#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217564.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_2217564_Fobs loop_ _publ_author_name 'Lu, Wen-Chang' 'Cao, Jun' 'Cheng, Chen' 'Yu, Guang-Ao' 'Liu, Sheng-Hua' _publ_section_title ; (+)-N-[2-(4-Chlorophenyl)propanoyl]bornane-10,2-sultam ; _journal_coeditor_code IS2250 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o454 _journal_volume 64 _journal_year 2008 _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 107.433 _cell_angle_gamma 90.000 _cell_length_a 21.0863 _cell_length_b 7.7948 _cell_length_c 12.1020 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file is2250Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070921dm in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.65 _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 1 -9 0 22.30 15.62 7.84 o 3 -9 0 97.99 131.81 21.71 o 5 -9 0 68.14 63.33 16.56 o 7 -9 0 19.25 41.18 14.10 o 0 -8 0 226.36 214.16 22.38 o 2 -8 0 35.43 42.74 12.76 o 4 -8 0 37.46 56.39 13.43 o 6 -8 0 34.42 46.99 12.31 o 8 -8 0 3.85 13.43 8.73 o 10 -8 0 123.40 162.02 19.69 o 12 -8 0 124.72 166.04 22.60 o 14 -8 0 79.20 67.13 16.34 o 1 -7 0 192.98 195.57 9.82 o 3 -7 0 536.91 541.17 20.01 o 5 -7 0 310.96 376.31 16.85 o 7 -7 0 32.77 49.68 11.64 o 9 -7 0 87.36 72.73 14.10 o 11 -7 0 189.50 178.80 19.47 o 13 -7 0 95.61 97.34 17.68 o 15 -7 0 215.25 237.21 23.27 o 17 -7 0 30.20 55.05 14.77 o 0 -6 0 1392.47 1351.40 38.49 o 2 -6 0 558.83 520.73 25.06 o 4 -6 0 1260.14 1173.07 26.58 o 6 -6 0 10.00 13.06 4.14 o 8 -6 0 14.30 16.56 6.71 o 10 -6 0 141.24 129.57 15.22 o 12 -6 0 59.81 59.75 13.20 o 14 -6 0 77.34 83.69 16.56 o 16 -6 0 596.32 550.05 35.13 o 18 -6 0 126.87 129.12 21.04 o 20 -6 0 6.61 13.20 9.17 o 1 -5 0 569.14 615.39 23.72 o 3 -5 0 161.29 168.06 13.43 o 5 -5 0 487.72 480.06 15.56 o 7 -5 0 115.61 99.10 7.61 o 9 -5 0 251.99 274.58 19.92 o 11 -5 0 816.92 787.48 34.69 o 13 -5 0 202.78 220.65 19.92 o 15 -5 0 172.08 204.31 20.59 o 17 -5 0 106.41 124.64 19.92 o 19 -5 0 247.11 217.29 22.83 o 21 -5 0 5.58 11.64 8.50 o 2 -4 0 799.13 869.16 25.73 o 4 -4 0 480.58 486.52 13.79 o 6 -4 0 132.87 158.42 8.17 o 8 -4 0 608.07 640.78 15.40 o 10 -4 0 334.50 295.16 19.47 o 12 -4 0 173.17 156.42 15.44 o 14 -4 0 97.03 83.47 14.55 o 16 -4 0 747.06 644.71 34.91 o 18 -4 0 4.97 10.07 7.83 o 20 -4 0 109.81 82.35 17.68 o 22 -4 0 34.87 31.55 12.08 o 1 -3 0 840.40 876.54 21.71 o 3 -3 0 647.72 626.36 19.69 o 5 -3 0 2452.36 2682.31 27.31 o 7 -3 0 2461.01 2646.88 26.42 o 9 -3 0 147.77 132.72 5.89 o 11 -3 0 849.53 775.62 30.88 o 13 -3 0 72.71 66.46 12.08 o 15 -3 0 603.39 627.25 32.00 o 17 -3 0 22.16 22.60 9.62 o 19 -3 0 341.32 297.18 25.29 o 21 -3 0 36.48 41.18 12.31 o 23 -3 0 16.95 0.00 11.86 o 2 -2 0 267.95 281.07 10.97 o 4 -2 0 2187.04 2304.54 23.50 o 6 -2 0 4497.77 5192.77 46.55 o 8 -2 0 191.85 190.88 12.98 o 10 -2 0 343.26 360.06 19.24 o 12 -2 0 351.35 356.03 20.81 o 14 -2 0 287.12 264.28 19.92 o 16 -2 0 871.28 800.01 36.48 o 18 -2 0 63.69 57.51 14.32 o 20 -2 0 346.00 310.61 26.63 o 22 -2 0 84.93 90.85 19.47 o 24 -2 0 28.26 21.93 16.56 o 1 -1 0 14433.75 16136.02 87.50 o 3 -1 0 1137.93 1184.04 11.63 o 5 -1 0 954.05 925.65 10.91 o 7 -1 0 7124.00 7726.34 157.20 o 9 -1 0 4707.21 5177.47 65.57 o 11 -1 0 1530.15 1404.65 35.02 o 13 -1 0 250.64 236.56 11.64 o 15 -1 0 989.96 1039.90 38.71 o 17 -1 0 71.23 44.53 12.08 o 19 -1 0 518.44 449.57 29.99 o 21 -1 0 227.28 209.68 23.05 o 23 -1 0 66.80 78.99 19.92 o 25 -1 0 76.16 69.37 22.15 o 2 0 0 3202.96 3597.33 124.98 o 4 0 0 256.94 260.38 6.12 o 6 0 0 2649.68 2966.54 25.36 o 8 0 0 836.87 971.48 32.90 o 10 0 0 105.72 74.39 5.96 o 12 0 0 17.28 20.77 4.17 o 14 0 0 0.16 5.39 3.24 o 16 0 0 1172.05 1227.03 27.55 o 18 0 0 152.08 142.32 17.68 o 20 0 0 507.29 548.03 33.12 o 22 0 0 17.62 21.26 12.31 o 24 0 0 6.73 24.17 15.89 o 1 1 0 14433.75 15829.22 139.19 o 3 1 0 1137.93 913.16 216.95 o 5 1 0 954.05 962.25 21.04 o 7 1 0 7123.99 7764.43 112.00 o 9 1 0 4707.21 5157.12 122.97 o 11 1 0 1530.15 1348.18 49.68 o 13 1 0 250.64 240.27 11.61 o 15 1 0 989.96 1039.16 31.66 o 17 1 0 71.23 63.61 11.97 o 19 1 0 518.44 527.01 21.00 o 21 1 0 227.28 229.37 23.27 o 23 1 0 66.80 71.83 19.02 o 25 1 0 76.16 110.10 24.84 o 0 2 0 69508.80 72871.13 435.25 o 2 2 0 267.95 275.48 8.73 o 4 2 0 2187.04 2281.63 34.13 o 6 2 0 4497.77 5021.16 39.47 o 8 2 0 191.85 173.00 62.43 o 10 2 0 343.26 220.83 186.41 o 12 2 0 351.35 336.87 17.57 o 14 2 0 287.12 219.91 12.10 o 16 2 0 871.28 835.90 24.76 o 18 2 0 63.69 52.17 8.86 o 20 2 0 346.00 347.74 18.41 o 22 2 0 84.93 117.77 13.85 o 24 2 0 28.26 24.17 15.89 o 1 3 0 840.40 820.80 14.08 o 3 3 0 647.72 613.32 11.34 o 5 3 0 2452.36 2646.63 46.10 o 7 3 0 2461.01 2521.21 61.87 o 9 3 0 147.77 135.70 8.60 o 11 3 0 849.53 834.94 21.59 o 13 3 0 72.71 59.04 7.80 o 15 3 0 603.39 607.78 30.88 o 17 3 0 22.16 24.55 12.42 o 19 3 0 341.32 327.37 18.04 o 21 3 0 36.48 57.77 10.60 o 23 3 0 16.95 19.83 7.86 o 0 4 0 8965.44 9513.74 79.44 o 2 4 0 799.13 852.22 16.45 o 4 4 0 480.58 506.01 28.42 o 6 4 0 132.87 136.51 13.20 o 8 4 0 608.07 628.15 27.75 o 10 4 0 334.50 362.51 14.94 o 12 4 0 173.17 178.59 12.98 o 14 4 0 97.03 115.60 11.23 o 16 4 0 747.06 780.76 26.06 o 18 4 0 4.97 8.19 5.38 o 20 4 0 109.81 136.61 14.72 o 22 4 0 34.87 41.78 17.57 o 1 5 0 569.14 592.56 15.92 o 3 5 0 161.29 149.39 39.39 o 5 5 0 487.72 461.66 23.72 o 7 5 0 115.61 96.45 13.87 o 9 5 0 251.99 275.70 21.26 o 11 5 0 816.92 789.27 36.25 o 13 5 0 202.78 196.93 19.69 o 15 5 0 172.08 214.51 14.53 o 17 5 0 106.41 107.13 12.72 o 19 5 0 247.11 253.09 24.84 o 21 5 0 5.58 0.22 8.50 o 0 6 0 1392.47 1291.88 36.70 o 2 6 0 558.83 496.34 24.84 o 6 6 0 10.00 16.78 8.73 o 8 6 0 14.30 24.17 9.62 o 10 6 0 141.24 147.69 19.47 o 12 6 0 59.81 56.39 14.32 o 14 6 0 77.34 90.63 18.13 o 16 6 0 596.32 593.46 37.15 o 18 6 0 126.87 127.78 21.04 o 20 6 0 6.61 7.83 9.17 o 1 7 0 192.98 214.16 18.57 o 3 7 0 536.91 532.37 28.87 o 5 7 0 310.96 0.00 5.15 o 7 7 0 32.77 39.39 11.86 o 9 7 0 87.36 72.50 16.11 o 11 7 0 189.50 211.92 23.05 o 13 7 0 95.61 123.75 21.71 o 15 7 0 215.25 232.95 28.42 o 17 7 0 30.20 14.99 16.11 o 4 8 0 37.46 41.40 12.53 o 6 8 0 34.42 2.46 6.71 o 8 8 0 3.85 0.00 9.40 o 10 8 0 123.40 192.45 25.96 o 12 8 0 124.72 145.01 25.29 o 14 8 0 79.20 54.60 21.04 o 7 9 0 19.25 0.00 9.62 o 9 9 0 31.42 46.99 18.57 o -11 -9 1 34.99 48.56 15.66 o -9 -9 1 19.34 27.75 12.53 o -7 -9 1 56.37 51.92 15.44 o -5 -9 1 32.40 36.70 12.98 o -3 -9 1 30.95 28.64 12.31 o -1 -9 1 1.93 0.97 6.60 o 1 -9 1 71.71 90.63 18.57 o 9 -9 1 42.22 47.89 13.87 o -14 -8 1 118.08 142.26 38.60 o -12 -8 1 105.48 106.29 21.93 o -10 -8 1 184.59 178.80 21.71 o -8 -8 1 39.66 35.80 13.20 o -6 -8 1 39.13 46.99 14.10 o -4 -8 1 2.13 6.38 5.77 o -2 -8 1 9.18 12.98 10.07 o 0 -8 1 60.91 75.44 10.59 o 2 -8 1 103.04 126.97 17.68 o 4 -8 1 52.10 74.97 14.77 o 6 -8 1 125.87 134.49 19.24 o 8 -8 1 7.72 10.74 8.06 o 10 -8 1 34.01 53.93 14.32 o 12 -8 1 2.64 21.04 8.95 o 14 -8 1 23.96 50.57 13.65 o -17 -7 1 81.38 83.02 16.78 o -15 -7 1 75.23 95.11 17.68 o -13 -7 1 62.72 68.70 15.22 o -11 -7 1 140.28 148.81 17.45 o -9 -7 1 407.56 421.82 26.85 o -7 -7 1 45.08 49.46 11.19 o -5 -7 1 4.77 13.33 5.13 o -3 -7 1 178.74 174.95 12.09 o -1 -7 1 42.12 42.95 7.66 o 1 -7 1 369.98 405.03 19.36 o 3 -7 1 12.18 22.19 6.25 o 5 -7 1 77.48 87.48 10.09 o 7 -7 1 300.54 270.32 22.15 o 9 -7 1 265.91 292.93 24.17 o 11 -7 1 10.34 22.38 10.29 o 13 -7 1 52.19 56.62 14.77 o 15 -7 1 132.84 160.67 22.83 o 17 -7 1 19.04 19.69 9.62 o -20 -6 1 32.02 49.15 11.72 o -18 -6 1 38.44 57.96 14.99 o -16 -6 1 38.60 49.46 13.87 o -14 -6 1 181.77 196.48 19.92 o -12 -6 1 80.79 93.32 15.66 o -10 -6 1 632.92 527.22 28.42 o -8 -6 1 160.31 158.88 15.44 o -6 -6 1 22.39 13.20 4.35 o -4 -6 1 24.76 41.62 9.17 o -2 -6 1 16.62 15.58 5.15 o 0 -6 1 514.24 511.48 14.32 o 2 -6 1 521.19 471.71 23.16 o 4 -6 1 17.71 21.36 5.62 o 6 -6 1 574.64 564.35 29.76 o 8 -6 1 133.46 115.47 14.32 o 10 -6 1 310.61 342.83 24.84 o 12 -6 1 13.14 19.24 8.50 o 14 -6 1 179.11 169.18 19.24 o 16 -6 1 276.32 306.35 26.85 o 18 -6 1 30.74 30.43 10.97 o -21 -5 1 220.55 219.08 23.72 o -19 -5 1 28.25 17.68 9.85 o -17 -5 1 87.84 106.29 18.13 o -15 -5 1 47.55 35.58 11.19 o -13 -5 1 50.71 64.90 12.98 o -11 -5 1 214.65 196.93 17.23 o -9 -5 1 1021.50 930.92 34.46 o -7 -5 1 414.75 376.70 13.37 o -5 -5 1 338.51 362.75 19.24 o -3 -5 1 158.78 156.87 12.31 o -1 -5 1 231.31 254.66 14.99 o 1 -5 1 1594.05 1524.90 28.09 o 3 -5 1 5.22 13.21 2.71 o 5 -5 1 1116.77 1070.74 28.98 o 7 -5 1 738.12 700.95 33.68 o 9 -5 1 670.98 681.18 31.55 o 11 -5 1 371.29 347.53 23.94 o 13 -5 1 145.15 142.10 16.78 o 15 -5 1 49.96 67.58 14.99 o 17 -5 1 59.78 55.94 14.10 o 19 -5 1 205.21 227.36 23.27 o 21 -5 1 239.14 252.65 26.85 o -22 -4 1 79.38 123.97 21.26 o -20 -4 1 161.28 165.15 22.60 o -18 -4 1 101.65 108.98 18.35 o -16 -4 1 124.07 144.56 17.01 o -14 -4 1 624.52 620.54 31.33 o -12 -4 1 297.10 292.70 20.59 o -10 -4 1 862.43 795.98 30.88 o -8 -4 1 294.63 316.73 10.76 o -6 -4 1 1600.08 1658.87 38.04 o -4 -4 1 690.92 845.66 25.29 o -2 -4 1 779.28 793.97 22.83 o 0 -4 1 36.64 41.51 4.72 o 2 -4 1 2003.67 2040.26 36.85 o 4 -4 1 900.12 984.28 14.00 o 6 -4 1 1764.97 1833.21 34.01 o 8 -4 1 54.61 55.74 7.61 o 10 -4 1 384.31 403.03 23.72 o 12 -4 1 112.32 114.35 15.66 o 14 -4 1 827.85 749.66 36.25 o 16 -4 1 935.32 779.42 39.16 o 18 -4 1 8.16 13.20 7.61 o 20 -4 1 433.01 433.24 32.22 o 22 -4 1 174.67 166.27 25.29 o -23 -3 1 19.61 17.68 9.85 o -21 -3 1 277.14 244.59 24.17 o -19 -3 1 83.93 71.16 15.44 o -17 -3 1 408.83 320.00 24.39 o -15 -3 1 1475.22 1315.60 45.20 o -13 -3 1 689.23 634.41 29.32 o -11 -3 1 765.43 771.81 29.99 o -9 -3 1 3934.82 4177.50 63.55 o -7 -3 1 1809.74 1953.82 42.29 o -5 -3 1 6869.09 7694.19 71.39 o -3 -3 1 428.22 475.75 15.89 o -1 -3 1 2368.71 2600.53 34.01 o 1 -3 1 5359.82 5569.37 46.55 o 3 -3 1 1666.62 2039.12 18.00 o 5 -3 1 10436.55 11828.20 99.69 o 7 -3 1 1808.12 1902.43 32.34 o 9 -3 1 2147.53 2336.21 78.55 o 11 -3 1 447.85 403.92 23.05 o 13 -3 1 93.73 106.52 13.20 o 15 -3 1 482.81 424.06 27.30 o 17 -3 1 38.44 41.18 12.98 o 19 -3 1 223.08 224.45 23.27 o 21 -3 1 262.11 245.04 26.85 o 23 -3 1 18.63 11.64 15.44 o -24 -2 1 158.96 71.16 20.59 o -22 -2 1 6.04 24.39 13.20 o -20 -2 1 682.69 613.15 35.80 o -18 -2 1 472.11 425.85 27.97 o -16 -2 1 735.92 675.36 32.67 o -14 -2 1 307.71 284.20 19.92 o -12 -2 1 227.20 233.18 16.78 o -10 -2 1 2649.92 2816.26 51.69 o -8 -2 1 1211.51 1255.40 31.33 o -6 -2 1 572.74 579.81 18.80 o -4 -2 1 5266.22 5584.18 51.25 o -2 -2 1 6122.85 6967.58 50.57 o 0 -2 1 8417.61 8962.34 64.22 o 2 -2 1 2007.03 1946.20 16.19 o 4 -2 1 1828.49 2000.34 15.20 o 6 -2 1 2674.98 2830.24 60.31 o 8 -2 1 246.49 283.67 7.67 o 10 -2 1 106.08 96.22 5.35 o 12 -2 1 708.79 591.22 27.52 o 14 -2 1 41.93 57.51 12.31 o 16 -2 1 682.34 614.27 32.90 o 18 -2 1 14.23 30.21 11.41 o 20 -2 1 478.08 496.57 34.01 o 22 -2 1 124.42 133.60 23.72 o -23 -1 1 79.51 71.39 18.13 o -21 -1 1 170.82 176.11 21.26 o -19 -1 1 203.30 167.61 19.24 o -17 -1 1 361.40 317.09 23.72 o -15 -1 1 455.24 442.56 15.02 o -13 -1 1 20.78 25.05 5.15 o -11 -1 1 162.59 222.08 8.78 o -9 -1 1 9596.49 10567.21 81.57 o -7 -1 1 1110.32 1215.79 27.30 o -5 -1 1 11758.47 12743.54 78.77 o -3 -1 1 29114.91 30985.99 221.54 o -1 -1 1 851.29 968.41 10.34 o 1 -1 1 2287.85 2372.06 14.29 o 3 -1 1 1114.19 1227.95 30.35 o 5 -1 1 8754.69 9795.86 87.72 o 7 -1 1 701.93 679.78 17.79 o 9 -1 1 683.49 644.70 14.03 o 11 -1 1 22.06 27.52 4.22 o 13 -1 1 335.56 325.04 12.53 o 15 -1 1 6.97 12.76 7.61 o 17 -1 1 252.95 238.10 21.26 o 19 -1 1 65.85 45.87 13.43 o 21 -1 1 149.52 195.14 22.83 o 23 -1 1 70.57 58.85 18.80 o -26 0 1 212.59 181.93 29.09 o -24 0 1 192.65 209.01 28.20 o -22 0 1 26.78 38.49 13.87 o -20 0 1 1058.57 917.94 42.74 o -18 0 1 379.17 376.71 16.61 o -16 0 1 7.61 6.57 3.76 o -14 0 1 157.69 120.22 8.47 o -12 0 1 1.87 3.29 2.36 o -10 0 1 437.29 371.83 33.01 o -8 0 1 2703.99 3101.59 60.08 o -6 0 1 4672.38 4985.65 62.80 o -4 0 1 128.82 126.42 4.43 o -2 0 1 3773.09 3904.48 33.68 o 0 0 1 4059.01 4695.55 36.92 o 2 0 1 247.81 168.01 81.90 o 4 0 1 13414.33 15150.50 80.34 o 6 0 1 1081.97 1143.83 37.04 o 8 0 1 1665.33 1811.97 27.19 o 10 0 1 61.55 62.70 5.80 o 12 0 1 862.61 1000.00 21.67 o 14 0 1 7.64 9.14 3.81 o 16 0 1 520.31 503.75 18.47 o 18 0 1 62.05 74.07 15.22 o 20 0 1 277.80 250.41 23.94 o 22 0 1 34.11 52.14 15.89 o 24 0 1 251.32 283.53 32.00 o -25 1 1 610.52 706.47 46.32 o -23 1 1 79.51 95.33 20.14 o -21 1 1 170.82 194.24 21.71 o -19 1 1 203.30 196.10 13.25 o -17 1 1 361.40 342.85 15.85 o -15 1 1 455.24 458.30 17.08 o -13 1 1 20.78 12.77 3.95 o -11 1 1 162.59 207.51 9.88 o -9 1 1 9596.48 10521.53 62.46 o -7 1 1 1110.32 1234.23 14.34 o -5 1 1 11758.47 13022.79 133.29 o -3 1 1 29114.91 31493.68 717.40 o -1 1 1 851.29 917.94 13.65 o 1 1 1 2287.85 2527.65 26.85 o 3 1 1 1114.19 1191.76 18.24 o 5 1 1 8754.69 9425.42 103.16 o 7 1 1 701.93 613.76 68.25 o 9 1 1 683.48 650.30 22.60 o 11 1 1 22.06 31.99 5.71 o 13 1 1 335.56 341.15 14.08 o 15 1 1 6.97 4.97 4.19 o 17 1 1 252.95 277.25 14.97 o 19 1 1 65.85 82.53 14.88 o 21 1 1 149.52 193.79 21.93 o 23 1 1 70.57 79.22 20.59 o -24 2 1 158.96 155.75 25.96 o -22 2 1 6.04 9.29 6.80 o -20 2 1 682.69 694.71 25.54 o -18 2 1 472.11 427.85 18.90 o -16 2 1 735.92 700.77 22.63 o -14 2 1 307.71 268.36 22.38 o -12 2 1 227.20 225.08 11.39 o -10 2 1 2649.92 2881.28 45.32 o -8 2 1 1211.51 1331.53 22.61 o -6 2 1 572.74 587.15 13.81 o -4 2 1 5266.21 5586.28 51.25 o -2 2 1 6122.85 5671.19 1258.08 o 0 2 1 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