#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214770.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_2214770_Fobs loop_ _publ_author_name 'Yao, Zheng' 'Li, Zhi-Gang' 'Deng, Jian-Cheng' 'Xu, Jing-Wei' _publ_section_title ; tert-Butyl 3-(4-bromophenylsulfonyl)pyrrolidine-1-carboxylate ; _journal_coeditor_code KP2116 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3485 _journal_volume 63 _journal_year 2007 _space_group_IT_number 114 _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.4240 _cell_length_b 18.4240 _cell_length_c 10.1082 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.8093 _[local]_cod_data_source_file kp2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R141 in P-42(1)c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 351.92 _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' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+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 1 1 0 31638.25 34080.66 1880.22 o 0 2 0 2196.00 1998.43 64.27 o 1 2 0 5280.76 5889.88 198.58 o 2 2 0 25765.09 27578.30 1105.61 o 1 3 0 18299.10 19788.52 473.95 o 2 3 0 14446.25 15260.19 358.55 o 3 3 0 123850.62 129280.08 4326.95 o 0 4 0 112217.08 118846.49 3085.77 o 1 4 0 14754.32 15814.26 306.00 o 2 4 0 65.97 150.73 13.80 o 3 4 0 611.61 616.05 34.69 o 4 4 0 104436.14 111631.22 3735.51 o 1 5 0 102242.63 107251.93 1967.34 o 2 5 0 17852.29 19898.22 388.37 o 3 5 0 48.54 94.67 12.09 o 4 5 0 11816.30 12908.02 284.59 o 5 5 0 62505.95 67180.88 2248.13 o 0 6 0 85.67 102.27 16.37 o 1 6 0 6.54 24.21 5.36 o 2 6 0 18628.77 20200.13 391.57 o 3 6 0 17777.95 19263.86 394.13 o 4 6 0 4368.04 4740.34 99.03 o 5 6 0 7990.58 8559.66 216.71 o 6 6 0 4428.04 4501.89 157.38 o 1 7 0 10233.51 10639.04 196.72 o 2 7 0 50.87 47.37 4.61 o 3 7 0 54.07 69.47 9.94 o 4 7 0 8867.53 9215.04 190.20 o 5 7 0 7.61 14.37 7.69 o 6 7 0 6572.70 6631.19 163.18 o 7 7 0 913.42 933.41 63.69 o 0 8 0 5715.30 5915.93 161.92 o 1 8 0 16604.81 18071.67 333.19 o 2 8 0 110.24 109.46 9.78 o 3 8 0 4298.27 4331.47 86.50 o 4 8 0 2685.83 2624.91 57.15 o 5 8 0 10888.35 11382.54 234.71 o 6 8 0 6365.25 6388.19 144.40 o 7 8 0 4468.71 4542.18 120.82 o 8 8 0 684.22 654.21 44.85 o 1 9 0 6221.19 6786.89 127.20 o 2 9 0 3836.39 3651.56 73.01 o 3 9 0 205.22 218.86 12.54 o 4 9 0 7718.24 8167.21 169.56 o 5 9 0 15469.19 15445.85 317.40 o 6 9 0 7791.03 8013.70 166.62 o 7 9 0 874.24 862.77 28.16 o 8 9 0 5962.01 6017.99 251.57 o 9 9 0 819.30 789.94 51.80 o 0 10 0 7436.39 7216.54 191.62 o 1 10 0 87.68 76.03 7.06 o 2 10 0 1403.48 1347.04 35.82 o 3 10 0 6084.80 5991.86 113.11 o 4 10 0 759.48 765.36 29.79 o 5 10 0 1032.95 971.82 40.80 o 6 10 0 2460.66 2368.55 65.96 o 7 10 0 7701.34 7687.93 208.10 o 8 10 0 2170.06 2067.25 81.13 o 9 10 0 7119.10 6914.00 211.20 o 10 10 0 71.20 83.58 31.41 o 1 11 0 332.56 364.59 13.99 o 2 11 0 240.97 251.65 15.02 o 3 11 0 1985.27 2119.94 45.48 o 4 11 0 4673.68 4916.41 98.67 o 5 11 0 6.67 10.36 9.49 o 6 11 0 611.31 613.43 32.25 o 7 11 0 215.98 230.84 19.40 o 8 11 0 2706.47 2641.69 79.11 o 9 11 0 767.39 852.64 40.84 o 10 11 0 1726.66 1655.29 86.84 o 11 11 0 486.06 468.55 47.71 o 0 12 0 630.86 600.19 24.72 o 1 12 0 418.57 401.28 13.32 o 2 12 0 22.08 10.28 8.27 o 3 12 0 32.30 35.90 8.40 o 4 12 0 7.24 17.55 9.40 o 5 12 0 449.41 415.41 23.00 o 6 12 0 547.51 573.35 49.36 o 7 12 0 1248.18 1225.30 43.76 o 8 12 0 2001.21 2039.04 65.06 o 9 12 0 1866.18 1812.49 104.35 o 10 12 0 995.08 970.65 46.08 o 11 12 0 544.56 515.60 34.17 o 12 12 0 1105.02 1173.01 77.86 o 1 13 0 965.61 963.92 41.31 o 2 13 0 291.28 293.85 12.98 o 3 13 0 236.67 245.43 14.64 o 4 13 0 1919.47 1799.38 57.59 o 5 13 0 3296.90 3103.67 74.66 o 6 13 0 472.25 472.50 25.96 o 7 13 0 134.26 90.87 18.25 o 8 13 0 2645.58 2484.75 91.67 o 9 13 0 157.62 209.09 23.88 o 10 13 0 2186.05 2209.24 90.58 o 11 13 0 367.01 353.67 31.04 o 12 13 0 753.21 763.24 48.79 o 13 13 0 318.91 268.80 45.47 o 0 14 0 4351.37 4286.81 182.78 o 1 14 0 392.30 383.92 15.95 o 2 14 0 11.04 18.66 11.26 o 3 14 0 3702.95 3635.80 81.13 o 4 14 0 927.32 863.98 31.49 o 5 14 0 111.87 80.39 19.06 o 6 14 0 162.09 172.83 17.21 o 7 14 0 2603.50 2662.41 82.08 o 8 14 0 54.74 75.04 21.02 o 9 14 0 454.38 434.93 29.12 o 10 14 0 94.04 70.59 26.23 o 11 14 0 383.50 450.56 36.28 o 12 14 0 87.83 101.38 28.95 o 13 14 0 1501.33 1420.57 62.90 o 14 14 0 82.17 60.45 40.44 o 1 15 0 6.94 -12.12 12.12 o 2 15 0 3059.06 2881.95 66.31 o 3 15 0 38.44 22.55 12.73 o 4 15 0 51.83 54.49 15.46 o 5 15 0 84.79 104.53 16.91 o 6 15 0 17.84 26.41 16.27 o 7 15 0 273.07 280.92 21.00 o 8 15 0 1334.29 1314.62 49.55 o 9 15 0 91.90 146.19 27.52 o 10 15 0 78.24 115.21 43.93 o 11 15 0 1337.00 1373.01 60.56 o 12 15 0 520.82 529.37 38.90 o 13 15 0 85.66 91.41 31.65 o 14 15 0 162.82 233.76 36.33 o 15 15 0 779.56 860.44 74.88 o 0 16 0 38.32 11.43 21.11 o 1 16 0 121.25 120.80 17.22 o 2 16 0 44.40 50.78 14.18 o 3 16 0 986.79 965.76 33.74 o 4 16 0 13.55 15.52 16.41 o 5 16 0 178.81 149.40 18.86 o 6 16 0 318.90 346.13 23.31 o 7 16 0 6.65 -1.66 16.65 o 8 16 0 72.43 97.71 19.75 o 9 16 0 5.64 -10.84 17.71 o 10 16 0 277.88 304.45 29.28 o 11 16 0 746.06 757.60 44.47 o 12 16 0 526.69 545.40 41.84 o 13 16 0 18.04 39.12 29.76 o 14 16 0 33.66 64.55 33.64 o 15 16 0 41.20 52.53 34.73 o 16 16 0 514.83 504.51 64.45 o 1 17 0 490.62 438.49 24.22 o 2 17 0 13.96 -17.36 17.36 o 3 17 0 71.90 76.51 19.24 o 4 17 0 318.35 361.35 25.35 o 5 17 0 290.82 278.79 22.29 o 6 17 0 309.19 327.16 27.32 o 7 17 0 82.52 90.38 19.82 o 8 17 0 73.01 81.08 20.02 o 9 17 0 15.49 -11.68 19.67 o 10 17 0 65.12 52.56 21.17 o 11 17 0 172.08 214.29 33.19 o 12 17 0 122.42 134.84 31.99 o 13 17 0 75.68 85.01 34.50 o 14 17 0 13.78 -0.77 33.90 o 15 17 0 25.83 -1.46 34.65 o 0 18 0 432.07 416.63 52.31 o 1 18 0 1209.97 1121.45 40.76 o 2 18 0 5.67 -6.29 21.24 o 3 18 0 381.90 377.53 30.35 o 4 18 0 160.41 166.56 25.09 o 5 18 0 156.53 167.24 22.16 o 6 18 0 265.80 313.28 26.04 o 7 18 0 320.07 342.43 25.16 o 8 18 0 18.73 30.56 20.21 o 9 18 0 42.25 23.87 20.68 o 10 18 0 0.48 19.00 21.34 o 11 18 0 97.99 42.86 24.48 o 12 18 0 17.89 36.72 24.34 o 13 18 0 24.92 62.61 33.03 o 1 19 0 28.64 55.64 23.95 o 2 19 0 862.02 896.93 44.01 o 3 19 0 45.42 37.80 22.52 o 4 19 0 169.13 185.85 28.16 o 5 19 0 25.29 68.89 26.10 o 6 19 0 483.74 521.31 32.27 o 7 19 0 20.31 3.47 21.87 o 8 19 0 67.04 72.22 23.16 o 9 19 0 43.35 61.38 22.46 o 10 19 0 48.44 65.14 22.80 o 11 19 0 76.62 78.83 26.79 o 12 19 0 13.95 42.18 27.12 o 0 20 0 173.26 82.73 46.53 o 1 20 0 174.84 180.31 28.56 o 2 20 0 0.56 -9.25 24.30 o 3 20 0 122.89 137.73 26.38 o 4 20 0 121.94 107.53 25.67 o 5 20 0 11.55 13.74 25.45 o 6 20 0 7.37 7.98 25.79 o 7 20 0 25.49 -9.15 25.93 o 8 20 0 20.73 23.80 24.42 o 9 20 0 1.49 -23.70 23.70 o 10 20 0 28.42 32.74 25.10 o 1 21 0 215.59 219.64 32.84 o 2 21 0 0.31 25.17 24.74 o 3 21 0 31.86 2.32 26.43 o 4 21 0 0.16 -18.36 26.55 o 5 21 0 28.53 10.37 26.68 o 6 21 0 42.66 54.62 29.14 o 7 21 0 1.30 13.69 26.36 o 8 21 0 9.12 -9.27 27.23 o 0 22 0 16.09 26.55 58.33 o 1 22 0 92.70 79.32 41.48 o 2 22 0 77.30 92.74 33.70 o 3 22 0 237.20 266.34 33.92 o 4 22 0 0.75 10.35 28.99 o 5 22 0 20.59 1.06 28.24 o 0 1 1 9183.79 10375.11 226.01 o -1 2 1 2356.68 2566.80 60.57 o 0 2 1 7283.26 7722.54 174.28 o 1 2 1 3029.99 3323.11 63.18 o -2 3 1 4895.71 5121.10 103.14 o -1 3 1 950.27 953.30 27.31 o 0 3 1 31912.59 34729.37 717.12 o 1 3 1 1018.23 1047.20 30.01 o 2 3 1 5997.41 6347.59 127.05 o -3 4 1 49.75 59.32 4.45 o -2 4 1 4271.61 4596.70 86.50 o -1 4 1 31441.86 34611.93 689.69 o 0 4 1 5180.34 5316.17 104.75 o 1 4 1 27861.20 30677.71 616.62 o 2 4 1 3207.04 3386.69 97.57 o 3 4 1 114.57 152.88 7.10 o -4 5 1 22719.20 24171.38 464.43 o -3 5 1 3035.65 3086.61 84.43 o -2 5 1 1514.57 1405.67 47.04 o -1 5 1 1363.35 1409.51 46.63 o 0 5 1 56784.04 61152.99 1118.81 o 1 5 1 1765.49 1832.45 47.42 o 2 5 1 1593.40 1531.88 50.13 o 3 5 1 2769.62 2780.02 117.86 o 4 5 1 21804.70 23389.28 524.42 o -5 6 1 1210.92 1179.12 60.63 o -4 6 1 366.52 341.97 30.80 o -3 6 1 12321.10 12791.55 249.17 o -2 6 1 2780.59 2703.71 90.45 o -1 6 1 3709.83 3599.67 78.11 o 0 6 1 894.49 938.90 49.66 o 1 6 1 4890.35 4822.10 97.43 o 2 6 1 2979.90 2836.35 87.51 o 3 6 1 12503.24 12947.29 290.56 o 4 6 1 248.30 224.83 30.16 o 5 6 1 1080.26 1089.37 42.38 o -6 7 1 1872.50 1768.42 42.87 o -5 7 1 525.22 541.65 21.73 o -4 7 1 1651.34 1697.26 36.57 o -3 7 1 219.02 233.87 14.44 o -2 7 1 5952.78 6216.49 123.93 o -1 7 1 1195.19 1135.74 25.07 o 0 7 1 668.46 652.08 15.31 o 1 7 1 1303.64 1285.03 31.77 o 2 7 1 6272.49 6535.66 127.66 o 3 7 1 311.31 298.79 17.56 o 4 7 1 1858.92 1881.71 51.33 o 5 7 1 761.38 811.54 27.50 o 6 7 1 1997.11 1835.22 45.17 o -7 8 1 780.36 757.13 28.69 o -6 8 1 1701.29 1579.45 41.72 o -5 8 1 8385.02 8909.66 171.17 o -4 8 1 377.67 463.71 27.67 o -3 8 1 2778.25 2764.99 54.74 o -2 8 1 619.50 607.10 30.63 o -1 8 1 161.12 145.07 14.97 o 0 8 1 13.36 30.53 5.28 o 1 8 1 395.71 361.20 16.22 o 2 8 1 1155.30 1249.16 50.16 o 3 8 1 2406.55 2352.48 47.29 o 4 8 1 465.99 521.73 26.48 o 5 8 1 7604.04 7841.05 198.95 o 6 8 1 1183.11 1069.85 40.92 o 7 8 1 737.96 662.86 23.73 o -8 9 1 3504.59 3528.14 113.47 o -7 9 1 273.19 341.88 30.95 o -6 9 1 1909.12 1770.61 41.12 o -5 9 1 2341.12 2268.41 64.35 o -4 9 1 13685.85 14260.73 279.16 o -3 9 1 3088.66 2941.71 98.94 o -2 9 1 1845.51 2058.24 42.81 o -1 9 1 14280.24 14732.44 296.99 o 0 9 1 19353.65 19919.55 366.96 o 1 9 1 13236.66 13779.75 284.03 o 2 9 1 1756.06 1899.55 50.88 o 3 9 1 3787.23 3645.09 124.16 o 4 9 1 13859.72 14351.35 294.03 o 5 9 1 2290.48 2232.50 77.38 o 6 9 1 1911.26 1824.69 50.22 o 7 9 1 84.94 76.34 17.29 o 8 9 1 3592.46 3501.82 99.18 o -9 10 1 2922.80 2890.55 114.37 o -8 10 1 804.04 752.46 36.74 o -7 10 1 1306.66 1152.02 53.17 o -6 10 1 3636.18 3614.70 115.15 o -5 10 1 814.83 778.34 38.55 o -4 10 1 426.27 415.77 13.83 o -3 10 1 2283.56 2271.95 49.02 o -2 10 1 7571.67 7458.11 143.44 o -1 10 1 9750.74 10213.68 193.37 o 0 10 1 1635.58 1635.68 68.03 o 1 10 1 10477.84 11155.70 203.42 o 2 10 1 7362.36 7449.62 182.43 o 3 10 1 2500.65 2500.08 50.96 o 4 10 1 484.07 497.82 14.89 o 5 10 1 902.11 877.21 27.03 o 6 10 1 3613.45 3617.71 111.24 o 7 10 1 1567.11 1537.44 48.08 o 8 10 1 1073.67 1122.88 58.03 o 9 10 1 2477.35 2428.31 75.33 o -10 11 1 225.65 203.89 24.98 o -9 11 1 315.66 298.65 26.78 o -8 11 1 144.62 115.92 21.08 o -7 11 1 702.22 712.88 30.37 o -6 11 1 1237.44 1151.66 41.30 o -5 11 1 250.03 221.19 15.70 o -4 11 1 1305.15 1231.95 31.07 o -3 11 1 505.66 485.53 18.59 o -2 11 1 999.27 1008.31 37.13 o -1 11 1 3007.60 3115.44 62.40 o 0 11 1 646.99 649.22 17.80 o 1 11 1 3332.45 3423.11 65.01 o 2 11 1 1117.58 1064.76 25.05 o 3 11 1 398.29 401.42 16.47 o 4 11 1 1271.03 1202.50 30.99 o 5 11 1 295.41 284.74 24.40 o 6 11 1 1262.23 1209.04 36.82 o 7 11 1 511.51 509.77 24.02 o 8 11 1 124.99 122.42 18.47 o 9 11 1 429.84 508.18 32.77 o 10 11 1 248.30 235.32 41.57 o -11 12 1 693.86 718.34 40.86 o -10 12 1 649.65 635.10 37.09 o -9 12 1 1433.32 1323.76 56.01 o -8 12 1 66.94 55.40 17.76 o -7 12 1 2330.46 2494.77 73.31 o -6 12 1 1163.30 1077.06 45.25 o -5 12 1 1623.45 1628.60 53.12 o -4 12 1 906.25 834.31 22.90 o -3 12 1 592.61 534.19 18.27 o -2 12 1 3144.37 3053.49 61.31 o -1 12 1 254.35 258.06 21.18 o 0 12 1 53.69 74.37 8.37 o 1 12 1 320.99 321.15 18.19 o 2 12 1 3339.64 3403.99 76.40 o 3 12 1 640.67 611.62 20.31 o 4 12 1 868.31 860.76 25.32 o 5 12 1 1726.47 1646.61 40.24 o 6 12 1 1472.49 1455.44 39.05 o 7 12 1 1892.40 1918.37 63.36 o 8 12 1 97.73 96.32 18.57 o 9 12 1 1430.15 1305.75 48.34 o 10 12 1 404.00 422.65 28.55 o 11 12 1 425.13 411.42 32.15 o -12 13 1 18.57 22.11 25.56 o -11 13 1 51.14 79.85 25.73 o -10 13 1 1776.16 1703.53 66.55 o -9 13 1 972.70 887.75 45.42 o -8 13 1 167.55 137.74 20.18 o -7 13 1 143.92 135.55 19.89 o -6 13 1 851.84 753.42 46.61 o -5 13 1 3753.96 3536.77 92.11 o -4 13 1 2180.54 2203.45 55.00 o -3 13 1 4384.45 4329.13 87.64 o -2 13 1 89.58 98.86 10.50 o -1 13 1 5260.25 5295.49 118.95 o 0 13 1 2973.23 2898.81 95.30 o 1 13 1 5153.91 5105.73 103.42 o 2 13 1 47.48 39.77 10.82 o 3 13 1 4218.61 4098.73 93.83 o 4 13 1 2242.27 2160.54 66.57 o 5 13 1 3537.64 3437.60 81.67 o 6 13 1 636.68 664.78 24.92 o 7 13 1 181.16 182.14 22.79 o 8 13 1 199.22 201.84 27.32 o 9 13 1 995.22 952.93 40.32 o 10 13 1 1570.42 1547.75 61.63 o 11 13 1 68.01 74.05 27.84 o 12 13 1 20.22 35.83 26.43 o -13 14 1 143.28 145.18 31.24 o -12 14 1 242.30 249.75 31.64 o -11 14 1 21.18 25.70 24.37 o -10 14 1 423.99 451.97 34.73 o -9 14 1 391.70 388.46 31.35 o 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1609.18 41.27 o -2 15 1 182.01 199.60 15.90 o -1 15 1 70.55 64.19 20.18 o 0 15 1 519.32 567.54 22.28 o 1 15 1 36.75 51.73 13.00 o 2 15 1 211.53 187.40 14.83 o 3 15 1 1224.85 1212.59 34.75 o 4 15 1 577.59 565.53 23.41 o 5 15 1 531.75 578.44 54.13 o 6 15 1 943.24 866.37 33.44 o 7 15 1 653.99 690.41 30.10 o 8 15 1 155.09 147.37 19.52 o 9 15 1 372.49 410.89 24.97 o 10 15 1 13.29 21.37 21.66 o 11 15 1 49.60 62.49 28.58 o 12 15 1 20.39 38.33 28.88 o 13 15 1 126.73 94.12 31.96 o 14 15 1 147.31 174.37 32.74 o -15 16 1 13.39 34.47 34.19 o -14 16 1 12.24 23.49 32.57 o -13 16 1 30.52 37.15 31.14 o -12 16 1 133.81 132.67 31.95 o -11 16 1 336.80 319.37 35.32 o -10 16 1 115.97 98.16 38.34 o -9 16 1 23.08 28.96 21.62 o -8 16 1 493.89 487.09 27.64 o -7 16 1 478.94 468.78 26.15 o -6 16 1 474.81 473.99 25.53 o -5 16 1 73.01 95.65 17.46 o -4 16 1 372.81 394.76 23.03 o -3 16 1 21.08 50.56 17.12 o -2 16 1 605.26 647.52 41.20 o -1 16 1 154.52 162.77 17.70 o 0 16 1 479.26 464.93 25.55 o 1 16 1 159.07 186.40 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