#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017275.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_2017275_Fobs loop_ _publ_author_name 'Sridhar, Balasubramanian' 'Ravikumar, Krishnan' _publ_section_title ; Lamotrigine, an antiepileptic drug, and its chloride and nitrate salts ; _journal_coeditor_code DN3123 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o460 _journal_page_last o464 _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 109.172 _cell_angle_gamma 90.000 _cell_length_a 19.1358 _cell_length_b 8.6409 _cell_length_c 13.5549 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file dn3123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AE47m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.19 _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 2446.47 2463.41 60.51 o 4 0 0 160.81 180.78 3.40 o 6 0 0 15419.49 15729.02 388.63 o 8 0 0 22430.43 22397.52 344.36 o 10 0 0 7173.85 7610.31 118.39 o 12 0 0 12.99 13.01 2.20 o 14 0 0 983.84 895.11 16.28 o 16 0 0 1929.04 1781.58 30.43 o 18 0 0 78.62 59.48 3.87 o 20 0 0 8.57 10.61 3.16 o 1 1 0 2821.18 2839.86 29.60 o 3 1 0 16256.37 17238.50 157.32 o 5 1 0 65243.15 66918.98 913.25 o 7 1 0 244.15 291.67 4.11 o 9 1 0 8877.91 8951.08 108.80 o 11 1 0 975.87 1046.73 14.25 o 13 1 0 1507.81 1499.06 19.93 o 15 1 0 454.78 442.44 6.81 o 17 1 0 1695.91 1783.82 21.73 o 19 1 0 4.58 9.93 1.82 o 21 1 0 90.99 81.35 3.47 o 0 2 0 26655.66 26790.53 385.66 o 2 2 0 447.28 608.23 6.41 o 4 2 0 3114.31 2880.88 26.71 o 6 2 0 2580.65 2591.32 24.14 o 8 2 0 326.56 286.07 3.33 o 10 2 0 5703.22 6111.29 67.36 o 12 2 0 1352.24 1321.22 17.73 o 14 2 0 37.97 39.36 1.94 o 16 2 0 0.76 2.38 1.42 o 18 2 0 317.55 315.36 6.76 o 20 2 0 10.12 7.28 1.88 o 1 3 0 3475.80 3308.98 32.31 o 3 3 0 431.24 376.59 7.08 o 5 3 0 14.88 21.70 1.00 o 7 3 0 10770.67 11742.91 107.23 o 9 3 0 348.31 403.03 4.61 o 11 3 0 373.05 326.03 5.21 o 13 3 0 112.75 136.70 3.66 o 15 3 0 23.74 19.00 2.58 o 17 3 0 12.04 7.88 2.12 o 19 3 0 117.16 115.78 4.59 o 0 4 0 16072.97 15147.92 194.70 o 2 4 0 9379.49 9124.25 87.93 o 4 4 0 14.20 15.70 1.77 o 6 4 0 3151.11 3072.03 30.56 o 8 4 0 1937.97 1926.55 18.48 o 10 4 0 79.20 69.39 1.85 o 12 4 0 141.26 136.81 3.67 o 14 4 0 113.22 126.93 4.03 o 16 4 0 637.95 626.77 12.57 o 18 4 0 0.26 2.23 2.23 o 1 5 0 415.99 492.75 5.85 o 3 5 0 1608.06 1568.32 16.08 o 5 5 0 5975.31 5865.16 61.46 o 7 5 0 203.80 190.18 5.20 o 9 5 0 127.68 126.35 2.47 o 11 5 0 42.53 42.49 2.58 o 13 5 0 598.70 556.60 13.09 o 15 5 0 136.94 142.63 4.72 o 17 5 0 301.47 303.24 7.41 o 0 6 0 5279.35 5143.16 93.01 o 2 6 0 375.10 326.77 5.23 o 4 6 0 35.52 35.07 1.40 o 6 6 0 43.13 44.41 1.73 o 8 6 0 526.92 476.76 6.61 o 10 6 0 1899.92 1889.83 21.26 o 12 6 0 34.39 36.13 2.54 o 14 6 0 81.48 87.01 3.85 o 16 6 0 25.88 16.74 2.90 o 1 7 0 6223.41 6286.09 71.29 o 3 7 0 1767.40 1769.02 23.00 o 5 7 0 285.94 299.33 10.64 o 7 7 0 1238.29 1130.44 17.00 o 9 7 0 1242.59 1182.34 14.16 o 11 7 0 347.23 279.09 5.55 o 13 7 0 334.61 359.54 7.91 o 15 7 0 607.51 627.27 16.22 o 0 8 0 2880.82 2900.12 93.81 o 2 8 0 858.85 821.45 11.46 o 4 8 0 1044.84 1004.62 13.52 o 6 8 0 387.30 374.31 9.62 o 8 8 0 120.12 81.77 2.95 o 10 8 0 220.32 182.21 4.35 o 12 8 0 4.71 4.02 2.30 o 1 9 0 458.57 408.61 11.93 o 3 9 0 1656.80 1572.00 36.44 o 5 9 0 10.27 10.10 1.86 o 7 9 0 264.26 264.95 8.07 o 9 9 0 373.35 343.06 6.61 o 0 10 0 31.29 40.98 4.29 o 2 10 0 175.10 181.29 5.86 o 4 10 0 65.02 65.45 4.51 o -21 1 1 441.77 458.63 9.38 o -19 1 1 139.44 122.42 3.56 o -17 1 1 433.22 408.01 6.55 o -15 1 1 268.27 249.06 5.18 o -13 1 1 2457.81 2202.57 32.51 o -11 1 1 1597.16 1529.72 18.08 o -9 1 1 1812.39 2016.48 22.91 o -7 1 1 2635.79 2405.34 26.46 o -5 1 1 23284.28 24324.85 221.06 o -3 1 1 12648.41 13215.01 120.59 o -1 1 1 18902.11 19314.65 183.56 o 1 1 1 8660.53 8362.49 86.28 o 3 1 1 319.87 301.82 3.59 o 5 1 1 14039.87 14442.89 131.45 o 7 1 1 1021.97 982.67 10.37 o 9 1 1 2390.57 2332.10 29.37 o 11 1 1 2781.52 2892.12 36.44 o 13 1 1 63.94 56.47 2.09 o 15 1 1 181.23 150.86 3.62 o 17 1 1 166.10 178.11 4.16 o 19 1 1 142.99 131.81 3.86 o -20 2 1 250.99 235.16 5.15 o -18 2 1 1515.61 1576.88 19.52 o -16 2 1 1403.01 1421.13 18.47 o -14 2 1 922.02 898.55 11.73 o -12 2 1 390.65 420.42 6.13 o -10 2 1 9990.51 10004.08 99.20 o -8 2 1 392.21 443.26 4.73 o -6 2 1 2979.37 3018.17 27.93 o -4 2 1 8601.70 8834.60 80.73 o -2 2 1 8301.19 8262.51 75.58 o 0 2 1 483.56 427.02 5.38 o 2 2 1 2545.34 2459.06 24.09 o 4 2 1 30237.64 31041.40 282.28 o 6 2 1 20520.00 20959.70 190.69 o 8 2 1 284.39 433.17 4.69 o 10 2 1 324.10 310.57 6.01 o 12 2 1 4263.16 4365.31 48.98 o 14 2 1 722.01 659.12 9.16 o 16 2 1 170.95 157.97 4.00 o 18 2 1 231.62 229.58 5.28 o 20 2 1 142.23 118.50 4.27 o -19 3 1 29.31 28.88 2.37 o -17 3 1 2.72 2.64 1.83 o -15 3 1 4396.25 4493.87 50.63 o -13 3 1 2812.48 2814.14 32.24 o -11 3 1 9759.19 9747.06 89.34 o -9 3 1 4625.36 4705.18 43.53 o -7 3 1 503.19 480.19 5.28 o -5 3 1 17885.85 18771.21 171.04 o -3 3 1 7393.52 6944.00 63.73 o -1 3 1 9557.61 9302.80 84.99 o 1 3 1 15534.41 15346.06 147.59 o 3 3 1 380.94 361.74 4.18 o 5 3 1 4220.11 4685.96 46.00 o 7 3 1 3468.51 3600.75 33.54 o 9 3 1 3118.65 2848.76 29.10 o 11 3 1 7536.17 7673.72 84.64 o 13 3 1 167.38 143.91 3.32 o 15 3 1 49.60 48.31 2.34 o 17 3 1 698.02 685.23 23.18 o 19 3 1 440.29 427.76 10.15 o -20 4 1 2.20 -0.84 2.23 o -18 4 1 145.01 155.12 6.61 o -16 4 1 861.39 811.24 13.02 o -14 4 1 6302.31 6450.84 97.67 o -12 4 1 4437.66 4707.47 57.25 o -10 4 1 2651.68 2559.59 24.34 o -8 4 1 438.56 401.41 4.68 o -6 4 1 3906.59 4082.61 37.93 o -4 4 1 8361.94 8786.50 85.02 o -2 4 1 747.45 694.54 7.14 o 0 4 1 1179.57 1051.11 12.78 o 2 4 1 33.89 31.14 1.20 o 4 4 1 2458.42 3331.35 32.80 o 6 4 1 4236.88 4159.08 40.79 o 8 4 1 2022.92 2055.62 19.68 o 10 4 1 508.53 470.87 6.45 o 12 4 1 582.77 559.50 11.77 o 14 4 1 0.39 1.56 1.78 o 16 4 1 25.18 28.48 2.63 o 18 4 1 48.37 46.68 3.35 o -19 5 1 678.91 712.43 15.81 o -17 5 1 446.01 488.31 9.58 o -15 5 1 391.78 366.74 8.70 o -13 5 1 133.14 124.62 4.07 o -11 5 1 4.91 10.06 1.70 o -9 5 1 1273.08 1228.05 16.89 o -7 5 1 844.15 837.87 9.33 o -5 5 1 1967.85 2024.75 20.56 o -3 5 1 1517.50 1620.77 16.70 o -1 5 1 116.91 126.19 3.16 o 1 5 1 1371.63 1360.43 14.05 o 3 5 1 3305.29 3210.34 31.80 o 5 5 1 1929.73 1715.74 17.70 o 7 5 1 101.50 92.71 1.96 o 9 5 1 301.34 310.53 4.76 o 11 5 1 2.17 3.83 1.39 o 13 5 1 26.89 31.29 3.06 o 15 5 1 66.90 65.20 3.60 o 17 5 1 8.50 4.94 2.34 o -16 6 1 364.06 391.51 8.48 o -14 6 1 793.91 785.94 13.50 o -12 6 1 539.16 528.00 9.71 o -10 6 1 188.23 155.68 3.12 o -8 6 1 863.92 869.43 9.88 o -6 6 1 11.54 7.18 0.92 o -4 6 1 41.53 24.97 1.48 o -2 6 1 3822.29 3743.39 39.60 o 0 6 1 1912.49 1782.73 19.77 o 2 6 1 1505.30 1443.34 15.21 o 4 6 1 1227.75 1227.77 14.21 o 6 6 1 2223.21 2204.48 26.30 o 8 6 1 1314.22 1264.63 14.87 o 10 6 1 1972.09 1955.06 21.95 o 12 6 1 97.78 101.69 3.85 o 14 6 1 197.42 187.03 5.28 o 16 6 1 36.69 39.26 3.18 o -15 7 1 352.83 396.13 8.76 o -13 7 1 408.48 450.84 9.20 o -11 7 1 624.49 605.18 9.44 o -9 7 1 139.82 136.00 3.34 o -7 7 1 12.04 11.97 2.90 o -5 7 1 463.26 447.48 8.04 o -3 7 1 2041.95 1976.02 21.96 o -1 7 1 10.39 8.43 1.48 o 1 7 1 2802.63 2787.65 30.22 o 3 7 1 1022.63 929.38 12.23 o 5 7 1 284.75 262.56 4.93 o 7 7 1 391.38 426.55 6.42 o 9 7 1 1056.88 1068.82 13.13 o 11 7 1 392.92 380.23 6.92 o 13 7 1 108.92 116.41 5.40 o 15 7 1 280.62 295.87 8.54 o -12 8 1 336.98 361.53 9.23 o -10 8 1 78.20 74.74 2.95 o -8 8 1 293.21 278.28 5.36 o -6 8 1 4.34 11.72 1.74 o -4 8 1 980.74 964.16 14.49 o -2 8 1 68.62 57.89 2.41 o 0 8 1 156.70 163.13 4.04 o 2 8 1 414.51 394.73 7.65 o 4 8 1 4.77 7.42 1.74 o 6 8 1 617.92 590.20 9.21 o 8 8 1 6.35 10.42 1.74 o 10 8 1 49.27 53.53 3.03 o 12 8 1 65.96 74.80 4.42 o -9 9 1 511.48 492.58 8.24 o -7 9 1 182.37 178.81 4.35 o -5 9 1 89.78 98.78 3.41 o -3 9 1 252.30 270.91 6.07 o -1 9 1 13.02 16.04 2.47 o 1 9 1 500.35 487.98 8.04 o 3 9 1 1262.04 1263.63 21.61 o 5 9 1 176.87 185.44 7.09 o 7 9 1 243.21 240.78 6.32 o 9 9 1 2.91 0.06 1.65 o -4 10 1 209.14 206.03 5.66 o -2 10 1 31.68 32.30 3.03 o 0 10 1 262.65 270.55 6.63 o 2 10 1 1214.18 1233.78 18.65 o 4 10 1 124.90 107.95 4.36 o -22 0 2 349.33 355.06 36.29 o -20 0 2 458.84 441.48 15.35 o -18 0 2 802.13 702.74 17.56 o -16 0 2 0.32 4.47 1.93 o -14 0 2 2751.75 2564.25 41.75 o -12 0 2 5488.48 5290.38 83.03 o -10 0 2 3071.06 3109.70 54.38 o -8 0 2 592.74 610.14 10.92 o -6 0 2 24499.56 24564.48 316.16 o -4 0 2 798.91 1136.16 18.13 o -2 0 2 2258.64 2357.19 35.74 o 0 0 2 15504.19 17292.12 314.52 o 2 0 2 2179.95 2416.15 31.61 o 4 0 2 63.69 85.19 4.44 o 6 0 2 67.45 52.17 1.53 o 8 0 2 2022.57 1819.96 29.34 o 10 0 2 7622.29 7332.92 114.33 o 12 0 2 2258.38 2133.63 35.14 o 14 0 2 942.15 878.64 16.52 o 16 0 2 1009.43 1010.38 18.63 o 18 0 2 1460.44 1470.31 33.05 o 20 0 2 1037.64 1021.55 21.12 o -21 1 2 183.03 180.71 4.43 o -19 1 2 700.65 690.26 10.04 o -17 1 2 1385.19 1300.98 16.27 o -15 1 2 563.33 576.72 9.15 o -13 1 2 125.42 112.12 2.87 o -11 1 2 3047.02 2923.17 33.13 o -9 1 2 2795.33 2514.95 25.60 o -7 1 2 4178.93 3985.37 39.52 o -5 1 2 16605.26 16763.13 152.56 o -3 1 2 9127.62 8969.64 82.07 o -1 1 2 10988.55 11322.59 118.92 o 1 1 2 76.97 110.00 1.74 o 3 1 2 6.94 23.46 0.65 o 5 1 2 8645.43 8202.48 74.91 o 7 1 2 2797.47 2650.73 26.89 o 9 1 2 378.47 383.59 5.43 o 11 1 2 1015.88 1080.70 13.26 o 13 1 2 1267.46 1168.78 14.54 o 15 1 2 3184.16 3032.52 34.97 o 17 1 2 171.58 177.92 4.14 o 19 1 2 396.18 367.69 7.36 o -20 2 2 7.06 9.97 1.88 o -18 2 2 14.30 15.34 1.88 o -16 2 2 175.09 167.90 3.78 o -14 2 2 313.55 259.00 5.67 o -12 2 2 1349.39 1299.50 20.95 o -10 2 2 316.56 299.73 3.59 o -8 2 2 7348.46 7329.71 67.17 o -6 2 2 7401.17 8087.95 73.95 o -4 2 2 3010.17 2912.37 26.99 o -2 2 2 1754.49 1916.31 17.95 o 0 2 2 430.26 380.68 4.13 o 2 2 2 4878.20 4902.89 50.87 o 4 2 2 1439.45 1355.40 13.76 o 6 2 2 659.46 751.48 7.56 o 8 2 2 607.71 612.31 6.41 o 10 2 2 3972.67 3868.89 49.53 o 12 2 2 616.49 570.30 7.96 o 14 2 2 416.30 382.85 6.20 o 16 2 2 38.93 33.53 2.26 o 18 2 2 71.68 79.43 3.27 o -21 3 2 58.53 51.49 3.17 o -19 3 2 47.31 45.85 2.48 o -17 3 2 144.58 168.34 5.12 o -15 3 2 2465.60 2495.31 30.14 o -13 3 2 4011.76 3919.10 44.47 o -11 3 2 952.32 933.84 9.53 o -9 3 2 4960.50 5345.77 49.45 o -7 3 2 4889.78 5203.59 48.04 o -5 3 2 2722.12 2854.72 26.66 o -3 3 2 338.68 321.17 3.58 o -1 3 2 2644.24 2801.31 27.66 o 1 3 2 2565.40 2476.46 24.65 o 3 3 2 3771.63 4569.36 47.85 o 5 3 2 258.47 248.99 3.26 o 7 3 2 7.67 18.23 1.09 o 9 3 2 5363.21 5573.68 51.58 o 11 3 2 1428.21 1375.15 16.59 o 13 3 2 2465.21 2456.03 31.35 o 15 3 2 14.13 24.60 2.34 o 17 3 2 51.40 45.98 3.03 o 19 3 2 360.88 361.48 8.35 o -20 4 2 256.61 276.46 8.08 o -18 4 2 19.96 17.84 2.16 o -16 4 2 2.77 7.06 3.27 o -14 4 2 2084.68 2065.94 26.46 o -12 4 2 2305.46 2326.42 24.36 o -10 4 2 2958.08 2978.96 30.55 o -8 4 2 1125.15 1189.73 11.76 o -6 4 2 1151.29 1083.16 10.70 o -4 4 2 4852.04 5063.19 46.76 o -2 4 2 518.44 462.64 5.36 o 0 4 2 4.42 24.34 2.04 o 2 4 2 623.20 652.28 7.15 o 4 4 2 7.39 35.21 2.12 o 6 4 2 316.46 237.27 3.31 o 8 4 2 4289.07 4336.04 42.70 o 10 4 2 3071.20 3179.43 34.21 o 12 4 2 458.42 434.94 8.35 o 14 4 2 395.09 347.90 7.52 o 16 4 2 332.73 345.90 7.64 o 18 4 2 758.86 850.61 19.83 o -19 5 2 537.66 509.75 17.57 o -17 5 2 441.61 505.18 9.71 o -15 5 2 239.12 247.52 5.25 o -13 5 2 717.26 762.05 11.33 o -11 5 2 1495.77 1428.81 15.25 o -9 5 2 1644.38 1580.54 16.52 o -7 5 2 1078.94 933.25 10.25 o -5 5 2 530.48 513.00 5.74 o -3 5 2 70.48 89.45 1.66 o -1 5 2 1.49 7.39 1.10 o 1 5 2 7627.18 8123.32 78.76 o 3 5 2 535.30 508.84 6.14 o 5 5 2 1926.27 1837.87 22.10 o 7 5 2 1093.58 935.58 11.16 o 9 5 2 1025.59 1022.42 12.11 o 11 5 2 57.55 55.02 2.99 o 13 5 2 1108.55 1078.60 17.11 o 15 5 2 1432.51 1437.76 22.26 o 17 5 2 8.36 8.00 2.47 o -18 6 2 0.05 2.73 2.47 o -16 6 2 68.57 67.32 3.69 o -14 6 2 134.49 141.49 4.72 o -12 6 2 876.62 906.68 11.64 o -10 6 2 582.23 622.07 7.66 o -8 6 2 5523.28 5783.13 62.62 o -6 6 2 318.30 306.84 4.30 o -4 6 2 4927.67 5027.64 52.69 o -2 6 2 1040.29 1100.34 13.07 o 0 6 2 651.56 577.46 6.91 o 2 6 2 119.24 92.61 2.12 o 4 6 2 667.46 651.97 8.39 o 6 6 2 121.39 109.27 2.70 o 8 6 2 26.98 23.53 1.67 o 10 6 2 1239.50 1253.54 16.76 o 12 6 2 36.96 38.41 2.79 o 14 6 2 390.91 429.52 8.91 o 16 6 2 25.18 33.26 3.03 o -15 7 2 81.25 91.89 4.16 o -13 7 2 920.23 1004.95 16.41 o -11 7 2 15.43 21.65 2.40 o -9 7 2 2.88 1.97 1.28 o -7 7 2 1075.63 1012.66 13.82 o -5 7 2 480.52 529.29 7.20 o -3 7 2 3626.60 3613.06 54.02 o -1 7 2 0.01 0.88 1.57 o 1 7 2 394.64 370.19 8.09 o 3 7 2 11.73 7.11 1.39 o 5 7 2 610.28 644.92 9.21 o 7 7 2 132.14 127.24 3.07 o 9 7 2 1044.84 1150.97 13.95 o 11 7 2 293.39 297.28 6.96 o 13 7 2 0.40 0.09 2.04 o -14 8 2 106.13 98.86 4.86 o -12 8 2 428.01 405.39 8.38 o -10 8 2 478.04 512.50 8.24 o -8 8 2 2236.00 2394.63 37.22 o -6 8 2 57.59 63.29 2.48 o -4 8 2 472.87 473.22 8.61 o -2 8 2 530.60 509.81 7.95 o 0 8 2 193.53 177.23 4.27 o 2 8 2 27.50 27.30 2.16 o 4 8 2 133.32 143.81 3.84 o 6 8 2 954.51 958.94 14.67 o 8 8 2 507.13 471.90 7.74 o 10 8 2 221.15 199.22 5.54 o 12 8 2 272.60 312.77 8.58 o -9 9 2 360.39 365.26 7.64 o -7 9 2 192.54 192.66 6.13 o -5 9 2 186.81 217.51 5.50 o -3 9 2 665.24 652.55 11.00 o -1 9 2 72.58 67.94 3.78 o 1 9 2 20.87 23.88 2.26 o 3 9 2 6.30 2.23 2.12 o 5 9 2 447.55 448.42 8.87 o 7 9 2 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