#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017276.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_2017276_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 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.588 _cell_angle_gamma 90.000 _cell_length_a 16.6645 _cell_length_b 5.5139 _cell_length_c 13.3920 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file dn3123IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' AE56 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.90 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 29.96 0.80 1.04 o 2 0 0 1604.11 1569.25 62.62 o 3 0 0 223.06 212.54 10.32 o 4 0 0 7663.65 7264.41 286.22 o 5 0 0 3796.05 3744.24 149.32 o 6 0 0 2376.47 2054.42 83.08 o 7 0 0 198.08 199.02 17.06 o 8 0 0 313.68 306.43 19.12 o 9 0 0 522.55 506.97 24.30 o 10 0 0 1797.46 1691.54 70.80 o 11 0 0 707.53 677.48 51.90 o 12 0 0 5.70 5.49 10.53 o 13 0 0 582.71 571.29 30.23 o 14 0 0 62.23 75.81 11.40 o 15 0 0 462.03 488.00 26.84 o 16 0 0 1079.58 1193.45 54.19 o 17 0 0 4.44 1.16 9.30 o 18 0 0 47.31 54.64 11.55 o 19 0 0 52.35 98.77 14.35 o 1 1 0 0.57 2.21 1.50 o 2 1 0 4677.77 4815.74 123.45 o 3 1 0 6817.92 7139.43 182.73 o 4 1 0 2739.05 2865.25 69.48 o 5 1 0 756.90 744.94 19.18 o 6 1 0 529.24 495.55 13.48 o 7 1 0 2376.00 2248.52 55.35 o 8 1 0 44.28 65.33 5.84 o 9 1 0 860.88 810.51 23.22 o 10 1 0 4.34 -1.53 4.03 o 11 1 0 1.17 -0.29 4.46 o 12 1 0 120.85 128.88 8.74 o 13 1 0 858.42 857.10 28.27 o 14 1 0 48.75 59.70 7.63 o 15 1 0 51.58 63.43 7.95 o 16 1 0 86.10 96.62 9.31 o 17 1 0 160.40 201.47 13.84 o 18 1 0 28.23 49.54 9.20 o 19 1 0 90.48 126.02 12.39 o 0 2 0 9641.88 9484.88 322.90 o 1 2 0 576.65 562.31 15.81 o 2 2 0 1700.01 1806.34 47.44 o 3 2 0 316.18 304.88 9.67 o 4 2 0 3820.93 3780.76 97.93 o 5 2 0 655.08 668.57 20.60 o 6 2 0 3737.80 3645.98 94.67 o 7 2 0 466.52 449.51 12.92 o 8 2 0 3.92 7.42 3.00 o 9 2 0 563.83 521.07 16.29 o 10 2 0 919.95 853.80 24.66 o 11 2 0 15.15 8.17 5.54 o 12 2 0 398.74 372.79 18.70 o 13 2 0 72.29 70.12 8.42 o 14 2 0 68.61 51.82 8.53 o 15 2 0 99.43 103.83 9.93 o 16 2 0 91.52 98.27 10.24 o 17 2 0 92.63 140.14 13.75 o 18 2 0 36.24 50.86 10.92 o 1 3 0 2853.37 2787.16 72.97 o 2 3 0 207.42 210.96 8.20 o 3 3 0 2060.32 2100.12 55.55 o 4 3 0 4.76 4.09 3.23 o 5 3 0 1116.48 1047.45 29.14 o 6 3 0 66.49 58.36 5.20 o 7 3 0 2643.07 2516.81 66.49 o 8 3 0 15.96 13.70 4.46 o 9 3 0 223.22 213.60 14.85 o 10 3 0 463.99 470.51 20.92 o 11 3 0 715.39 645.58 24.58 o 12 3 0 271.41 285.66 14.76 o 13 3 0 10.09 12.92 7.02 o 14 3 0 27.47 29.91 8.14 o 15 3 0 1.38 4.94 7.27 o 16 3 0 458.61 438.90 49.23 o 17 3 0 92.51 114.52 18.96 o 0 4 0 159.39 159.64 12.33 o 1 4 0 611.69 633.82 21.05 o 2 4 0 33.64 33.34 4.79 o 3 4 0 24.59 20.22 4.64 o 4 4 0 258.43 250.98 10.51 o 5 4 0 27.00 23.13 5.42 o 6 4 0 20.68 22.67 6.73 o 7 4 0 704.14 669.43 21.05 o 8 4 0 1.44 8.06 4.98 o 9 4 0 6.08 -1.91 5.51 o 10 4 0 4.68 -4.42 5.91 o 11 4 0 2.43 10.83 6.43 o 12 4 0 202.67 181.89 18.64 o 13 4 0 64.90 60.60 10.14 o 14 4 0 42.28 67.76 14.19 o 15 4 0 16.69 16.68 9.27 o 1 5 0 424.17 430.95 17.42 o 2 5 0 91.82 90.17 8.16 o 3 5 0 12.93 7.50 5.63 o 4 5 0 173.32 198.94 20.74 o 5 5 0 1492.05 1535.43 62.60 o 6 5 0 277.15 287.91 20.88 o 7 5 0 172.88 176.03 15.03 o 8 5 0 202.95 252.38 21.07 o 9 5 0 124.16 117.40 23.21 o 10 5 0 387.82 382.66 29.81 o 11 5 0 137.50 159.25 17.12 o 12 5 0 0.83 6.67 18.49 o 0 6 0 205.08 271.41 35.20 o 1 6 0 91.98 79.76 11.31 o 2 6 0 86.32 97.42 17.14 o 3 6 0 5.38 8.38 10.66 o 4 6 0 3.10 -0.18 7.81 o 5 6 0 14.71 21.67 10.08 o 6 6 0 4.69 3.60 10.05 o 7 6 0 0.17 13.64 13.01 o -19 1 1 0.54 12.83 8.64 o -18 1 1 17.17 39.48 8.77 o -17 1 1 124.50 157.79 12.39 o -16 1 1 779.20 818.66 27.99 o -15 1 1 400.26 395.44 17.95 o -14 1 1 192.44 215.09 11.81 o -13 1 1 704.24 685.25 23.53 o -12 1 1 948.54 925.55 29.58 o -11 1 1 943.64 896.66 28.30 o -10 1 1 4585.92 4411.11 115.49 o -9 1 1 86.80 101.45 5.07 o -8 1 1 628.82 600.25 16.35 o -7 1 1 140.37 146.73 5.80 o -6 1 1 1419.56 1396.91 34.79 o -5 1 1 17912.21 17973.92 461.37 o -4 1 1 17.70 24.20 2.57 o -3 1 1 3362.85 3707.92 95.36 o -2 1 1 3839.72 3809.51 98.33 o -1 1 1 107.46 99.16 3.63 o 0 1 1 954.01 987.99 24.30 o 1 1 1 4713.95 5275.41 126.85 o 2 1 1 123.75 152.08 7.29 o 3 1 1 8985.61 9473.23 242.56 o 4 1 1 6687.16 6676.49 171.41 o 5 1 1 5248.34 5213.26 125.87 o 6 1 1 340.68 345.55 10.86 o 7 1 1 137.81 112.17 5.50 o 8 1 1 8.88 2.58 3.44 o 9 1 1 49.84 50.80 4.60 o 10 1 1 66.60 77.74 6.49 o 11 1 1 567.23 537.47 18.95 o 12 1 1 387.33 385.76 15.55 o 13 1 1 742.47 734.11 25.05 o 14 1 1 379.59 370.03 15.87 o 15 1 1 9.81 1.25 5.88 o 16 1 1 492.32 520.36 20.50 o 17 1 1 57.86 97.79 10.82 o 18 1 1 350.08 439.74 21.13 o -18 2 1 12.49 27.95 9.64 o -17 2 1 140.63 171.91 14.56 o -16 2 1 2.23 8.44 7.30 o -15 2 1 48.36 51.68 11.76 o -14 2 1 262.31 274.68 14.55 o -13 2 1 274.98 246.44 16.37 o -12 2 1 1118.97 1050.42 40.75 o -11 2 1 341.27 323.98 14.90 o -10 2 1 387.63 353.98 12.43 o -9 2 1 1191.49 1197.64 30.93 o -8 2 1 474.01 493.68 14.15 o -7 2 1 1494.51 1417.23 35.79 o -6 2 1 675.93 675.81 19.33 o -5 2 1 98.58 115.06 5.43 o -4 2 1 3184.90 3015.59 78.38 o -3 2 1 184.84 152.17 6.07 o -2 2 1 2678.74 2624.65 73.90 o -1 2 1 1084.53 1113.36 29.74 o 0 2 1 944.68 960.08 25.86 o 1 2 1 2.49 4.88 2.46 o 2 2 1 7922.42 8369.46 214.88 o 3 2 1 1929.98 1968.95 51.70 o 4 2 1 1709.99 1732.25 45.83 o 5 2 1 314.48 299.91 10.78 o 6 2 1 4675.18 4542.05 110.29 o 7 2 1 1352.59 1364.88 37.10 o 8 2 1 83.34 91.94 5.10 o 9 2 1 295.64 277.48 11.48 o 10 2 1 148.74 169.73 21.87 o 11 2 1 1400.89 1233.11 46.80 o 12 2 1 883.49 820.64 29.83 o 13 2 1 812.64 751.70 28.12 o 14 2 1 44.09 58.49 10.62 o 15 2 1 20.84 11.84 7.02 o 16 2 1 18.78 28.69 7.83 o 17 2 1 138.44 180.14 16.17 o 18 2 1 19.70 25.92 9.78 o -17 3 1 8.90 16.81 8.83 o -16 3 1 91.81 115.61 16.13 o -15 3 1 8.00 14.78 7.29 o -14 3 1 162.08 155.43 13.25 o -13 3 1 6.13 1.27 6.78 o -12 3 1 192.55 215.24 17.41 o -11 3 1 185.46 178.27 14.54 o -10 3 1 95.15 92.71 7.37 o -9 3 1 1211.36 1133.00 32.07 o -8 3 1 263.95 271.01 11.49 o -7 3 1 27.41 23.48 4.48 o -6 3 1 147.78 165.07 8.48 o -5 3 1 97.27 107.34 5.95 o -4 3 1 169.70 166.83 7.41 o -3 3 1 99.60 107.81 6.13 o -2 3 1 1.08 -0.95 2.79 o -1 3 1 13.60 17.06 3.24 o 0 3 1 198.37 227.20 7.69 o 1 3 1 380.39 341.71 11.31 o 2 3 1 1004.16 1046.74 28.93 o 3 3 1 3.44 5.68 3.22 o 4 3 1 111.55 126.24 6.42 o 5 3 1 472.21 467.85 14.79 o 6 3 1 1106.64 1085.32 30.27 o 7 3 1 2108.80 2080.99 55.73 o 8 3 1 126.35 120.73 7.79 o 9 3 1 14.98 14.28 5.44 o 10 3 1 285.48 267.52 12.17 o 11 3 1 164.38 153.04 10.66 o 12 3 1 195.46 199.77 12.30 o 13 3 1 7.21 17.57 6.46 o 14 3 1 0.25 1.26 5.78 o 15 3 1 7.97 11.13 7.71 o 16 3 1 73.77 102.16 12.46 o -15 4 1 181.70 218.80 16.73 o -14 4 1 62.10 67.45 13.30 o -13 4 1 19.89 22.82 10.37 o -12 4 1 77.96 89.89 11.16 o -11 4 1 485.81 512.79 38.09 o -10 4 1 488.30 443.57 21.17 o -9 4 1 245.01 265.76 15.98 o -8 4 1 1099.17 1055.44 35.14 o -7 4 1 3.53 -4.62 5.33 o -6 4 1 1029.82 989.79 28.77 o -5 4 1 619.13 600.36 18.98 o -4 4 1 955.36 894.40 26.11 o -3 4 1 1.14 -5.67 4.04 o -2 4 1 505.09 491.40 19.11 o -1 4 1 31.63 34.31 5.41 o 0 4 1 1971.90 1981.44 57.49 o 1 4 1 6.68 -0.53 4.46 o 2 4 1 286.10 275.74 10.82 o 3 4 1 119.20 123.06 7.29 o 4 4 1 97.75 97.32 6.99 o 5 4 1 312.90 305.42 13.06 o 6 4 1 548.80 522.24 18.67 o 7 4 1 13.87 5.50 5.24 o 8 4 1 590.50 609.81 21.26 o 9 4 1 185.17 177.54 13.25 o 10 4 1 19.72 14.87 6.32 o 11 4 1 80.98 94.97 11.06 o 12 4 1 300.59 302.33 26.66 o 13 4 1 239.95 307.02 25.99 o 14 4 1 1.43 8.56 8.22 o 15 4 1 61.76 67.17 11.52 o -12 5 1 3.67 17.87 9.98 o -11 5 1 10.25 12.34 7.55 o -10 5 1 7.10 5.37 8.09 o -9 5 1 85.71 99.93 10.13 o -8 5 1 0.01 -3.14 5.99 o -7 5 1 125.98 118.32 11.51 o -6 5 1 20.13 10.26 7.17 o -5 5 1 791.80 804.41 33.41 o -4 5 1 83.55 89.59 10.47 o -3 5 1 33.37 21.34 7.23 o -2 5 1 6.09 -3.88 5.62 o -1 5 1 79.96 88.79 8.82 o 0 5 1 54.77 54.23 7.81 o 1 5 1 43.55 37.80 7.25 o 2 5 1 33.95 27.41 6.52 o 3 5 1 23.94 28.14 8.47 o 4 5 1 1.00 -4.97 5.43 o 5 5 1 83.70 101.18 11.24 o 6 5 1 13.12 0.78 7.30 o 7 5 1 5.91 -1.46 9.58 o 8 5 1 69.65 68.90 13.46 o 9 5 1 79.72 75.62 10.74 o 10 5 1 114.58 144.73 20.90 o 11 5 1 92.06 117.02 22.31 o 12 5 1 19.71 44.83 13.71 o -7 6 1 6.28 12.66 10.62 o -6 6 1 199.54 203.46 21.00 o -5 6 1 120.25 135.32 22.46 o -4 6 1 373.28 381.89 25.51 o -3 6 1 11.46 17.12 8.33 o -2 6 1 7.16 5.01 7.77 o -1 6 1 47.77 50.01 9.52 o 0 6 1 226.47 263.48 18.55 o 1 6 1 5.22 7.52 7.74 o 2 6 1 3.43 5.87 8.34 o 3 6 1 18.33 26.58 8.20 o 4 6 1 0.51 10.28 13.81 o 5 6 1 25.03 44.57 15.54 o 6 6 1 8.57 17.27 15.33 o 7 6 1 5.57 15.90 11.34 o -19 0 2 22.60 44.71 11.34 o -18 0 2 270.26 343.85 26.82 o -17 0 2 43.06 47.56 11.33 o -16 0 2 42.35 58.45 13.26 o -15 0 2 356.84 391.56 29.26 o -14 0 2 246.45 283.69 29.41 o -13 0 2 104.25 120.17 12.58 o -12 0 2 841.21 850.32 41.43 o -11 0 2 648.53 622.45 29.53 o -10 0 2 2046.49 2069.90 72.91 o -9 0 2 907.03 853.86 31.69 o -8 0 2 1627.99 1472.93 52.34 o -7 0 2 2374.74 2391.93 82.91 o -6 0 2 6853.24 6721.91 229.03 o -5 0 2 11405.16 13265.60 645.29 o -4 0 2 153.40 102.62 19.53 o -3 0 2 1028.03 1126.13 58.76 o -2 0 2 112.28 142.64 6.23 o -1 0 2 6278.27 7656.84 307.48 o 0 0 2 9.68 12.06 1.77 o 1 0 2 3766.29 3884.22 184.72 o 2 0 2 98.20 133.43 6.73 o 3 0 2 1096.96 980.05 40.28 o 4 0 2 49.57 47.47 4.92 o 5 0 2 8426.34 8569.92 339.26 o 6 0 2 12174.58 12614.27 497.59 o 7 0 2 986.97 908.21 39.10 o 8 0 2 8145.42 8098.81 321.33 o 9 0 2 109.64 96.93 9.57 o 10 0 2 2658.66 2581.52 105.91 o 11 0 2 1.34 1.61 6.65 o 12 0 2 470.55 435.69 24.02 o 13 0 2 1153.10 1170.01 52.37 o 14 0 2 352.48 371.06 22.30 o 15 0 2 112.35 88.14 15.30 o 16 0 2 3.74 6.66 9.14 o 17 0 2 965.37 1072.63 50.41 o 18 0 2 108.66 179.56 20.02 o -19 1 2 11.01 47.77 9.88 o -18 1 2 5.55 15.29 9.85 o -17 1 2 40.72 43.46 9.65 o -16 1 2 8.23 8.54 6.08 o -15 1 2 103.92 121.34 9.18 o -14 1 2 781.51 837.37 27.88 o -13 1 2 311.85 297.10 13.30 o -12 1 2 401.99 359.05 14.42 o -11 1 2 151.28 160.14 13.82 o -10 1 2 0.75 -0.61 2.95 o -9 1 2 152.51 126.78 5.77 o -8 1 2 397.09 353.06 10.73 o -7 1 2 2414.84 2467.13 60.47 o -6 1 2 1.34 4.28 2.34 o -5 1 2 74.54 70.16 5.05 o -4 1 2 3570.85 3702.94 113.48 o -3 1 2 76.57 86.91 4.10 o -2 1 2 5355.82 5912.94 164.81 o -1 1 2 470.03 524.80 14.62 o 0 1 2 3.68 9.92 3.51 o 1 1 2 18928.91 22012.00 606.94 o 2 1 2 305.79 268.74 8.00 o 3 1 2 1349.43 1372.48 33.88 o 4 1 2 18.02 30.49 2.71 o 5 1 2 48.41 59.29 3.51 o 6 1 2 2113.51 2122.79 56.00 o 7 1 2 852.38 782.97 26.64 o 8 1 2 10.89 13.64 4.14 o 9 1 2 54.99 76.68 6.20 o 10 1 2 0.45 2.40 4.42 o 11 1 2 351.98 335.26 13.96 o 12 1 2 5.65 5.89 5.67 o 13 1 2 55.92 49.30 8.17 o 14 1 2 510.87 509.19 19.41 o 15 1 2 0.56 9.39 6.27 o 16 1 2 115.52 139.77 11.86 o 17 1 2 21.41 52.33 9.19 o 18 1 2 0.00 6.04 7.61 o -18 2 2 1.36 13.05 8.22 o -17 2 2 8.36 22.19 8.40 o -16 2 2 19.12 12.86 8.08 o -15 2 2 631.40 605.63 33.45 o -14 2 2 13.65 6.46 8.33 o -13 2 2 62.45 59.97 9.06 o -12 2 2 80.36 80.12 8.09 o -11 2 2 246.17 232.77 10.80 o -10 2 2 521.30 462.31 13.97 o -9 2 2 262.41 240.70 8.74 o -8 2 2 250.15 256.31 8.74 o -7 2 2 96.70 120.48 5.71 o -6 2 2 474.01 474.41 13.25 o -5 2 2 4.77 -0.97 2.43 o -4 2 2 961.20 941.28 27.66 o -3 2 2 874.14 935.95 23.81 o -2 2 2 0.91 5.00 2.05 o -1 2 2 205.09 214.90 6.90 o 0 2 2 4077.84 4294.08 111.14 o 1 2 2 6.72 12.11 2.32 o 2 2 2 1245.20 1256.25 36.09 o 3 2 2 238.97 246.58 8.73 o 4 2 2 6.89 1.46 3.79 o 5 2 2 371.02 349.58 10.61 o 6 2 2 653.30 586.76 16.21 o 7 2 2 135.89 131.79 5.97 o 8 2 2 493.58 445.93 15.75 o 9 2 2 273.25 248.80 11.07 o 10 2 2 35.87 40.60 6.77 o 11 2 2 643.99 573.08 22.54 o 12 2 2 975.85 930.07 33.29 o 13 2 2 783.70 737.07 27.76 o 14 2 2 57.62 70.24 8.76 o 15 2 2 12.00 22.58 7.61 o 16 2 2 74.06 89.96 10.17 o 17 2 2 315.39 368.39 18.82 o -17 3 2 7.88 21.94 8.86 o -16 3 2 206.55 209.92 17.54 o -15 3 2 78.87 81.13 10.80 o -14 3 2 124.18 159.88 20.48 o -13 3 2 63.91 65.72 9.66 o -12 3 2 257.33 244.90 15.52 o -11 3 2 5.52 -2.53 5.44 o -10 3 2 84.02 76.76 7.80 o -9 3 2 696.34 656.77 21.86 o -8 3 2 412.77 362.46 12.75 o -7 3 2 164.07 169.54 7.90 o -6 3 2 385.03 359.83 12.13 o -5 3 2 653.00 590.69 17.68 o -4 3 2 1160.47 1156.75 31.81 o -3 3 2 654.30 611.13 17.98 o -2 3 2 9.14 5.95 3.16 o -1 3 2 138.69 139.84 5.98 o 0 3 2 48.80 66.52 4.49 o 1 3 2 3241.57 3114.97 81.46 o 2 3 2 1829.45 1788.06 51.44 o 3 3 2 1495.25 1551.09 45.27 o 4 3 2 17.64 9.22 3.74 o 5 3 2 839.65 797.90 25.10 o 6 3 2 655.00 654.94 21.43 o 7 3 2 2548.94 2495.59 71.58 o 8 3 2 1910.34 1807.77 53.36 o 9 3 2 2.71 -3.75 4.85 o 10 3 2 101.27 95.89 8.91 o 11 3 2 449.02 414.56 18.27 o 12 3 2 14.43 13.52 6.43 o 13 3 2 97.00 125.45 13.63 o 14 3 2 107.19 123.63 10.95 o 15 3 2 36.99 58.70 12.27 o 16 3 2 37.55 71.10 12.04 o -15 4 2 34.62 35.24 9.74 o -14 4 2 3.66 21.97 8.12 o -13 4 2 55.27 54.50 9.65 o -12 4 2 2.76 5.53 7.13 o -11 4 2 24.43 23.15 7.24 o -10 4 2 110.19 108.15 9.49 o -9 4 2 56.93 60.00 7.45 o -8 4 2 35.01 35.39 6.75 o -7 4 2 365.69 363.85 14.92 o -6 4 2 158.93 180.32 14.79 o -5 4 2 135.47 124.21 8.49 o -4 4 2 170.52 170.62 8.63 o -3 4 2 105.89 100.64 7.06 o -2 4 2 580.50 576.32 19.71 o -1 4 2 13.24 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