#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212611.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_2212611_Fobs loop_ _publ_author_name 'Wang, Xi-Zhao' 'Pang, Li-Na' 'Liu, Jun-Zhi' 'Sun, Fang-Gang' 'Wang, Jian-Wu' _publ_section_title ; Benzyl 6,6-dibromo-2\b-chloromethyl-2\a-methylpenicillanate ; _journal_coeditor_code IM2001 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1184 _journal_page_last o1185 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.3522 _cell_length_b 15.6712 _cell_length_c 17.9940 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file im20011sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' B26C03 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 20774.95 20607.98 709.72 o 4 0 0 1829.43 2116.41 76.21 o 6 0 0 36.39 5.12 22.61 o 8 0 0 135.97 139.54 37.76 o 1 1 0 67.66 32.59 4.69 o 2 1 0 2070.13 2139.09 53.10 o 3 1 0 734.25 836.49 22.43 o 4 1 0 553.41 545.92 16.65 o 5 1 0 1153.78 1116.07 34.16 o 6 1 0 370.09 326.00 21.23 o 7 1 0 144.16 168.26 26.96 o 8 1 0 0.69 -23.34 23.34 o 0 2 0 4103.17 3496.27 214.75 o 1 2 0 701.41 707.13 26.26 o 2 2 0 17782.70 17766.38 433.31 o 3 2 0 4756.38 4755.25 117.29 o 4 2 0 1022.50 913.97 25.24 o 5 2 0 2666.04 2696.21 84.30 o 6 2 0 317.84 338.83 21.74 o 7 2 0 311.91 318.45 30.00 o 8 2 0 116.95 115.08 28.98 o 1 3 0 386.70 426.37 15.77 o 2 3 0 19892.72 19741.00 524.62 o 3 3 0 182.90 183.21 8.09 o 4 3 0 1324.67 1246.73 30.55 o 5 3 0 744.67 826.86 30.88 o 6 3 0 176.12 154.35 14.25 o 7 3 0 9.44 7.54 20.77 o 8 3 0 8.84 4.15 25.16 o 0 4 0 162.89 189.21 9.39 o 1 4 0 14.04 15.15 2.78 o 2 4 0 9464.60 9446.30 282.99 o 3 4 0 5146.15 5485.59 147.33 o 4 4 0 10431.96 9972.46 299.75 o 5 4 0 728.02 722.29 28.28 o 6 4 0 1775.67 1914.28 63.71 o 7 4 0 152.78 180.10 20.31 o 8 4 0 230.01 246.44 31.55 o 1 5 0 1965.40 1995.21 46.02 o 2 5 0 4349.26 4509.06 136.43 o 3 5 0 781.82 712.23 25.24 o 4 5 0 1688.12 1710.35 55.32 o 5 5 0 19.01 25.78 9.95 o 6 5 0 61.25 62.88 12.60 o 7 5 0 860.88 820.23 40.27 o 0 6 0 185.89 217.70 10.96 o 1 6 0 27793.01 27663.38 581.69 o 2 6 0 1578.20 1613.49 45.40 o 3 6 0 349.61 299.79 14.22 o 4 6 0 2208.96 2152.73 68.46 o 5 6 0 401.63 410.97 19.93 o 6 6 0 240.04 254.46 18.23 o 7 6 0 149.55 143.98 15.98 o 1 7 0 3536.99 3558.14 71.60 o 2 7 0 8344.76 8265.04 222.24 o 3 7 0 233.10 202.27 11.62 o 4 7 0 1365.93 1248.82 42.32 o 5 7 0 582.15 566.70 25.33 o 6 7 0 204.17 208.23 17.12 o 7 7 0 152.90 171.28 16.02 o 0 8 0 3179.49 3341.17 101.12 o 1 8 0 2369.41 2179.19 44.66 o 2 8 0 55.31 53.38 3.93 o 3 8 0 176.83 156.37 11.06 o 4 8 0 1360.73 1410.43 47.83 o 5 8 0 161.63 143.85 13.59 o 6 8 0 430.48 414.99 22.66 o 7 8 0 331.84 362.97 21.05 o 1 9 0 1510.51 1502.04 31.69 o 2 9 0 803.92 789.49 20.96 o 3 9 0 3231.67 3038.48 94.82 o 4 9 0 256.44 234.55 14.80 o 5 9 0 215.96 186.15 15.68 o 6 9 0 12.60 16.75 14.07 o 7 9 0 20.56 29.70 16.38 o 0 10 0 10545.38 10753.72 287.50 o 1 10 0 4471.64 4515.39 91.17 o 2 10 0 940.30 899.33 23.67 o 3 10 0 1617.79 1584.40 42.48 o 4 10 0 59.16 62.86 11.96 o 5 10 0 56.38 73.56 14.90 o 6 10 0 23.63 28.11 13.31 o 7 10 0 86.56 92.49 18.74 o 1 11 0 2262.74 2326.00 48.58 o 2 11 0 114.90 102.19 7.61 o 3 11 0 234.30 215.88 11.74 o 4 11 0 315.68 280.10 15.38 o 5 11 0 0.49 -2.63 10.95 o 6 11 0 71.49 64.30 16.20 o 0 12 0 2171.10 2017.34 57.16 o 1 12 0 280.29 302.29 11.34 o 2 12 0 5691.91 5513.51 137.09 o 3 12 0 844.80 911.51 27.65 o 4 12 0 17.24 15.79 10.43 o 5 12 0 995.01 976.17 34.12 o 6 12 0 37.14 19.56 15.29 o 1 13 0 100.96 98.79 8.02 o 2 13 0 259.56 271.95 13.14 o 3 13 0 144.65 127.50 11.11 o 4 13 0 122.63 123.36 13.31 o 5 13 0 98.74 109.56 15.03 o 6 13 0 131.36 153.17 19.68 o 0 14 0 149.10 173.27 13.47 o 1 14 0 240.05 222.42 11.22 o 2 14 0 9.39 12.18 9.37 o 3 14 0 1238.90 1284.27 37.44 o 4 14 0 843.99 778.30 29.26 o 5 14 0 1596.79 1649.90 57.79 o 1 15 0 74.24 71.93 9.25 o 2 15 0 112.72 115.86 11.43 o 3 15 0 11.21 14.51 10.74 o 4 15 0 97.52 99.28 14.35 o 5 15 0 91.76 90.11 17.76 o 0 16 0 378.78 346.78 23.10 o 1 16 0 2492.66 2403.34 55.13 o 2 16 0 21.04 23.45 14.55 o 3 16 0 1084.95 1071.00 33.51 o 4 16 0 21.09 45.77 16.52 o 5 16 0 17.19 34.33 17.86 o 1 17 0 2.57 11.93 12.01 o 2 17 0 2.74 0.10 10.70 o 3 17 0 105.06 121.10 13.14 o 4 17 0 4.17 -7.60 15.66 o 0 18 0 14.91 15.91 17.09 o 1 18 0 1709.73 1706.54 53.25 o 2 18 0 1.74 -6.02 12.71 o 3 18 0 691.89 774.21 31.86 o 1 19 0 32.79 35.97 15.50 o 2 19 0 137.26 144.46 17.39 o 0 20 0 373.83 360.44 36.64 o 1 20 0 183.98 257.64 25.43 o 1 0 1 1135.74 1049.24 27.49 o 2 0 1 16728.57 17578.34 428.35 o 3 0 1 2926.00 2913.46 72.40 o 4 0 1 5.52 1.61 4.43 o 5 0 1 6778.25 6607.63 151.91 o 6 0 1 95.06 63.41 17.12 o 7 0 1 627.84 614.65 42.02 o 8 0 1 46.46 54.82 25.56 o -8 1 1 73.27 48.42 26.17 o -7 1 1 27.49 22.03 24.67 o -6 1 1 873.51 858.80 38.24 o -5 1 1 1400.65 1501.13 43.88 o -4 1 1 1183.24 1157.61 26.77 o -3 1 1 794.21 799.56 19.98 o -2 1 1 6167.97 6503.85 158.60 o -1 1 1 11652.51 11808.38 302.06 o 0 1 1 180.93 212.15 8.87 o 1 1 1 12427.87 12517.78 277.56 o 2 1 1 7353.89 7541.55 170.90 o 4 1 1 976.51 965.97 28.66 o 5 1 1 1443.64 1485.31 40.05 o 6 1 1 814.46 839.76 37.68 o 7 1 1 43.64 59.80 21.74 o 8 1 1 65.00 55.68 27.11 o -8 2 1 12.08 36.92 24.03 o -7 2 1 410.26 468.60 33.41 o -6 2 1 378.03 366.56 22.56 o -5 2 1 1467.54 1437.54 49.76 o -4 2 1 2218.71 2269.99 52.73 o -3 2 1 9268.35 9458.33 205.52 o -2 2 1 22.81 30.36 3.16 o -1 2 1 9962.22 10300.54 237.21 o 0 2 1 10517.54 11002.97 465.93 o 1 2 1 10269.30 10456.97 236.13 o 2 2 1 17.50 7.14 3.08 o 3 2 1 8349.08 8536.34 221.16 o 4 2 1 2171.66 2194.37 56.85 o 5 2 1 1659.22 1583.59 49.94 o 6 2 1 356.64 367.40 22.53 o 7 2 1 369.06 385.88 33.71 o 8 2 1 5.32 22.65 37.79 o -8 3 1 83.96 99.43 26.39 o -7 3 1 159.23 162.75 24.65 o -6 3 1 85.74 76.22 12.63 o -5 3 1 59.95 65.38 10.34 o -4 3 1 1069.90 1031.55 28.11 o -3 3 1 4390.48 4367.87 98.20 o -2 3 1 644.96 656.14 15.10 o -1 3 1 3788.92 3899.68 85.73 o 0 3 1 22585.63 21452.10 739.67 o 1 3 1 3475.96 3549.13 85.14 o 2 3 1 458.95 468.39 23.36 o 3 3 1 4200.67 4181.10 105.77 o 4 3 1 1349.62 1291.02 30.85 o 5 3 1 45.53 58.73 9.69 o 6 3 1 82.33 74.51 10.56 o 7 3 1 94.60 76.94 22.97 o 8 3 1 106.50 87.18 29.45 o -8 4 1 318.55 372.20 34.44 o -7 4 1 178.37 195.66 20.83 o -6 4 1 331.68 332.66 18.84 o -5 4 1 658.39 608.37 24.33 o -4 4 1 590.56 549.50 23.57 o -3 4 1 3638.67 3558.44 77.65 o -2 4 1 4069.90 3965.14 143.54 o -1 4 1 40984.22 38800.58 873.36 o 0 4 1 1331.67 1325.17 33.17 o 1 4 1 40707.72 38097.81 940.56 o 2 4 1 3052.02 3038.79 88.71 o 3 4 1 3215.04 3092.32 91.35 o 4 4 1 693.51 680.62 20.74 o 5 4 1 543.83 530.77 27.02 o 6 4 1 287.85 305.44 20.03 o 7 4 1 172.08 182.05 20.70 o 8 4 1 296.85 338.69 34.51 o -7 5 1 6.73 8.76 18.31 o -6 5 1 233.22 243.95 17.15 o -5 5 1 893.26 905.20 34.55 o -4 5 1 291.86 274.42 14.15 o -3 5 1 2303.37 2176.17 70.90 o -2 5 1 8237.39 8536.54 248.65 o -1 5 1 4753.90 4653.54 94.77 o 0 5 1 1879.78 1861.21 46.44 o 1 5 1 4212.40 4190.31 100.84 o 2 5 1 7636.16 8078.79 222.14 o 3 5 1 2511.40 2354.87 62.83 o 4 5 1 304.12 299.78 14.40 o 5 5 1 1064.83 997.08 34.59 o 6 5 1 224.67 252.09 15.38 o 7 5 1 2.14 -3.96 17.08 o -7 6 1 417.35 410.56 23.29 o -6 6 1 386.02 398.02 21.52 o -5 6 1 262.05 298.05 16.76 o -4 6 1 358.63 365.66 16.62 o -3 6 1 2199.77 2079.42 66.23 o -2 6 1 3100.16 3130.00 85.30 o -1 6 1 11760.82 11681.90 227.72 o 0 6 1 53.18 63.87 5.68 o 1 6 1 11161.99 11071.69 258.02 o 2 6 1 3014.42 3114.94 85.34 o 3 6 1 2190.85 2129.44 58.72 o 4 6 1 298.46 285.72 15.30 o 5 6 1 281.76 290.18 16.77 o 6 6 1 385.49 389.31 19.70 o 7 6 1 368.99 399.12 21.08 o -7 7 1 19.70 32.76 15.82 o -6 7 1 209.43 206.81 16.92 o -5 7 1 180.10 194.41 14.56 o -4 7 1 1276.34 1193.49 42.66 o -3 7 1 2248.26 2132.00 69.85 o -2 7 1 33.56 35.04 3.45 o -1 7 1 6275.51 6609.03 135.11 o 0 7 1 2879.81 2893.30 61.95 o 1 7 1 6603.15 6893.18 142.93 o 2 7 1 132.36 123.47 7.86 o 3 7 1 2419.01 2296.40 62.08 o 4 7 1 1375.00 1327.68 42.76 o 5 7 1 158.04 159.98 14.21 o 6 7 1 180.26 169.85 14.57 o 7 7 1 23.44 12.50 13.52 o -7 8 1 165.53 155.90 16.76 o -6 8 1 112.07 108.86 15.82 o -5 8 1 814.36 773.50 31.51 o -4 8 1 4464.85 4295.10 128.90 o -3 8 1 5496.90 5352.06 149.62 o -2 8 1 5081.47 5106.14 102.24 o -1 8 1 10743.53 10568.75 206.41 o 0 8 1 1243.64 1323.52 29.49 o 1 8 1 11545.86 11299.05 217.07 o 2 8 1 5006.85 5028.84 108.81 o 3 8 1 5909.93 5697.96 149.49 o 4 8 1 4255.00 4055.05 128.64 o 5 8 1 871.00 834.65 32.09 o 6 8 1 105.88 109.65 13.74 o 7 8 1 190.71 216.31 17.78 o -7 9 1 27.30 33.45 17.70 o -6 9 1 156.61 147.34 14.60 o -5 9 1 418.27 408.74 18.79 o -4 9 1 1132.37 1143.29 32.61 o -3 9 1 1325.47 1343.28 41.32 o -2 9 1 1224.84 1231.83 30.90 o -1 9 1 1356.91 1372.23 27.81 o 0 9 1 1127.18 1087.44 22.41 o 1 9 1 1390.79 1392.31 29.25 o 2 9 1 1259.60 1281.99 33.66 o 3 9 1 1486.26 1480.55 46.93 o 4 9 1 839.78 833.85 35.40 o 5 9 1 477.15 462.45 22.10 o 6 9 1 114.42 109.41 13.87 o 7 9 1 34.50 30.12 19.64 o -7 10 1 1.03 5.04 16.58 o -6 10 1 1092.72 1107.47 39.65 o -5 10 1 588.12 547.24 23.32 o -4 10 1 1921.85 1903.50 53.73 o -3 10 1 1221.83 1196.04 32.41 o -2 10 1 3738.59 3627.93 81.69 o -1 10 1 459.11 446.07 11.76 o 0 10 1 3283.72 3366.36 65.01 o 1 10 1 531.24 506.45 12.56 o 2 10 1 3529.03 3426.62 81.60 o 3 10 1 894.74 846.71 31.71 o 4 10 1 1759.08 1733.93 59.93 o 5 10 1 673.52 619.34 26.83 o 6 10 1 1162.01 1220.28 40.11 o 7 10 1 4.82 0.12 18.79 o -6 11 1 262.02 261.22 20.66 o -5 11 1 135.79 134.14 13.93 o -4 11 1 169.18 160.36 12.70 o -3 11 1 363.52 375.22 15.19 o -2 11 1 547.60 588.51 21.00 o -1 11 1 1365.17 1420.37 30.39 o 0 11 1 104.18 105.25 5.43 o 1 11 1 1549.70 1587.73 34.26 o 2 11 1 725.40 755.94 19.81 o 3 11 1 378.67 394.68 15.18 o 4 11 1 184.03 182.77 14.87 o 5 11 1 145.12 152.77 15.88 o 6 11 1 288.08 278.22 24.42 o -6 12 1 99.45 103.97 18.79 o -5 12 1 651.25 668.84 27.61 o -4 12 1 479.89 463.16 20.93 o -3 12 1 736.62 721.43 22.82 o -2 12 1 2021.47 1883.57 49.11 o -1 12 1 642.32 630.82 20.11 o 0 12 1 8698.83 8427.05 153.09 o 1 12 1 819.85 805.36 20.54 o 2 12 1 1913.46 1832.35 45.12 o 3 12 1 705.08 656.43 22.73 o 4 12 1 555.68 547.52 22.11 o 5 12 1 660.71 656.83 27.38 o 6 12 1 70.35 58.80 16.62 o -6 13 1 259.12 254.40 23.40 o -5 13 1 89.61 95.67 14.77 o -4 13 1 595.34 521.76 21.71 o -3 13 1 133.66 123.68 11.45 o -2 13 1 150.09 159.40 11.30 o -1 13 1 176.06 168.26 9.63 o 0 13 1 1999.46 1863.52 36.17 o 1 13 1 194.41 192.81 9.79 o 2 13 1 219.03 237.38 12.09 o 3 13 1 218.22 215.49 12.52 o 4 13 1 505.70 449.14 21.15 o 5 13 1 93.82 114.77 13.31 o 6 13 1 249.95 246.04 21.83 o -5 14 1 80.20 73.94 16.88 o -4 14 1 393.25 363.64 19.05 o -3 14 1 208.26 219.19 13.79 o -2 14 1 2644.07 2666.34 69.46 o -1 14 1 171.18 183.68 10.41 o 0 14 1 3748.73 3789.71 78.53 o 1 14 1 178.64 172.93 9.62 o 2 14 1 2636.72 2677.30 69.47 o 3 14 1 285.71 294.32 15.17 o 4 14 1 366.72 338.47 16.99 o 5 14 1 71.70 102.22 16.96 o -5 15 1 29.98 14.86 17.59 o -4 15 1 86.95 90.52 14.77 o -3 15 1 134.23 142.47 13.30 o -2 15 1 388.73 390.48 16.68 o -1 15 1 292.76 312.75 12.82 o 0 15 1 33.18 45.30 9.90 o 1 15 1 231.74 235.72 11.56 o 2 15 1 320.67 313.07 14.90 o 3 15 1 122.67 139.70 12.17 o 4 15 1 113.30 111.81 13.64 o 5 15 1 50.01 41.78 16.55 o -5 16 1 100.39 76.43 18.61 o -4 16 1 217.82 217.06 19.59 o -3 16 1 49.53 46.11 12.23 o -2 16 1 454.09 448.42 17.75 o -1 16 1 212.96 215.61 14.04 o 0 16 1 52.66 63.85 11.77 o 1 16 1 233.88 229.96 11.35 o 2 16 1 323.43 318.96 15.61 o 3 16 1 64.73 50.97 11.30 o 4 16 1 186.84 167.09 18.47 o 5 16 1 106.36 120.60 19.92 o -4 17 1 209.44 232.93 22.06 o -3 17 1 219.96 230.37 16.69 o -2 17 1 177.97 177.02 14.26 o -1 17 1 42.49 48.41 13.00 o 0 17 1 53.61 52.48 12.11 o 1 17 1 28.77 24.31 11.46 o 2 17 1 150.24 150.11 13.05 o 3 17 1 254.77 257.78 15.56 o 4 17 1 222.01 243.33 21.56 o -3 18 1 42.04 40.64 15.64 o -2 18 1 127.18 149.47 16.42 o -1 18 1 164.75 179.25 16.63 o 0 18 1 42.72 37.38 12.93 o 1 18 1 138.88 162.32 16.35 o 2 18 1 164.08 164.55 13.75 o 3 18 1 37.89 41.71 15.74 o -2 19 1 37.31 39.01 16.01 o -1 19 1 75.69 77.65 16.16 o 0 19 1 105.71 133.40 16.62 o 1 19 1 76.47 72.55 15.75 o 2 19 1 44.50 55.90 16.25 o -1 20 1 59.98 68.03 16.71 o 0 20 1 257.04 256.87 20.15 o 1 20 1 66.02 70.22 16.47 o 0 0 2 38334.53 30190.48 1279.26 o 1 0 2 4122.35 4275.51 128.92 o 2 0 2 35829.42 34704.91 786.05 o 3 0 2 21378.42 21284.80 482.20 o 4 0 2 4446.04 4347.14 100.27 o 5 0 2 0.62 4.54 6.61 o 6 0 2 553.92 595.07 36.91 o 7 0 2 254.90 310.49 37.00 o 8 0 2 19.99 34.88 24.96 o -8 1 2 208.95 252.12 31.56 o -7 1 2 4.41 -1.46 19.90 o -6 1 2 44.52 36.78 14.04 o -5 1 2 284.38 248.44 12.35 o -4 1 2 861.28 836.43 23.50 o -3 1 2 2689.28 2883.48 63.23 o -2 1 2 1119.61 1145.70 27.18 o -1 1 2 11052.89 11146.06 262.24 o 0 1 2 11609.24 11731.54 350.95 o 1 1 2 9568.71 9719.77 371.38 o 3 1 2 2403.81 2591.07 58.86 o 4 1 2 1059.69 1026.10 23.86 o 5 1 2 186.35 169.82 9.85 o 6 1 2 40.36 38.29 28.10 o 7 1 2 1.99 4.17 20.10 o 8 1 2 216.10 204.59 40.72 o -8 2 2 105.93 126.62 27.87 o -7 2 2 120.17 117.88 22.51 o -6 2 2 1233.72 1211.05 49.19 o -5 2 2 1004.44 943.34 32.87 o -4 2 2 4364.44 4309.86 95.87 o -3 2 2 276.54 296.02 12.55 o -2 2 2 10104.33 10077.68 218.90 o -1 2 2 9946.68 10051.02 246.59 o 0 2 2 78.16 86.88 11.55 o 1 2 2 10112.77 9990.70 269.17 o 2 2 2 9348.85 9215.77 218.86 o 3 2 2 451.41 436.10 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