#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:04:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181139 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221884.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_2221884_Fobs loop_ _publ_author_name 'Hong, Yan-Ping' 'Song, Bao-An' 'Shangguan, Xin-Chen' _publ_section_title ; Dimethyl [(4-fluorophenyl)(6-methoxybenzothiazol-2-ylamino)methyl]phosphonate ; _journal_coeditor_code AT2769 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1199 _journal_page_last o1200 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.109 _cell_angle_gamma 90.000 _cell_length_a 19.7615 _cell_length_b 15.7810 _cell_length_c 14.3947 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file at2769Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 434.60 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+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 2 0 0 1485.26 1499.20 64.11 o 4 0 0 128.00 238.81 14.18 o 6 0 0 9840.55 11074.17 294.81 o 8 0 0 4546.42 4619.54 135.88 o 10 0 0 12291.42 12710.04 346.89 o 12 0 0 1854.62 1904.63 90.19 o 14 0 0 2034.66 2052.80 94.47 o 16 0 0 280.69 243.60 57.87 o 18 0 0 114.72 116.28 50.57 o 20 0 0 302.63 399.60 87.61 o 3 1 0 1564.88 1725.83 45.89 o 5 1 0 373.55 416.71 14.35 o 7 1 0 5683.30 5710.09 113.83 o 9 1 0 1832.74 1894.49 47.51 o 11 1 0 360.28 363.49 19.56 o 13 1 0 1887.23 1925.28 66.10 o 15 1 0 24.97 16.31 14.93 o 17 1 0 97.83 109.07 74.97 o 19 1 0 132.39 125.72 39.03 o 0 2 0 3.38 32.94 4.99 o 2 2 0 15342.19 16370.83 370.10 o 4 2 0 10056.39 9571.07 588.33 o 6 2 0 1925.08 1695.85 39.39 o 8 2 0 925.70 886.09 34.06 o 10 2 0 2842.75 2665.41 67.14 o 12 2 0 2966.37 2864.02 85.99 o 14 2 0 4.92 1.04 14.18 o 16 2 0 5.88 26.99 16.47 o 18 2 0 108.20 81.58 34.99 o 1 3 0 60670.20 59152.91 1085.44 o 3 3 0 4546.16 4117.36 85.21 o 5 3 0 8967.59 8433.57 189.91 o 7 3 0 924.16 892.87 25.10 o 9 3 0 7519.64 8010.26 158.49 o 11 3 0 4864.39 4815.47 126.79 o 13 3 0 1132.92 1086.40 55.61 o 15 3 0 322.40 307.23 30.32 o 17 3 0 15.69 26.40 23.45 o 19 3 0 320.06 363.99 123.49 o 0 4 0 887.84 885.38 42.20 o 2 4 0 841.88 735.06 19.85 o 4 4 0 6157.66 7308.11 147.40 o 6 4 0 1540.62 1472.34 38.81 o 8 4 0 1045.54 1052.16 58.73 o 10 4 0 1257.14 1142.63 57.85 o 12 4 0 1714.97 1706.69 61.28 o 14 4 0 1047.86 1022.98 49.45 o 16 4 0 166.89 238.17 29.87 o 18 4 0 90.89 50.82 31.70 o 1 5 0 57671.70 57647.92 1064.37 o 3 5 0 219.31 225.02 14.24 o 5 5 0 530.26 549.91 24.34 o 7 5 0 10535.16 10628.55 213.32 o 9 5 0 1286.44 1354.86 48.53 o 11 5 0 934.08 922.36 42.52 o 13 5 0 306.26 333.92 39.88 o 15 5 0 5633.36 5332.31 149.42 o 17 5 0 273.87 258.68 33.01 o 19 5 0 4.85 -19.80 28.40 o 0 6 0 2419.90 2377.64 98.83 o 2 6 0 988.10 1164.78 31.10 o 4 6 0 6031.09 6405.09 115.29 o 6 6 0 653.47 650.70 24.97 o 8 6 0 5174.90 5095.99 112.11 o 10 6 0 929.88 991.57 42.66 o 12 6 0 3565.90 3800.04 109.65 o 14 6 0 1156.08 1079.81 51.55 o 16 6 0 254.09 232.33 30.39 o 18 6 0 69.98 82.16 25.33 o 1 7 0 761.52 794.79 25.04 o 3 7 0 2011.13 2110.74 80.48 o 5 7 0 9655.75 9887.05 174.29 o 7 7 0 2646.02 2670.77 67.17 o 9 7 0 2339.00 2451.33 122.23 o 11 7 0 384.21 409.41 39.03 o 13 7 0 2457.54 2553.37 97.66 o 15 7 0 2.02 3.09 16.84 o 17 7 0 136.19 121.45 25.68 o 0 8 0 18304.32 18584.26 420.40 o 2 8 0 3721.67 4102.84 89.31 o 4 8 0 326.12 401.38 17.79 o 6 8 0 750.60 718.65 28.56 o 8 8 0 330.19 351.17 25.04 o 10 8 0 723.85 688.88 37.16 o 12 8 0 633.72 584.66 107.25 o 14 8 0 278.87 266.73 37.31 o 16 8 0 97.22 79.21 23.72 o 18 8 0 16.59 17.29 25.86 o 1 9 0 1635.19 1611.98 41.25 o 3 9 0 1063.90 983.69 56.82 o 5 9 0 1678.49 1592.48 55.56 o 7 9 0 1165.67 1137.40 46.23 o 9 9 0 4588.72 4601.28 123.03 o 11 9 0 953.24 977.83 50.53 o 13 9 0 1619.21 1650.73 134.36 o 15 9 0 31.32 17.87 23.21 o 17 9 0 115.64 108.44 33.10 o 0 10 0 17856.70 17776.56 407.21 o 2 10 0 1048.44 1131.48 52.10 o 4 10 0 112.72 99.45 16.00 o 6 10 0 2242.67 2174.61 75.72 o 8 10 0 4739.70 4802.68 153.97 o 10 10 0 2211.05 2263.14 95.63 o 12 10 0 556.36 525.66 81.65 o 14 10 0 123.38 191.04 34.65 o 16 10 0 6.27 20.33 23.95 o 1 11 0 2407.29 2355.83 51.38 o 3 11 0 6399.31 6442.27 151.69 o 5 11 0 8.48 -9.35 10.34 o 7 11 0 3049.55 2964.73 180.57 o 9 11 0 761.96 753.98 54.94 o 11 11 0 771.97 830.66 73.37 o 13 11 0 69.82 40.14 22.36 o 15 11 0 15.33 8.41 23.52 o 0 12 0 536.69 644.31 82.36 o 2 12 0 4483.29 4153.05 132.69 o 4 12 0 3584.57 3370.23 93.59 o 6 12 0 1475.19 1472.89 55.74 o 8 12 0 1413.14 1540.23 104.28 o 10 12 0 160.84 173.53 38.55 o 12 12 0 186.68 154.37 29.80 o 14 12 0 144.65 203.99 54.76 o 1 13 0 752.95 742.20 36.89 o 3 13 0 223.06 155.72 28.73 o 5 13 0 58.01 63.69 23.60 o 7 13 0 1665.51 1734.55 70.43 o 9 13 0 900.83 911.94 53.29 o 11 13 0 1.60 25.00 20.68 o 13 13 0 15.41 10.95 20.87 o 0 14 0 2.14 -9.88 19.13 o 2 14 0 1050.83 1210.41 66.02 o 4 14 0 190.89 166.98 31.45 o 6 14 0 640.64 850.38 68.96 o 8 14 0 3.00 11.76 24.56 o 10 14 0 23.54 36.95 29.41 o 12 14 0 339.31 237.94 49.89 o 1 15 0 258.47 227.44 34.53 o 3 15 0 657.14 692.20 53.73 o 5 15 0 2527.42 2539.45 123.24 o 7 15 0 161.34 209.19 41.57 o 9 15 0 159.56 152.64 38.62 o 11 15 0 73.83 79.48 38.21 o 0 16 0 2205.49 2119.79 223.48 o 2 16 0 128.06 103.86 31.64 o 4 16 0 17.22 32.46 26.60 o 6 16 0 364.63 391.77 86.45 o 8 16 0 741.99 773.53 72.98 o 10 16 0 284.34 320.95 54.36 o 1 17 0 44.45 27.63 54.64 o 3 17 0 60.98 28.39 50.87 o 5 17 0 616.32 613.27 64.41 o 7 17 0 8.22 -21.08 26.52 o 0 18 0 1173.54 1402.69 206.21 o 2 18 0 12.28 45.92 56.68 o 4 18 0 7.56 -69.98 71.76 o 6 18 0 395.89 410.40 59.07 o -19 1 1 86.17 71.94 34.06 o -17 1 1 972.24 933.08 71.83 o -15 1 1 50.67 66.33 17.32 o -13 1 1 403.09 361.19 21.49 o -11 1 1 604.69 563.01 23.54 o -9 1 1 2773.89 2921.91 66.02 o -7 1 1 132.59 148.27 10.09 o -5 1 1 3176.07 3250.23 74.50 o -3 1 1 3037.67 2795.90 51.14 o -1 1 1 758.33 850.63 24.81 o 1 1 1 69775.34 68275.55 1276.59 o 3 1 1 177.58 150.15 10.54 o 5 1 1 2766.66 2909.75 68.70 o 7 1 1 136.88 155.76 11.03 o 9 1 1 5597.91 5155.36 107.83 o 11 1 1 178.28 185.93 18.25 o 13 1 1 297.99 294.18 30.60 o 15 1 1 261.93 297.17 64.11 o 17 1 1 1207.33 1328.96 124.12 o 19 1 1 252.15 310.73 78.62 o -20 2 1 232.37 302.44 54.43 o -18 2 1 136.45 206.93 53.24 o -16 2 1 1362.52 1335.31 57.19 o -14 2 1 774.00 750.89 39.99 o -12 2 1 9.82 5.92 7.91 o -10 2 1 79.43 37.48 8.11 o -8 2 1 151.51 230.26 21.85 o -6 2 1 409.35 329.89 13.96 o -4 2 1 18344.56 17307.05 317.71 o -2 2 1 1269.08 1198.61 23.77 o 0 2 1 227.82 222.18 24.40 o 2 2 1 19153.34 20003.74 378.90 o 4 2 1 10863.50 10290.20 192.05 o 6 2 1 7249.55 7478.47 144.64 o 8 2 1 1805.37 1824.25 45.27 o 10 2 1 119.49 151.50 13.30 o 12 2 1 2803.07 2793.04 85.27 o 14 2 1 694.73 693.79 40.74 o 16 2 1 0.97 -12.76 21.84 o 18 2 1 47.37 37.95 29.94 o -19 3 1 48.50 26.16 53.69 o -17 3 1 350.04 399.57 53.34 o -15 3 1 94.48 79.53 19.62 o -13 3 1 259.61 236.60 34.77 o -11 3 1 7147.11 6967.12 144.06 o -9 3 1 92.07 104.19 12.70 o -7 3 1 1242.90 1240.63 32.39 o -5 3 1 2603.38 2601.84 54.47 o -3 3 1 68844.05 63922.56 1337.49 o -1 3 1 110286.88 105981.93 3695.04 o 1 3 1 303.79 288.20 15.97 o 3 3 1 458.32 335.80 21.13 o 5 3 1 981.58 1014.52 33.55 o 7 3 1 10058.23 9579.59 184.30 o 9 3 1 1481.53 1638.08 53.00 o 11 3 1 1419.87 1336.87 51.15 o 13 3 1 1504.75 1627.45 61.63 o 15 3 1 2.14 -1.86 16.10 o 17 3 1 1.69 -3.65 24.73 o 19 3 1 284.06 317.29 54.04 o -20 4 1 64.00 86.53 37.80 o -18 4 1 43.42 18.17 18.77 o -16 4 1 1669.58 1824.60 71.23 o -14 4 1 1258.30 1351.60 59.15 o -12 4 1 1465.83 1358.37 52.82 o -10 4 1 1698.19 1578.80 42.33 o -8 4 1 3124.06 3089.29 67.55 o -6 4 1 9796.81 10207.80 176.00 o -4 4 1 3712.43 3919.79 71.42 o -2 4 1 94.52 72.99 6.50 o 0 4 1 4041.49 3509.53 83.35 o 2 4 1 6710.46 6161.80 124.61 o 4 4 1 2134.46 2229.48 65.18 o 6 4 1 55.47 121.52 20.12 o 8 4 1 12942.58 13149.68 283.10 o 10 4 1 6184.21 6188.41 206.59 o 12 4 1 311.32 307.08 28.24 o 14 4 1 109.74 79.16 19.53 o 16 4 1 933.52 1013.46 53.57 o 18 4 1 41.32 34.98 31.00 o -19 5 1 10.76 6.79 20.16 o -17 5 1 49.95 50.46 20.64 o -15 5 1 244.91 225.22 28.22 o -13 5 1 442.83 461.72 33.57 o -11 5 1 133.29 132.43 19.18 o -9 5 1 141.41 134.97 16.79 o -7 5 1 4369.23 4652.23 96.54 o -5 5 1 912.54 971.17 26.12 o -3 5 1 2535.85 2758.13 125.47 o -1 5 1 16344.98 17362.48 325.88 o 1 5 1 8.42 5.43 4.50 o 3 5 1 1221.06 1166.47 37.55 o 5 5 1 821.37 730.57 25.61 o 7 5 1 71.87 60.06 11.45 o 9 5 1 2481.41 2507.89 74.94 o 11 5 1 132.48 104.94 25.80 o 13 5 1 165.08 160.07 23.41 o 15 5 1 389.23 361.63 34.20 o 17 5 1 2.23 36.21 20.81 o -18 6 1 212.32 196.12 40.78 o -16 6 1 1726.81 1813.18 72.61 o -14 6 1 408.56 392.79 33.71 o -12 6 1 1149.96 1117.81 48.52 o -10 6 1 89.92 141.03 18.89 o -8 6 1 3520.16 3559.25 82.75 o -6 6 1 3639.04 3694.59 77.93 o -4 6 1 6547.17 6824.28 126.15 o -2 6 1 25.27 33.33 5.57 o 0 6 1 3664.36 4232.55 88.88 o 2 6 1 6431.63 6333.74 127.76 o 4 6 1 608.24 656.77 24.34 o 6 6 1 2737.89 2832.37 70.68 o 8 6 1 2984.33 2922.14 82.81 o 10 6 1 3738.33 3719.33 104.03 o 12 6 1 537.23 424.66 32.83 o 14 6 1 40.45 29.44 17.72 o 16 6 1 1286.16 1324.04 67.09 o 18 6 1 104.13 105.64 28.29 o -19 7 1 13.02 21.81 21.71 o -17 7 1 369.39 315.84 35.23 o -15 7 1 276.70 237.09 27.06 o -13 7 1 5274.56 5180.75 142.08 o -11 7 1 4076.65 3999.40 112.15 o -9 7 1 1614.45 1613.98 55.32 o -7 7 1 850.48 1070.60 35.69 o -5 7 1 0.28 4.14 4.90 o -3 7 1 7813.74 8188.61 163.42 o -1 7 1 449.76 287.03 27.13 o 1 7 1 853.66 944.19 50.11 o 3 7 1 1533.66 1578.77 40.41 o 5 7 1 72.37 103.79 12.49 o 7 7 1 1022.13 953.72 45.16 o 9 7 1 10163.85 9718.19 230.47 o 11 7 1 135.99 172.45 32.30 o 13 7 1 161.28 164.18 24.98 o 15 7 1 34.12 24.39 19.07 o 17 7 1 745.09 821.77 90.55 o -18 8 1 364.94 437.01 42.71 o -16 8 1 200.54 230.32 30.06 o -14 8 1 244.68 271.76 50.30 o -12 8 1 660.05 631.84 38.93 o -10 8 1 1121.96 1150.25 47.10 o -8 8 1 1500.62 1621.55 54.51 o -6 8 1 264.55 280.66 25.93 o -4 8 1 15914.43 16274.42 287.87 o -2 8 1 7.42 11.78 6.34 o 0 8 1 740.63 669.36 20.93 o 2 8 1 2268.92 2496.04 105.99 o 4 8 1 1960.53 2094.07 51.11 o 6 8 1 122.23 90.65 12.38 o 8 8 1 1381.63 1321.66 48.62 o 10 8 1 349.60 327.54 28.14 o 12 8 1 399.39 383.78 32.94 o 14 8 1 1084.06 1098.76 74.88 o 16 8 1 10.91 16.49 23.74 o -17 9 1 63.95 86.89 30.43 o -15 9 1 100.94 57.55 20.67 o -13 9 1 463.89 557.16 37.02 o -11 9 1 412.43 412.33 54.44 o -9 9 1 14.46 9.33 10.67 o -7 9 1 26.25 22.72 17.58 o -5 9 1 1.98 -1.54 6.23 o -3 9 1 324.09 350.59 17.14 o -1 9 1 11655.75 12410.25 243.18 o 1 9 1 2329.24 2112.17 54.26 o 3 9 1 430.90 386.85 20.85 o 5 9 1 574.20 621.34 42.59 o 7 9 1 143.39 152.47 17.11 o 9 9 1 5877.27 6043.75 188.33 o 11 9 1 87.73 61.39 48.79 o 13 9 1 66.35 58.48 43.27 o 15 9 1 34.69 39.16 23.99 o -16 10 1 1.09 -5.19 21.25 o -14 10 1 39.24 18.46 19.90 o -12 10 1 475.95 435.07 52.46 o -10 10 1 367.89 323.55 31.43 o -8 10 1 156.11 203.85 24.06 o -6 10 1 780.41 916.04 38.65 o -4 10 1 649.76 645.19 24.62 o -2 10 1 2620.20 2922.38 65.93 o 0 10 1 188.17 176.54 20.57 o 2 10 1 1502.60 1494.52 51.10 o 4 10 1 500.51 494.74 36.13 o 6 10 1 205.34 207.05 22.94 o 8 10 1 1346.98 1394.36 115.57 o 10 10 1 461.97 462.06 41.42 o 12 10 1 13.41 15.00 19.38 o 14 10 1 185.42 181.66 42.29 o 16 10 1 7.45 -1.85 24.44 o -17 11 1 215.68 213.16 62.33 o -15 11 1 5.54 20.27 21.80 o -13 11 1 126.23 150.82 48.23 o -11 11 1 42.41 71.73 21.60 o -9 11 1 779.86 821.60 45.77 o -7 11 1 628.28 648.72 50.32 o -5 11 1 369.65 329.76 26.09 o -3 11 1 452.72 348.51 29.13 o -1 11 1 544.99 617.50 32.18 o 1 11 1 88.26 92.54 13.15 o 3 11 1 2102.84 2125.75 120.98 o 5 11 1 40.89 26.94 28.99 o 7 11 1 21.02 18.81 14.96 o 9 11 1 657.73 660.67 47.22 o 11 11 1 345.78 321.68 39.34 o 13 11 1 141.50 91.96 54.94 o 15 11 1 64.55 40.16 28.14 o -16 12 1 130.16 121.87 34.08 o -14 12 1 35.89 102.08 34.07 o -12 12 1 82.46 37.01 20.84 o -10 12 1 646.64 652.87 44.68 o -8 12 1 2558.87 2548.67 88.59 o -6 12 1 1679.58 1701.81 75.28 o -4 12 1 0.72 -8.78 18.48 o -2 12 1 761.08 769.40 35.93 o 0 12 1 654.95 695.90 28.68 o 2 12 1 10411.73 9723.70 241.29 o 4 12 1 2824.61 2991.51 113.59 o 6 12 1 140.06 172.28 25.68 o 8 12 1 6758.80 6752.83 209.44 o 10 12 1 2043.64 2211.19 95.18 o 12 12 1 398.97 340.68 56.89 o 14 12 1 24.26 61.59 28.32 o -15 13 1 0.72 12.64 24.39 o -13 13 1 102.97 33.69 23.55 o -11 13 1 1868.69 2133.28 86.44 o -9 13 1 157.62 188.97 37.37 o -7 13 1 2397.59 2468.74 115.34 o -5 13 1 1500.99 1682.88 82.66 o -3 13 1 3880.87 4087.57 135.12 o -1 13 1 4568.81 4543.11 115.69 o 1 13 1 368.33 371.17 36.99 o 3 13 1 2454.32 2480.93 83.56 o 5 13 1 0.72 -1.43 13.24 o 7 13 1 549.35 642.04 86.28 o 9 13 1 360.52 416.39 70.07 o 11 13 1 783.09 752.58 59.74 o 13 13 1 4.49 -16.26 20.99 o -14 14 1 33.21 20.72 33.14 o -12 14 1 2.03 -22.39 25.03 o -10 14 1 60.53 106.56 34.21 o -8 14 1 320.96 341.11 48.18 o -6 14 1 445.19 330.87 45.94 o -4 14 1 1786.85 1754.51 96.61 o -2 14 1 122.43 88.90 25.59 o 0 14 1 1152.33 1242.70 71.21 o 2 14 1 1762.24 1655.49 79.14 o 4 14 1 1961.45 1942.48 88.11 o 6 14 1 714.95 665.74 61.21 o 8 14 1 1.23 10.22 17.07 o 10 14 1 40.28 10.92 19.94 o 12 14 1 35.95 25.90 24.12 o -11 15 1 343.29 390.42 57.96 o -9 15 1 11.02 51.11 31.10 o -7 15 1 22.31 15.90 25.23 o -5 15 1 414.56 360.58 43.37 o -3 15 1 1.45 -10.93 20.61 o -1 15 1 92.84 26.87 61.44 o 1 15 1 184.58 228.57 58.66 o 3 15 1 50.04 23.37 24.43 o 5 15 1 601.55 522.13 56.83 o 7 15 1 89.14 117.16 36.81 o 9 15 1 52.76 19.58 96.52 o 11 15 1 9.62 7.85 42.38 o -10 16 1 246.29 229.09 47.56 o -8 16 1 0.07 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