25.54 o 29 1 0 64.08 38.85 19.38 o 31 1 0 40.36 44.20 23.62 o 33 1 0 12.38 27.71 31.94 o 35 1 0 6.39 45.74 32.14 o 37 1 0 1.39 62.70 78.87 o 0 2 0 886.91 910.38 23.03 o 2 2 0 1464.34 1399.50 27.65 o 4 2 0 1486.31 1446.54 25.45 o 6 2 0 128.19 128.32 10.44 o 8 2 0 872.37 886.26 23.86 o 10 2 0 247.34 230.53 15.16 o 12 2 0 1966.62 2111.28 31.89 o 14 2 0 58.42 48.72 14.92 o 16 2 0 108.56 108.71 17.48 o 18 2 0 85.82 95.17 18.23 o 20 2 0 81.29 86.02 23.23 o 22 2 0 558.13 538.71 39.21 o 24 2 0 284.84 259.35 33.84 o 26 2 0 53.14 52.69 27.71 o 28 2 0 95.46 57.00 22.55 o 30 2 0 17.99 31.64 24.35 o 32 2 0 13.28 31.52 23.29 o 34 2 0 0.31 39.21 30.99 o 1 3 0 1109.09 1123.36 24.22 o 3 3 0 543.75 524.24 18.75 o 5 3 0 102.47 95.95 16.55 o 7 3 0 165.00 177.07 19.51 o 9 3 0 175.11 178.26 18.65 o 11 3 0 89.46 84.76 20.79 o 13 3 0 336.96 299.06 26.57 o 15 3 0 555.19 609.91 36.19 o 17 3 0 138.82 128.80 23.47 o 19 3 0 66.76 51.17 22.16 o 21 3 0 212.45 204.29 36.50 o 23 3 0 44.92 29.99 20.76 o 25 3 0 36.11 54.23 30.21 o 27 3 0 84.26 53.30 49.35 o 29 3 0 50.76 47.83 44.76 o 31 3 0 3.34 71.01 39.20 o 0 4 0 475.99 494.58 48.97 o 2 4 0 52.49 49.82 16.65 o 4 4 0 17.47 19.97 14.10 o 6 4 0 71.04 44.09 16.07 o 8 4 0 243.38 251.48 27.49 o 10 4 0 17.40 16.57 16.41 o 12 4 0 348.36 476.53 53.04 o 14 4 0 258.71 236.51 44.01 o 16 4 0 106.05 64.26 32.37 o 18 4 0 18.05 17.34 27.45 o 20 4 0 34.42 38.45 32.70 o 22 4 0 1.09 46.37 38.78 o 24 4 0 25.12 41.23 32.94 o 26 4 0 20.21 38.75 62.99 o 1 5 0 39.59 56.11 27.48 o 3 5 0 116.84 88.27 26.97 o 5 5 0 5.78 24.43 22.19 o 7 5 0 3.80 29.50 23.71 o 9 5 0 37.57 49.89 30.39 o 11 5 0 146.56 156.72 38.74 o 13 5 0 0.15 44.72 39.30 o 15 5 0 21.39 51.52 38.79 o 17 5 0 31.70 68.38 42.48 o 19 5 0 6.49 31.50 38.37 o -38 0 1 25.44 43.31 62.57 o -36 0 1 96.85 79.69 42.23 o -34 0 1 12.38 25.56 27.69 o -32 0 1 27.77 38.09 45.90 o -30 0 1 24.17 36.67 40.59 o -28 0 1 15.62 16.86 21.95 o -26 0 1 28.66 57.53 40.44 o -24 0 1 374.01 422.18 37.59 o -22 0 1 19.09 19.67 17.73 o -20 0 1 426.50 441.92 26.59 o -18 0 1 46.39 41.51 15.72 o -16 0 1 89.19 81.43 17.26 o -14 0 1 1726.65 1755.67 37.79 o -12 0 1 433.02 422.54 19.76 o -10 0 1 1869.72 1824.36 43.52 o -8 0 1 4086.46 3975.53 63.25 o 6 0 1 11.65 9.19 7.83 o 8 0 1 2908.78 2926.18 55.46 o 10 0 1 8740.71 8900.85 133.79 o 12 0 1 9.29 36.34 10.53 o 14 0 1 4157.96 4185.78 104.12 o 16 0 1 105.45 113.81 14.93 o 18 0 1 411.32 480.29 27.32 o 20 0 1 175.90 149.64 21.89 o 22 0 1 59.17 49.68 23.99 o 24 0 1 38.07 46.76 25.38 o 26 0 1 2.07 20.10 22.93 o 28 0 1 43.60 53.77 34.37 o 30 0 1 5.08 21.56 24.94 o 32 0 1 12.82 37.73 46.54 o 34 0 1 12.89 77.16 54.29 o 36 0 1 1.23 47.80 48.37 o -37 1 1 1.47 26.26 29.18 o -35 1 1 15.89 36.40 28.91 o -33 1 1 0.32 19.99 21.05 o -31 1 1 130.60 126.63 33.13 o -29 1 1 326.39 321.10 34.63 o -27 1 1 276.20 229.38 26.55 o -25 1 1 122.27 125.64 20.92 o -23 1 1 166.36 165.56 20.65 o -21 1 1 488.73 516.13 26.32 o -19 1 1 18.75 18.51 9.16 o -17 1 1 467.30 464.17 22.66 o -15 1 1 631.09 694.48 22.41 o -13 1 1 3676.91 3765.28 43.35 o -11 1 1 2599.42 2635.51 29.84 o -9 1 1 4470.26 4371.88 56.02 o -7 1 1 13702.55 13318.03 133.29 o -5 1 1 23432.19 22200.42 178.79 o -3 1 1 958.54 895.18 16.06 o -1 1 1 9426.83 9005.59 62.36 o 1 1 1 17898.50 15703.24 53.73 o 3 1 1 1811.65 1707.68 21.16 o 5 1 1 6.93 7.65 5.08 o 7 1 1 1573.13 1466.93 19.38 o 9 1 1 1876.74 1852.27 21.98 o 11 1 1 411.60 407.76 11.66 o 13 1 1 4856.16 5006.35 81.28 o 15 1 1 529.17 512.12 15.95 o 17 1 1 203.27 210.75 16.74 o 19 1 1 101.17 106.87 19.83 o 21 1 1 224.49 203.72 21.94 o 23 1 1 720.58 732.46 35.15 o 25 1 1 286.93 291.76 25.48 o 27 1 1 14.26 33.21 16.88 o 29 1 1 39.31 48.75 21.33 o 31 1 1 6.49 16.21 24.52 o 33 1 1 3.09 9.10 24.85 o 35 1 1 1.06 21.45 26.18 o -36 2 1 13.34 66.32 44.19 o -34 2 1 0.19 18.46 24.21 o -32 2 1 10.85 39.43 26.34 o -30 2 1 43.75 45.84 20.72 o -28 2 1 422.77 399.66 40.05 o -26 2 1 591.37 754.53 83.09 o -24 2 1 3.59 23.15 21.45 o -22 2 1 191.47 156.58 33.00 o -20 2 1 590.28 538.28 28.83 o -18 2 1 680.20 689.70 35.89 o -16 2 1 423.35 420.77 28.91 o -14 2 1 955.15 975.14 31.34 o -12 2 1 411.58 402.08 17.98 o -10 2 1 435.08 423.83 21.50 o -8 2 1 753.46 762.37 20.62 o -6 2 1 361.62 369.17 13.12 o -4 2 1 2346.33 2300.96 41.08 o -2 2 1 969.86 1008.13 23.29 o 0 2 1 223.31 242.71 12.44 o 2 2 1 3807.18 4013.51 50.17 o 4 2 1 880.79 856.66 23.99 o 6 2 1 1802.60 1799.43 41.66 o 8 2 1 209.99 215.53 13.37 o 10 2 1 17.15 32.61 10.35 o 12 2 1 332.83 319.22 16.62 o 14 2 1 20.93 46.33 13.89 o 16 2 1 212.47 181.77 19.30 o 18 2 1 170.06 187.41 18.66 o 20 2 1 146.80 135.89 22.77 o 22 2 1 63.57 68.40 23.49 o 24 2 1 70.49 63.40 23.15 o 26 2 1 265.19 237.04 41.15 o 28 2 1 71.87 78.07 27.03 o 30 2 1 12.35 52.45 26.53 o 32 2 1 10.06 47.90 30.68 o 34 2 1 0.51 39.47 101.39 o -31 3 1 3.31 40.57 30.02 o -29 3 1 21.16 36.72 30.93 o -27 3 1 29.03 35.56 27.58 o -25 3 1 14.01 18.18 25.46 o -23 3 1 119.35 107.63 31.74 o -21 3 1 104.87 110.74 24.96 o -19 3 1 57.69 46.06 21.07 o -17 3 1 534.09 496.07 34.70 o -15 3 1 429.39 417.01 31.26 o -13 3 1 195.00 186.27 26.05 o -11 3 1 164.12 172.42 22.45 o -9 3 1 100.26 109.56 17.81 o -7 3 1 223.52 225.83 20.39 o -5 3 1 792.91 845.84 24.35 o -3 3 1 806.42 893.34 22.43 o -1 3 1 104.74 95.58 14.28 o 1 3 1 1597.87 1677.13 27.22 o 3 3 1 262.82 294.71 19.19 o 5 3 1 116.07 129.33 17.89 o 7 3 1 5.72 18.22 11.53 o 9 3 1 153.71 170.21 23.91 o 11 3 1 172.10 166.34 25.07 o 13 3 1 35.51 38.15 19.11 o 15 3 1 1136.16 1160.50 40.05 o 17 3 1 312.55 285.76 30.83 o 19 3 1 209.66 190.35 32.00 o 21 3 1 59.20 48.73 31.82 o 23 3 1 107.20 66.06 41.99 o 25 3 1 21.32 90.93 54.01 o 27 3 1 4.59 39.93 40.82 o 29 3 1 23.46 50.34 56.30 o 31 3 1 9.49 55.24 81.47 o -26 4 1 19.34 49.74 48.06 o -24 4 1 51.13 56.50 33.25 o -22 4 1 4.89 17.04 25.41 o -20 4 1 33.19 39.98 30.70 o -18 4 1 3.72 10.16 17.65 o -16 4 1 170.75 144.11 30.40 o -14 4 1 264.39 312.50 38.05 o -12 4 1 32.40 32.79 19.13 o -10 4 1 198.20 231.27 24.07 o -8 4 1 195.77 195.56 24.74 o -6 4 1 40.85 53.04 15.11 o -4 4 1 147.76 132.24 19.20 o -2 4 1 18.78 18.49 17.17 o 0 4 1 333.76 303.55 34.19 o 2 4 1 44.66 56.11 17.50 o 4 4 1 2.21 23.75 15.62 o 6 4 1 56.30 72.21 24.92 o 8 4 1 99.84 117.69 28.89 o 10 4 1 103.00 102.52 28.09 o 12 4 1 8.93 25.19 22.96 o 14 4 1 534.58 530.82 48.37 o 16 4 1 136.02 102.39 36.45 o 18 4 1 39.97 77.29 35.32 o 20 4 1 24.94 36.17 31.38 o 22 4 1 92.45 132.75 47.36 o 24 4 1 0.20 66.40 40.69 o 26 4 1 6.58 47.86 69.71 o -21 5 1 4.45 60.02 50.06 o -19 5 1 33.13 86.74 47.39 o -17 5 1 8.67 34.27 32.49 o -15 5 1 37.38 57.06 39.78 o -13 5 1 15.78 48.58 35.19 o -11 5 1 32.95 63.60 29.53 o -9 5 1 79.64 70.13 34.08 o -7 5 1 21.81 47.81 31.44 o -5 5 1 7.44 36.24 25.81 o -3 5 1 4.97 11.14 21.16 o -1 5 1 36.40 62.65 27.92 o 1 5 1 38.14 47.03 31.97 o 3 5 1 38.05 71.23 37.06 o 5 5 1 133.38 174.36 47.58 o 7 5 1 59.47 67.56 43.25 o 9 5 1 29.47 50.67 27.92 o 11 5 1 4.24 52.96 29.71 o 13 5 1 66.70 86.98 45.20 o 15 5 1 9.28 35.44 36.02 o 17 5 1 1.83 30.99 32.21 o 19 5 1 23.80 87.64 49.08 o -38 0 2 40.82 47.66 60.44 o -36 0 2 14.65 39.71 32.00 o -34 0 2 81.82 91.41 37.04 o -32 0 2 2.78 27.43 24.08 o -30 0 2 30.44 41.30 33.62 o -28 0 2 570.80 521.79 51.68 o -26 0 2 147.30 142.59 43.29 o -24 0 2 85.76 73.11 23.19 o -22 0 2 1306.75 1347.76 45.17 o -20 0 2 17.04 11.19 12.40 o -18 0 2 4.37 29.33 16.32 o -16 0 2 1436.91 1451.29 61.60 o -14 0 2 183.74 201.96 23.37 o -12 0 2 244.99 233.10 17.05 o -10 0 2 6563.20 6670.24 144.70 o -8 0 2 8626.78 8238.43 81.91 o 4 0 2 8470.53 7689.57 35.74 o 6 0 2 21562.35 21057.62 114.86 o 8 0 2 2408.31 2322.72 40.17 o 10 0 2 1434.51 1393.55 41.53 o 12 0 2 2544.35 2779.95 31.82 o 14 0 2 249.77 266.71 16.87 o 16 0 2 1429.78 1468.95 72.47 o 18 0 2 372.70 417.99 37.13 o 20 0 2 63.70 56.50 14.62 o 22 0 2 106.87 84.99 23.71 o 24 0 2 0.06 22.54 18.48 o 26 0 2 12.18 56.45 34.20 o 28 0 2 40.01 72.47 51.11 o 30 0 2 0.90 22.77 28.31 o 32 0 2 4.18 25.48 27.94 o 34 0 2 0.84 46.15 61.13 o -37 1 2 2.02 24.19 27.80 o -35 1 2 11.07 25.04 28.73 o -33 1 2 104.62 59.83 24.70 o -31 1 2 15.27 20.41 16.56 o -29 1 2 141.50 192.41 35.71 o -27 1 2 849.00 853.64 37.53 o -25 1 2 185.69 205.64 26.10 o -23 1 2 214.15 236.95 23.79 o -21 1 2 376.59 373.65 25.57 o -19 1 2 152.49 160.53 18.40 o -17 1 2 153.83 162.11 18.74 o -15 1 2 459.05 497.42 20.92 o -13 1 2 2570.72 2504.85 27.72 o -11 1 2 2556.23 2598.45 28.00 o -9 1 2 8208.09 7859.47 53.21 o -7 1 2 8283.76 8491.39 54.98 o -5 1 2 7706.65 7492.98 38.75 o -3 1 2 2082.08 2041.70 19.44 o -1 1 2 17009.53 16378.56 74.07 o 1 1 2 2400.83 2407.80 25.75 o 3 1 2 8361.84 8061.95 58.48 o 5 1 2 5668.98 5849.04 47.16 o 7 1 2 21.48 26.53 6.27 o 9 1 2 1989.18 2004.29 18.78 o 11 1 2 1216.36 1309.76 20.65 o 13 1 2 1047.28 1054.78 18.43 o 15 1 2 88.08 77.90 11.37 o 17 1 2 617.23 593.49 21.57 o 19 1 2 154.80 133.93 19.29 o 21 1 2 22.69 32.99 14.69 o 23 1 2 57.59 71.16 17.38 o 25 1 2 7.72 16.23 12.73 o 27 1 2 135.97 140.15 23.95 o 29 1 2 34.93 29.42 17.29 o 31 1 2 10.14 33.11 24.02 o 33 1 2 11.65 21.01 29.44 o 35 1 2 19.33 35.45 47.65 o -36 2 2 41.49 36.83 35.43 o -34 2 2 11.77 36.67 25.47 o -32 2 2 2.39 34.27 23.67 o -30 2 2 72.81 104.01 30.88 o -28 2 2 188.60 155.99 31.02 o -26 2 2 80.66 82.07 22.43 o -24 2 2 53.05 61.09 22.40 o -22 2 2 342.68 316.49 28.56 o -20 2 2 608.57 636.80 34.38 o -18 2 2 153.25 191.22 27.39 o -16 2 2 356.23 352.44 28.15 o -14 2 2 1135.82 1167.72 25.40 o -12 2 2 1729.88 1742.86 24.31 o -10 2 2 4470.70 4559.22 95.12 o -8 2 2 358.05 344.12 12.16 o -6 2 2 1692.50 1741.75 22.80 o -4 2 2 1390.22 1316.11 20.36 o -2 2 2 2050.40 2207.02 22.84 o 0 2 2 76.06 76.16 8.99 o 2 2 2 538.77 560.06 18.05 o 4 2 2 93.00 99.62 12.06 o 6 2 2 175.33 186.23 14.25 o 8 2 2 13.78 17.94 6.48 o 10 2 2 460.40 464.85 18.75 o 12 2 2 169.77 172.56 14.95 o 14 2 2 151.48 160.66 17.61 o 16 2 2 337.06 306.21 19.19 o 18 2 2 27.31 36.27 16.24 o 20 2 2 131.62 139.89 22.71 o 22 2 2 77.39 114.49 27.03 o 24 2 2 148.40 148.90 31.86 o 26 2 2 184.78 105.09 44.13 o 28 2 2 10.32 22.37 24.56 o 30 2 2 83.51 63.04 31.68 o 32 2 2 8.56 40.01 31.60 o -33 3 2 7.01 26.12 35.47 o -31 3 2 20.01 49.68 30.69 o -29 3 2 76.29 75.25 33.97 o -27 3 2 137.14 137.53 46.30 o -25 3 2 65.04 54.18 31.62 o -23 3 2 84.75 53.97 23.22 o -21 3 2 110.11 111.72 31.07 o -19 3 2 285.13 291.24 32.53 o -17 3 2 505.11 477.30 34.05 o -15 3 2 221.91 204.60 27.80 o -13 3 2 527.85 544.30 34.50 o -11 3 2 255.99 252.36 21.77 o -9 3 2 14.68 20.03 10.78 o -7 3 2 664.76 645.72 23.86 o -5 3 2 716.03 706.91 21.49 o -3 3 2 1447.15 1492.69 27.20 o -1 3 2 426.32 441.71 17.73 o 1 3 2 606.71 627.44 24.82 o 3 3 2 230.83 240.41 20.31 o 5 3 2 287.74 269.65 23.94 o 7 3 2 231.45 216.74 19.95 o 9 3 2 297.17 300.65 20.68 o 11 3 2 860.72 847.98 34.21 o 13 3 2 228.86 226.26 26.15 o 15 3 2 1551.76 1511.24 42.43 o 17 3 2 240.94 214.74 29.74 o 19 3 2 41.84 34.11 22.30 o 21 3 2 40.41 52.30 27.66 o 23 3 2 44.27 63.11 38.30 o 25 3 2 55.50 97.73 52.18 o 27 3 2 45.94 70.37 52.14 o 29 3 2 107.38 193.35 72.99 o -28 4 2 7.71 46.06 86.79 o -26 4 2 21.72 48.43 64.21 o -24 4 2 2.28 45.54 33.58 o -22 4 2 22.80 34.36 31.19 o -20 4 2 4.70 30.02 26.22 o -18 4 2 18.77 32.60 26.22 o -16 4 2 185.53 202.14 36.42 o -14 4 2 27.91 27.43 20.05 o -12 4 2 112.19 131.17 28.65 o -10 4 2 0.27 18.41 13.84 o -8 4 2 70.32 85.23 18.54 o -6 4 2 232.12 242.22 24.20 o -4 4 2 64.53 68.11 19.38 o -2 4 2 152.72 153.40 31.80 o 0 4 2 241.90 206.12 31.58 o 2 4 2 219.63 229.06 32.83 o 4 4 2 122.77 106.23 25.85 o 6 4 2 75.31 64.29 20.22 o 8 4 2 136.84 127.38 30.24 o 10 4 2 305.70 348.32 44.16 o 12 4 2 17.29 61.97 27.86 o 14 4 2 588.26 594.25 50.30 o 16 4 2 151.41 146.01 39.54 o 18 4 2 23.92 61.40 41.89 o 20 4 2 45.65 57.09 38.12 o 22 4 2 3.99 28.65 35.67 o 24 4 2 46.45 69.73 54.58 o -21 5 2 8.35 39.41 75.45 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