#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211523.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_2211523_Fobs loop_ _publ_author_name 'Bai, Guo-Yi' 'Peng, Hong-Wei' 'Simpson, Jim' 'Chen, Yong' 'Li, Ying' _publ_section_title ; Diphenylmethyl 3-azido-1,1-dioxocephalosporanate ; _journal_coeditor_code LH2252 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5716 _journal_page_last o5718 _journal_volume 62 _journal_year 2006 _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 10.9030 _cell_length_b 11.3796 _cell_length_c 34.2931 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file lh2252Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60924C in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.25 _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 5178.00 4982.93 97.89 o 4 0 0 9097.83 9193.46 125.35 o 6 0 0 4606.91 4457.81 76.20 o 8 0 0 2437.50 2441.41 82.34 o 10 0 0 2.15 14.21 24.28 o 12 0 0 6.08 52.99 28.83 o 1 1 0 8.29 -3.19 2.13 o 2 1 0 3725.54 3600.71 43.21 o 3 1 0 76.04 103.48 6.42 o 4 1 0 40.10 38.84 5.89 o 5 1 0 2012.10 1962.62 29.38 o 6 1 0 687.23 751.44 27.43 o 7 1 0 1691.64 1727.97 34.49 o 8 1 0 1877.05 1795.82 37.25 o 9 1 0 1339.84 1309.42 42.63 o 10 1 0 6.53 -2.87 25.45 o 11 1 0 152.25 172.53 25.04 o 12 1 0 32.31 -20.67 30.17 o 0 2 0 4002.04 4176.69 58.68 o 1 2 0 1709.63 1643.60 41.44 o 2 2 0 16422.54 16168.17 147.21 o 3 2 0 2304.74 2326.73 30.44 o 4 2 0 217.50 203.63 7.22 o 5 2 0 22.50 24.62 7.01 o 6 2 0 325.61 352.50 13.72 o 7 2 0 432.31 439.86 18.35 o 8 2 0 1269.46 1265.26 31.59 o 9 2 0 831.55 803.46 35.76 o 10 2 0 2049.58 2105.68 129.60 o 11 2 0 0.28 15.78 24.52 o 12 2 0 222.10 217.45 40.24 o 1 3 0 12809.09 12380.99 131.83 o 2 3 0 356.76 362.18 12.87 o 3 3 0 741.60 772.83 12.89 o 4 3 0 298.99 293.31 9.05 o 5 3 0 1587.62 1680.01 23.65 o 6 3 0 204.45 209.09 9.66 o 7 3 0 13.98 7.69 8.36 o 8 3 0 290.15 284.28 16.27 o 9 3 0 48.13 15.55 23.24 o 10 3 0 140.63 193.63 36.57 o 11 3 0 23.53 -1.16 28.77 o 12 3 0 1.03 21.26 33.14 o 0 4 0 460.41 385.25 14.66 o 1 4 0 4816.10 4575.57 65.73 o 2 4 0 21.70 13.89 4.16 o 3 4 0 17.45 4.50 4.21 o 4 4 0 1541.38 1500.74 21.36 o 5 4 0 138.67 155.29 8.59 o 6 4 0 123.06 126.97 9.16 o 7 4 0 523.72 541.29 25.85 o 8 4 0 342.83 369.04 22.24 o 9 4 0 43.92 25.36 14.35 o 10 4 0 13.79 12.58 26.55 o 11 4 0 24.81 44.49 33.19 o 12 4 0 66.24 83.92 38.38 o 1 5 0 1893.96 1922.99 27.41 o 2 5 0 3070.46 3167.10 38.98 o 3 5 0 27.22 35.03 5.88 o 4 5 0 1262.78 1231.39 22.69 o 5 5 0 143.35 142.47 9.32 o 6 5 0 267.28 280.15 40.08 o 7 5 0 677.09 745.90 27.35 o 8 5 0 42.10 56.46 15.40 o 9 5 0 47.19 29.73 15.48 o 10 5 0 0.75 6.87 29.00 o 11 5 0 8.58 -0.29 30.40 o 12 5 0 0.07 26.09 34.36 o 0 6 0 2845.73 2936.68 54.84 o 1 6 0 1883.03 1938.90 29.34 o 2 6 0 288.05 277.09 10.60 o 3 6 0 1030.89 974.30 19.08 o 4 6 0 391.80 346.48 14.72 o 5 6 0 78.97 77.96 13.52 o 6 6 0 801.00 775.90 34.46 o 7 6 0 1078.23 1082.87 33.90 o 8 6 0 69.01 55.36 15.55 o 9 6 0 102.67 87.66 18.54 o 10 6 0 72.05 99.01 24.61 o 11 6 0 62.32 134.23 36.98 o 1 7 0 8.64 -5.73 6.85 o 2 7 0 9.78 6.62 6.38 o 3 7 0 289.88 299.14 17.61 o 4 7 0 32.16 37.60 11.45 o 5 7 0 58.16 55.66 10.48 o 6 7 0 2295.92 2208.22 48.54 o 7 7 0 25.84 27.24 14.20 o 8 7 0 1530.89 1485.26 72.01 o 9 7 0 10.36 9.27 16.25 o 10 7 0 0.75 -13.63 16.59 o 11 7 0 0.63 7.61 25.71 o 0 8 0 1907.12 2053.47 70.06 o 1 8 0 728.78 751.38 19.58 o 2 8 0 1755.27 1817.21 40.12 o 3 8 0 206.42 174.65 25.83 o 4 8 0 234.50 233.72 18.97 o 5 8 0 364.71 377.04 19.01 o 6 8 0 128.15 145.61 18.26 o 7 8 0 172.35 162.25 23.90 o 8 8 0 834.86 808.96 38.93 o 9 8 0 19.06 21.20 21.74 o 10 8 0 117.19 176.09 31.07 o 1 9 0 67.48 52.20 13.07 o 2 9 0 1362.98 1361.57 54.79 o 3 9 0 486.10 438.76 23.64 o 4 9 0 1415.71 1431.28 39.35 o 5 9 0 345.90 372.70 23.33 o 6 9 0 54.16 58.06 17.68 o 7 9 0 157.67 142.63 26.31 o 8 9 0 0.70 12.05 22.49 o 9 9 0 14.56 -22.79 22.89 o 0 10 0 1548.50 1651.17 77.63 o 1 10 0 23.71 42.47 19.05 o 2 10 0 172.36 204.08 20.73 o 3 10 0 0.67 9.88 13.58 o 4 10 0 538.68 604.64 32.35 o 5 10 0 775.14 837.24 41.42 o 6 10 0 320.21 327.86 32.09 o 7 10 0 17.48 15.67 22.83 o 8 10 0 19.06 43.54 46.79 o 1 11 0 40.34 16.67 18.50 o 2 11 0 204.54 200.15 36.77 o 3 11 0 92.29 81.25 24.60 o 4 11 0 1.11 -18.87 14.95 o 5 11 0 61.80 107.33 24.98 o 6 11 0 8.27 6.85 30.86 o 7 11 0 17.99 -28.54 23.48 o 0 12 0 96.03 127.71 38.43 o 1 12 0 0.50 -30.42 20.28 o 2 12 0 41.76 19.04 23.54 o 3 12 0 6.30 22.03 22.64 o 4 12 0 3.83 -19.64 21.09 o 5 12 0 72.96 84.54 25.47 o 6 12 0 22.29 -17.10 24.31 o 1 13 0 29.78 28.02 26.15 o 2 13 0 26.70 57.32 27.39 o 3 13 0 35.05 30.75 26.73 o 1 0 1 17896.88 16961.19 216.44 o 2 0 1 231.33 239.15 8.03 o 3 0 1 435.12 453.29 15.09 o 4 0 1 2500.88 2563.00 36.72 o 5 0 1 104.29 96.11 7.00 o 6 0 1 3252.03 3370.22 48.84 o 7 0 1 689.79 751.28 28.67 o 8 0 1 1101.63 1121.45 37.80 o 9 0 1 1009.75 931.36 37.15 o 10 0 1 251.72 259.64 39.37 o 11 0 1 8.45 -12.86 17.61 o 12 0 1 291.77 283.96 29.85 o -12 1 1 47.11 18.58 31.97 o -11 1 1 455.00 454.14 31.88 o -10 1 1 815.07 843.95 36.94 o -9 1 1 268.27 275.03 28.21 o -8 1 1 2006.97 2008.75 40.18 o -7 1 1 1603.76 1558.40 34.81 o -6 1 1 757.49 700.55 20.07 o -5 1 1 2742.25 2807.80 68.28 o -4 1 1 2917.21 2985.45 36.85 o -3 1 1 4666.10 4666.07 56.92 o -2 1 1 37403.61 36424.61 369.35 o -1 1 1 15288.50 14108.86 285.17 o 0 1 1 11011.57 10823.86 144.95 o 1 1 1 15365.00 14342.50 237.48 o 2 1 1 37261.20 36446.36 391.43 o 3 1 1 4665.28 4791.10 60.35 o 4 1 1 2970.83 3014.46 36.81 o 5 1 1 2724.55 2888.51 37.93 o 6 1 1 782.49 744.51 25.82 o 7 1 1 1606.64 1581.81 46.80 o 8 1 1 2013.17 2025.50 51.67 o 9 1 1 263.66 294.51 24.89 o 10 1 1 802.63 771.00 36.84 o 11 1 1 459.35 476.80 33.34 o 12 1 1 46.24 25.27 30.22 o -12 2 1 4.57 -8.15 30.46 o -11 2 1 175.16 157.00 35.35 o -10 2 1 77.54 193.98 36.22 o -9 2 1 343.33 365.57 58.41 o -8 2 1 1209.28 1147.92 31.34 o -7 2 1 251.92 286.35 16.72 o -6 2 1 1013.68 1136.35 23.15 o -5 2 1 3311.67 3431.91 43.66 o -4 2 1 106.82 95.53 7.08 o -3 2 1 2426.53 2429.14 40.02 o -2 2 1 6867.83 6254.28 61.41 o -1 2 1 1121.98 1114.34 23.92 o 0 2 1 46.45 78.37 8.86 o 1 2 1 1072.13 1067.96 16.05 o 2 2 1 6954.68 6320.79 62.33 o 3 2 1 2431.23 2414.85 36.92 o 4 2 1 111.34 93.24 12.92 o 5 2 1 3272.50 3449.24 43.68 o 6 2 1 1019.13 1100.40 22.83 o 7 2 1 263.98 281.18 14.89 o 8 2 1 1217.31 1148.09 29.92 o 9 2 1 347.84 344.72 27.11 o 10 2 1 78.42 113.34 20.77 o 11 2 1 173.43 147.51 33.54 o 12 2 1 3.54 20.27 31.10 o -12 3 1 54.62 41.00 33.25 o -11 3 1 10.28 15.84 26.79 o -10 3 1 53.78 18.93 24.98 o -9 3 1 124.12 119.79 20.09 o -8 3 1 96.72 111.47 13.89 o -7 3 1 297.65 297.14 15.37 o -6 3 1 985.69 987.46 26.27 o -5 3 1 2762.29 2795.16 33.15 o -4 3 1 802.07 744.32 13.77 o -3 3 1 417.63 433.24 9.43 o -2 3 1 4706.34 4848.44 50.66 o -1 3 1 3967.95 3810.85 40.84 o 0 3 1 20699.48 20476.23 184.48 o 1 3 1 3979.55 3890.12 46.65 o 2 3 1 4770.65 4881.30 52.15 o 3 3 1 441.79 447.06 9.87 o 4 3 1 777.93 730.26 13.59 o 5 3 1 2784.24 2790.80 32.97 o 6 3 1 983.68 969.18 18.07 o 7 3 1 293.87 271.81 14.92 o 8 3 1 97.93 114.91 12.58 o 9 3 1 119.92 149.72 31.68 o 10 3 1 49.92 15.78 27.72 o 11 3 1 10.27 -17.30 26.32 o 12 3 1 56.02 93.52 35.58 o -12 4 1 111.42 218.03 47.81 o -11 4 1 158.83 176.16 39.83 o -10 4 1 129.91 79.96 29.23 o -9 4 1 551.40 545.33 37.68 o -8 4 1 206.71 266.21 21.15 o -7 4 1 512.34 511.90 22.84 o -6 4 1 351.71 356.52 12.11 o -5 4 1 88.20 96.40 8.17 o -4 4 1 1145.39 1145.28 18.06 o -3 4 1 113.73 99.70 6.92 o -2 4 1 1908.12 1901.09 25.86 o -1 4 1 650.46 568.87 12.41 o 0 4 1 5807.25 5310.54 63.36 o 1 4 1 642.07 556.12 12.64 o 2 4 1 1844.46 1822.78 24.39 o 3 4 1 120.09 112.90 10.19 o 4 4 1 1161.03 1150.89 18.33 o 5 4 1 89.90 94.56 10.29 o 6 4 1 334.96 316.29 13.79 o 7 4 1 509.92 530.99 27.55 o 8 4 1 204.70 227.66 20.07 o 9 4 1 545.41 503.88 25.31 o 10 4 1 128.72 83.33 35.64 o 11 4 1 164.13 157.81 39.54 o 12 4 1 113.31 133.01 42.69 o -12 5 1 16.77 89.45 39.60 o -11 5 1 64.67 99.58 36.11 o -10 5 1 150.29 181.69 41.23 o -9 5 1 153.83 183.13 20.38 o -8 5 1 732.14 733.16 29.52 o -7 5 1 287.39 284.43 46.34 o -6 5 1 221.22 233.17 14.04 o -5 5 1 334.10 337.91 14.25 o -4 5 1 41.54 33.37 5.52 o -3 5 1 352.66 346.10 10.42 o -2 5 1 1719.85 1794.17 26.30 o -1 5 1 337.77 306.16 10.46 o 0 5 1 164.55 196.73 12.48 o 1 5 1 329.86 306.35 10.39 o 2 5 1 1703.36 1769.48 25.49 o 3 5 1 341.24 305.69 10.80 o 4 5 1 38.65 34.84 5.75 o 5 5 1 346.63 341.93 11.40 o 6 5 1 230.53 258.89 18.32 o 7 5 1 280.46 245.53 26.56 o 8 5 1 719.30 764.32 29.66 o 9 5 1 152.23 117.39 18.71 o 10 5 1 152.59 130.87 38.93 o 11 5 1 65.91 161.89 38.78 o 12 5 1 16.76 -8.91 35.23 o -11 6 1 45.31 66.79 32.44 o -10 6 1 327.65 328.85 33.76 o -9 6 1 412.18 463.78 29.47 o -8 6 1 853.33 864.66 33.11 o -7 6 1 157.56 113.60 16.29 o -6 6 1 338.27 387.26 24.49 o -5 6 1 334.81 318.18 16.04 o -4 6 1 109.67 97.97 10.03 o -3 6 1 6.25 2.16 5.21 o -2 6 1 245.49 274.51 11.10 o -1 6 1 1155.20 1150.48 21.58 o 0 6 1 1.65 3.55 5.70 o 1 6 1 1157.07 1135.72 20.84 o 2 6 1 268.04 281.66 18.36 o 3 6 1 6.01 4.95 5.63 o 4 6 1 104.20 91.78 11.44 o 5 6 1 329.66 313.82 14.75 o 6 6 1 336.60 350.30 20.83 o 7 6 1 157.69 162.45 18.00 o 8 6 1 869.06 843.82 31.45 o 9 6 1 416.31 408.07 76.85 o 10 6 1 326.10 308.56 45.22 o 11 6 1 44.57 58.70 36.51 o -11 7 1 14.96 19.62 33.54 o -10 7 1 3.22 -24.84 16.56 o -9 7 1 43.14 48.62 18.91 o -8 7 1 112.89 125.37 18.57 o -7 7 1 8.87 5.09 13.37 o -6 7 1 263.56 305.84 22.04 o -5 7 1 536.54 515.95 19.33 o -4 7 1 115.17 123.13 14.42 o -3 7 1 380.28 372.33 18.92 o -2 7 1 57.57 83.86 9.93 o -1 7 1 945.87 922.06 20.45 o 0 7 1 1839.32 1883.62 30.47 o 1 7 1 946.37 912.36 20.05 o 2 7 1 52.72 69.41 7.92 o 3 7 1 356.75 313.52 17.22 o 4 7 1 122.02 130.48 14.26 o 5 7 1 527.08 532.16 19.27 o 6 7 1 259.11 250.54 28.27 o 7 7 1 8.96 13.29 14.04 o 8 7 1 112.21 93.41 18.12 o 9 7 1 42.97 -8.74 19.89 o 10 7 1 3.87 6.68 22.59 o 11 7 1 14.78 14.15 27.30 o -10 8 1 56.52 52.82 25.34 o -9 8 1 89.05 128.54 25.84 o -8 8 1 34.19 28.61 17.25 o -7 8 1 119.35 111.31 17.86 o -6 8 1 211.87 228.85 21.29 o -5 8 1 132.75 140.04 14.72 o -4 8 1 1127.30 1106.45 32.55 o -3 8 1 380.71 407.47 29.47 o -2 8 1 570.57 585.39 23.06 o -1 8 1 308.87 312.89 14.00 o 0 8 1 1245.83 1305.75 26.16 o 1 8 1 304.78 323.58 14.17 o 2 8 1 582.18 601.36 23.42 o 3 8 1 379.41 363.58 21.91 o 4 8 1 1127.07 1107.30 32.53 o 5 8 1 129.83 145.96 14.97 o 6 8 1 211.60 208.89 21.10 o 7 8 1 121.05 92.88 17.30 o 8 8 1 38.66 53.28 22.94 o 9 8 1 89.10 70.68 19.70 o 10 8 1 55.72 70.05 33.93 o -9 9 1 50.47 61.91 25.59 o -8 9 1 38.06 55.08 23.92 o -7 9 1 625.51 625.09 66.91 o -6 9 1 766.34 783.64 124.48 o -5 9 1 257.31 279.44 19.08 o -4 9 1 496.47 502.99 24.45 o -3 9 1 1050.37 1043.17 32.45 o -2 9 1 14.00 23.67 11.93 o -1 9 1 251.47 248.02 18.08 o 0 9 1 1269.49 1179.67 32.20 o 1 9 1 253.08 262.41 18.11 o 2 9 1 13.19 42.08 12.88 o 3 9 1 1045.09 1019.14 32.23 o 4 9 1 493.66 461.13 24.32 o 5 9 1 247.69 261.21 26.41 o 6 9 1 761.99 756.42 31.48 o 7 9 1 634.97 632.41 30.32 o 8 9 1 36.03 3.24 19.85 o 9 9 1 50.93 44.85 23.84 o -8 10 1 4.97 -15.74 22.60 o -7 10 1 56.09 33.13 22.59 o -6 10 1 287.42 325.76 32.81 o -5 10 1 1.37 24.95 24.34 o -4 10 1 3.84 3.91 14.59 o -3 10 1 80.25 64.12 14.71 o -2 10 1 137.67 136.93 17.73 o -1 10 1 157.40 176.28 24.84 o 0 10 1 116.29 161.35 23.93 o 1 10 1 155.59 158.43 24.00 o 2 10 1 134.19 107.20 16.92 o 3 10 1 84.91 57.22 14.64 o 4 10 1 3.71 -4.33 14.63 o 5 10 1 1.48 37.12 15.63 o 6 10 1 283.19 316.62 53.55 o 7 10 1 56.43 32.32 22.23 o 8 10 1 4.78 17.19 25.06 o -7 11 1 42.60 74.43 26.29 o -6 11 1 53.24 33.12 22.06 o -5 11 1 348.90 358.98 68.16 o -4 11 1 150.33 168.05 21.16 o -3 11 1 56.93 56.95 22.74 o -2 11 1 8.40 31.53 20.77 o -1 11 1 94.79 80.44 22.31 o 0 11 1 6.38 -11.96 18.40 o 1 11 1 97.08 92.29 22.38 o 2 11 1 7.32 30.76 20.71 o 3 11 1 59.26 43.92 15.94 o 4 11 1 152.47 175.15 21.62 o 5 11 1 348.85 404.49 51.33 o 6 11 1 52.47 92.24 34.21 o 7 11 1 43.28 72.10 24.35 o -6 12 1 7.08 -11.13 23.00 o -5 12 1 38.58 41.64 35.99 o -4 12 1 62.75 64.96 25.45 o -3 12 1 1.93 -29.83 19.88 o -2 12 1 33.66 28.74 24.81 o -1 12 1 128.44 152.90 27.17 o 0 12 1 0.03 -1.58 20.53 o 1 12 1 122.47 149.66 27.29 o 2 12 1 36.51 88.63 25.50 o 3 12 1 1.77 -31.80 35.32 o 4 12 1 66.28 103.89 35.12 o 5 12 1 38.14 37.09 26.67 o 6 12 1 7.07 6.82 23.99 o -3 13 1 4.34 -5.26 25.89 o -2 13 1 55.63 74.84 26.57 o -1 13 1 171.48 131.08 28.73 o 0 13 1 6.89 13.47 25.00 o 1 13 1 172.26 202.89 33.17 o 2 13 1 55.16 30.98 25.34 o 3 13 1 3.94 19.97 26.86 o 1 0 2 17660.63 16194.58 205.82 o 2 0 2 11579.43 11281.35 119.99 o 3 0 2 8126.92 7575.38 74.43 o 4 0 2 2774.67 2662.72 39.50 o 5 0 2 983.14 941.55 18.47 o 6 0 2 27.25 44.99 7.60 o 7 0 2 1.63 -6.51 9.79 o 8 0 2 404.38 414.27 24.39 o 9 0 2 95.81 131.43 19.92 o 10 0 2 252.60 301.63 26.39 o 11 0 2 14.08 -5.76 19.15 o 12 0 2 146.34 133.55 24.86 o -12 1 2 87.29 94.98 34.65 o -11 1 2 34.34 67.03 21.33 o -10 1 2 705.69 695.74 33.82 o -9 1 2 72.44 46.57 25.24 o -8 1 2 133.34 149.47 14.54 o -7 1 2 1427.60 1526.04 71.32 o -6 1 2 499.52 506.20 17.45 o -5 1 2 2994.39 2877.21 144.29 o -4 1 2 7408.65 7653.48 145.86 o -3 1 2 1156.80 1059.45 17.10 o -2 1 2 5406.98 5167.62 109.70 o -1 1 2 1944.06 2046.13 31.52 o 0 1 2 9480.22 8658.99 113.84 o 1 1 2 1890.70 1963.21 30.11 o 2 1 2 5389.24 5109.85 73.63 o 3 1 2 1120.98 1086.33 17.32 o 4 1 2 7445.69 7755.74 78.68 o 5 1 2 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