#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181255 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233337.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_2233337_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Chaithanya, U.' _publ_section_title ; N-(2-Chloro-5-methylphenyl)succinamic acid ; _journal_coeditor_code YK2035 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o221 _journal_volume 68 _journal_year 2012 _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 121.200 _cell_angle_gamma 90.000 _cell_length_a 23.7800 _cell_length_b 4.7784 _cell_length_c 23.8920 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file yk2035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CS3 C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.18 _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 4 0 0 22361.62 21741.55 62.65 o 6 0 0 14373.44 14378.64 63.25 o 8 0 0 60.14 48.78 14.78 o 10 0 0 4.25 -1.25 17.18 o 12 0 0 1692.62 1490.16 35.39 o 14 0 0 442.36 444.00 21.47 o 16 0 0 1062.11 980.32 35.68 o 18 0 0 1545.32 1705.13 46.21 o 20 0 0 932.69 948.47 41.97 o 22 0 0 530.77 536.30 33.91 o 24 0 0 426.54 410.90 36.48 o 1 1 0 16521.59 16177.43 67.98 o 3 1 0 437.24 369.22 5.31 o 5 1 0 10193.57 10333.46 36.25 o 7 1 0 6386.93 6213.90 45.86 o 9 1 0 5201.76 5230.76 65.36 o 11 1 0 6421.42 6236.51 42.21 o 13 1 0 2452.75 2521.12 31.78 o 15 1 0 353.00 388.68 20.14 o 17 1 0 2347.01 2497.06 37.42 o 19 1 0 432.15 471.60 23.58 o 21 1 0 636.64 679.50 27.19 o 23 1 0 5.31 -16.23 18.47 o 25 1 0 6.39 37.49 63.64 o 0 2 0 1686.93 1589.96 12.66 o 2 2 0 4826.80 5031.23 29.63 o 4 2 0 9261.74 9049.45 84.33 o 6 2 0 3385.58 3352.58 17.76 o 8 2 0 471.62 593.17 7.34 o 10 2 0 3310.04 3602.60 30.44 o 12 2 0 473.72 484.49 24.49 o 14 2 0 478.84 591.20 48.27 o 16 2 0 225.54 236.36 19.07 o 18 2 0 864.76 862.98 27.27 o 20 2 0 140.00 110.43 30.98 o 22 2 0 190.75 119.69 32.95 o 1 3 0 3512.78 3861.44 55.30 o 3 3 0 146.21 101.27 9.54 o 5 3 0 896.97 915.74 17.33 o 7 3 0 2321.21 2336.44 22.22 o 9 3 0 50.38 52.20 16.85 o 11 3 0 10.41 19.07 14.07 o 13 3 0 433.04 421.84 42.24 o 15 3 0 546.05 442.56 30.17 o 17 3 0 0.55 -19.53 19.53 o 19 3 0 305.98 367.62 36.48 o 21 3 0 83.30 126.47 26.72 o 0 4 0 725.46 616.92 37.98 o 2 4 0 97.15 82.33 20.99 o 4 4 0 48.32 74.30 29.63 o 6 4 0 1338.54 1249.76 45.61 o 8 4 0 2525.23 2511.08 60.78 o 10 4 0 640.41 618.28 49.84 o 12 4 0 767.15 720.02 26.14 o 14 4 0 165.84 225.27 54.93 o 16 4 0 38.47 72.08 38.56 o 18 4 0 786.07 827.70 104.54 o 1 5 0 158.18 179.93 36.81 o 3 5 0 496.92 500.28 44.16 o 5 5 0 113.85 167.71 34.57 o 7 5 0 68.43 -6.37 31.33 o 9 5 0 386.56 430.53 39.17 o 11 5 0 225.82 160.63 36.45 o 13 5 0 103.14 298.68 36.89 o -25 1 1 4.22 45.09 27.73 o -23 1 1 33.04 114.65 21.57 o -21 1 1 216.33 195.22 20.29 o -19 1 1 774.25 758.93 25.86 o -17 1 1 394.91 513.71 130.22 o -15 1 1 535.26 505.26 37.87 o -13 1 1 763.00 912.57 26.24 o -11 1 1 34.49 31.12 11.51 o -9 1 1 1451.67 1768.17 12.16 o -7 1 1 2756.81 3140.91 19.24 o -5 1 1 2280.77 2485.39 11.49 o -3 1 1 5415.18 5105.99 18.48 o -1 1 1 16.92 16.50 5.56 o 1 1 1 9159.70 8980.44 26.82 o 3 1 1 7640.41 8251.63 21.20 o 5 1 1 107.17 134.65 10.23 o 7 1 1 8169.58 8799.25 110.63 o 9 1 1 283.46 364.30 15.20 o 11 1 1 858.52 800.08 19.23 o 13 1 1 744.76 684.92 21.64 o 15 1 1 1311.78 1395.49 41.54 o 17 1 1 189.66 233.94 19.59 o 19 1 1 11.50 36.36 18.21 o 21 1 1 18.46 20.67 17.89 o 23 1 1 92.56 141.67 63.90 o -22 2 1 101.69 171.28 32.73 o -20 2 1 0.86 2.55 18.22 o -18 2 1 539.36 493.15 22.93 o -16 2 1 48.32 70.68 30.33 o -14 2 1 75.88 45.94 16.26 o -12 2 1 259.97 274.01 16.59 o -10 2 1 2529.10 2542.46 31.18 o -8 2 1 2329.92 2574.11 25.15 o -6 2 1 398.62 370.12 9.69 o -4 2 1 1710.49 1775.34 12.62 o -2 2 1 32.96 13.08 3.90 o 0 2 1 54.76 70.33 5.53 o 2 2 1 715.07 744.69 7.80 o 4 2 1 897.25 909.73 9.77 o 6 2 1 1427.39 1396.20 10.80 o 8 2 1 0.52 11.20 7.96 o 10 2 1 4.20 9.57 9.68 o 12 2 1 1143.64 1058.53 22.91 o 14 2 1 65.77 69.37 33.16 o 16 2 1 1.83 -28.04 28.04 o 18 2 1 210.11 238.90 32.04 o 20 2 1 414.15 410.35 37.15 o 22 2 1 1.67 38.66 31.51 o -21 3 1 87.76 98.15 33.86 o -19 3 1 7.65 55.46 32.06 o -17 3 1 886.82 817.63 70.04 o -15 3 1 2.55 -9.06 34.28 o -13 3 1 189.69 212.69 21.63 o -11 3 1 41.59 14.88 12.80 o -9 3 1 296.21 282.82 19.58 o -7 3 1 138.88 153.75 12.22 o -5 3 1 995.05 828.50 19.28 o -3 3 1 1211.97 1263.73 44.26 o -1 3 1 130.90 156.06 9.19 o 1 3 1 65.02 81.65 10.04 o 3 3 1 78.34 63.30 11.05 o 5 3 1 444.78 406.29 11.44 o 7 3 1 32.03 26.94 12.80 o 9 3 1 1598.33 1527.43 36.31 o 11 3 1 865.63 774.41 49.37 o 13 3 1 55.26 25.31 27.45 o 15 3 1 173.18 185.16 26.72 o 17 3 1 172.92 181.06 49.48 o 21 3 1 0.82 -4.09 27.49 o -18 4 1 62.18 46.33 47.04 o -16 4 1 25.48 14.74 25.18 o -14 4 1 562.17 535.41 28.99 o -12 4 1 23.96 6.99 32.78 o -10 4 1 220.81 185.90 34.48 o -8 4 1 391.69 433.82 38.98 o -6 4 1 0.39 38.15 31.76 o -4 4 1 1088.30 1096.42 45.81 o -2 4 1 210.29 235.07 23.56 o 0 4 1 1726.66 1820.52 36.74 o 2 4 1 89.56 75.55 20.43 o 4 4 1 211.33 248.04 21.43 o 6 4 1 814.07 853.61 27.51 o 8 4 1 1084.12 971.95 47.78 o 10 4 1 14.30 -3.46 13.77 o 12 4 1 160.67 139.63 50.40 o 14 4 1 572.06 542.13 24.61 o 16 4 1 75.55 122.27 84.40 o 18 4 1 12.04 72.75 29.47 o -13 5 1 3.83 49.23 29.85 o -11 5 1 650.77 639.20 44.52 o -9 5 1 0.45 36.28 37.22 o -7 5 1 1380.88 1388.33 53.37 o -5 5 1 2.14 61.17 38.43 o -3 5 1 638.79 625.65 41.16 o -1 5 1 7.31 -5.05 29.19 o 1 5 1 11.05 19.58 33.15 o 3 5 1 14.23 39.81 30.68 o 5 5 1 115.89 109.78 37.97 o 7 5 1 13.15 -32.54 35.02 o 9 5 1 254.98 331.67 35.94 o 11 5 1 62.55 22.59 34.61 o 13 5 1 4.90 14.20 29.51 o -26 0 2 116.31 113.55 32.86 o -24 0 2 268.56 238.63 31.36 o -22 0 2 49.05 121.38 29.89 o -20 0 2 1868.85 1725.49 47.69 o -18 0 2 6740.20 6645.50 79.77 o -16 0 2 167.22 112.56 22.06 o -14 0 2 8242.70 8214.07 120.32 o -12 0 2 3.37 2.01 11.31 o -10 0 2 3257.13 3204.39 74.18 o -8 0 2 10381.46 10659.59 73.44 o -6 0 2 32252.78 31774.96 84.86 o -4 0 2 16521.63 16159.57 178.44 o 2 0 2 8815.55 9087.10 79.02 o 4 0 2 4385.80 4591.22 63.43 o 6 0 2 0.63 -5.18 8.30 o 8 0 2 10346.08 10689.88 66.90 o 10 0 2 14526.76 15490.91 88.91 o 12 0 2 1000.14 1125.45 19.98 o 14 0 2 1447.97 1476.84 39.18 o 16 0 2 90.91 73.15 22.17 o 18 0 2 227.16 154.37 26.58 o 20 0 2 593.04 670.40 38.24 o 22 0 2 1401.75 1464.53 49.93 o 24 0 2 51.50 94.31 29.67 o -25 1 2 96.50 201.76 24.22 o -23 1 2 0.35 -20.59 20.59 o -21 1 2 2524.03 2645.14 42.40 o -19 1 2 380.22 380.86 23.38 o -17 1 2 791.89 848.61 82.47 o -15 1 2 868.41 861.63 23.87 o -13 1 2 1.08 -6.77 12.28 o -11 1 2 5229.18 5016.83 33.84 o -9 1 2 8445.18 8525.74 30.48 o -7 1 2 6326.46 5954.07 27.35 o -5 1 2 4526.04 4759.77 32.18 o -3 1 2 17941.81 17913.40 32.32 o -1 1 2 2581.71 2568.49 15.05 o 1 1 2 1489.05 1617.43 10.64 o 3 1 2 6288.54 6774.63 35.80 o 5 1 2 647.69 713.57 11.39 o 7 1 2 3002.52 2961.13 151.91 o 9 1 2 255.74 399.43 7.63 o 11 1 2 89.23 62.77 11.52 o 13 1 2 252.54 243.62 21.97 o 15 1 2 2038.31 2006.39 37.87 o 17 1 2 4.77 11.99 15.09 o 19 1 2 1391.14 1424.83 31.73 o 21 1 2 13.04 18.38 20.69 o 23 1 2 16.66 -28.51 28.51 o -24 2 2 78.59 198.23 33.51 o -22 2 2 246.32 212.25 21.81 o -20 2 2 19.79 2.77 33.67 o -18 2 2 33.46 48.69 17.25 o -16 2 2 0.26 31.29 17.03 o -14 2 2 394.67 341.08 18.14 o -12 2 2 61.63 102.64 14.24 o -10 2 2 449.80 216.11 10.27 o -8 2 2 6285.18 6083.36 63.95 o -6 2 2 549.21 676.02 9.61 o -4 2 2 7809.83 7843.21 34.85 o -2 2 2 67.54 75.23 5.33 o 0 2 2 819.87 674.43 7.82 o 2 2 2 179.54 191.53 5.75 o 4 2 2 1812.89 1851.00 13.72 o 6 2 2 2304.22 2307.83 21.34 o 8 2 2 2089.05 2074.03 22.36 o 10 2 2 6127.98 6079.11 62.10 o 12 2 2 1684.07 1591.33 42.43 o 14 2 2 2033.29 1789.99 46.17 o 16 2 2 478.49 469.69 34.94 o 18 2 2 551.48 489.40 35.61 o 20 2 2 54.65 26.80 30.17 o 22 2 2 78.05 5.18 31.99 o -21 3 2 103.51 97.49 31.78 o -19 3 2 384.14 368.48 31.25 o -17 3 2 792.60 819.29 56.28 o -15 3 2 472.13 507.02 62.26 o -13 3 2 1041.73 947.18 26.31 o -11 3 2 2629.80 2711.73 35.83 o -9 3 2 595.84 486.92 19.22 o -7 3 2 507.36 408.38 22.16 o -5 3 2 57.12 88.25 8.86 o -3 3 2 3654.59 3707.42 47.03 o -1 3 2 88.02 50.53 7.96 o 1 3 2 7127.83 6984.88 41.82 o 3 3 2 2237.41 2008.38 23.04 o 5 3 2 49.21 43.55 9.47 o 7 3 2 282.85 256.66 21.80 o 9 3 2 859.07 864.76 19.65 o 11 3 2 40.00 84.84 22.55 o 13 3 2 61.53 60.63 16.25 o 15 3 2 771.42 775.70 38.64 o 17 3 2 15.20 111.99 29.92 o 19 3 2 34.51 67.61 32.42 o -18 4 2 89.13 168.84 87.29 o -16 4 2 11.25 31.86 34.44 o -14 4 2 179.40 111.09 28.86 o -12 4 2 234.90 237.06 33.73 o -10 4 2 88.75 79.19 31.79 o -8 4 2 1669.39 1768.00 52.36 o -6 4 2 769.48 747.27 41.91 o -4 4 2 12.55 30.01 28.68 o -2 4 2 323.59 336.82 34.83 o 0 4 2 2085.71 2006.47 93.55 o 2 4 2 69.61 33.39 15.05 o 4 4 2 3752.98 3641.02 88.03 o 6 4 2 28.78 23.88 13.82 o 8 4 2 548.74 522.67 29.67 o 10 4 2 346.89 322.65 16.80 o 12 4 2 270.51 356.67 31.04 o 14 4 2 147.85 181.30 70.59 o 16 4 2 17.00 -23.85 23.85 o -13 5 2 104.20 86.33 30.18 o -11 5 2 16.33 116.66 33.58 o -9 5 2 3.60 -36.53 36.53 o -7 5 2 1.40 59.49 38.28 o -5 5 2 533.41 571.83 43.07 o -3 5 2 1182.01 1229.45 53.78 o 1 5 2 71.73 102.02 34.58 o 3 5 2 10.99 9.23 35.78 o 5 5 2 26.87 -34.39 34.39 o 7 5 2 252.56 295.99 39.93 o 9 5 2 2.91 -6.15 28.24 o 11 5 2 264.00 377.79 38.97 o -25 1 3 144.15 76.89 25.66 o -23 1 3 68.63 101.16 20.51 o -21 1 3 18.23 -3.08 19.97 o -19 1 3 239.19 245.38 45.44 o -17 1 3 277.94 289.05 17.21 o -15 1 3 228.90 267.97 25.32 o -13 1 3 896.72 1044.55 21.21 o -11 1 3 7580.06 7973.17 27.02 o -9 1 3 2752.52 2685.69 23.29 o -7 1 3 3175.99 2880.61 17.84 o -5 1 3 678.92 690.01 10.18 o -3 1 3 25662.18 25922.21 71.89 o -1 1 3 271.64 311.41 10.76 o 1 1 3 18056.84 17895.98 46.96 o 3 1 3 1672.80 1577.62 12.86 o 5 1 3 640.97 590.45 10.53 o 7 1 3 144.84 118.12 6.47 o 9 1 3 2990.16 3222.35 13.58 o 11 1 3 374.27 429.58 19.05 o 13 1 3 129.03 134.52 15.90 o 15 1 3 128.43 123.44 17.13 o 17 1 3 569.57 581.92 67.11 o 19 1 3 170.36 101.58 18.50 o 21 1 3 25.34 27.19 34.70 o 23 1 3 116.70 134.58 29.32 o -24 2 3 20.19 2.75 29.70 o -22 2 3 1.34 -12.56 25.52 o -20 2 3 323.86 318.92 23.48 o -18 2 3 33.52 80.34 19.19 o -16 2 3 419.78 404.13 19.79 o -14 2 3 1178.73 1172.85 42.54 o -12 2 3 55.59 101.92 15.58 o -10 2 3 105.84 111.74 12.37 o -8 2 3 2210.11 2292.20 17.93 o -6 2 3 0.48 10.58 7.30 o -4 2 3 152.90 131.60 6.24 o -2 2 3 228.97 203.12 5.86 o 0 2 3 19.99 14.31 6.33 o 2 2 3 0.51 -2.36 4.77 o 4 2 3 212.98 171.77 7.34 o 6 2 3 1093.40 993.29 16.74 o 8 2 3 113.98 90.44 14.20 o 10 2 3 200.40 129.61 16.31 o 12 2 3 69.15 136.91 25.75 o 14 2 3 2410.30 2456.62 53.85 o 16 2 3 615.19 606.48 35.90 o 18 2 3 786.24 762.75 41.13 o 20 2 3 6.08 86.69 31.12 o 22 2 3 72.43 212.26 37.58 o -23 3 3 7.79 -17.27 29.74 o -21 3 3 32.30 18.11 29.64 o -19 3 3 107.95 121.66 26.26 o -17 3 3 30.88 27.87 22.19 o -15 3 3 215.07 233.85 38.95 o -13 3 3 646.50 654.78 28.77 o -11 3 3 1285.10 1220.70 26.55 o -9 3 3 233.21 208.89 16.10 o -7 3 3 2392.90 2118.36 27.55 o -5 3 3 159.29 172.16 14.24 o -3 3 3 2023.12 2065.08 19.60 o -1 3 3 1250.59 1316.50 13.92 o 1 3 3 347.32 350.85 9.22 o 3 3 3 1687.96 1814.94 21.77 o 5 3 3 6.38 12.51 9.40 o 7 3 3 130.99 98.41 18.83 o 9 3 3 2061.73 1907.15 24.49 o 11 3 3 199.30 243.97 19.84 o 13 3 3 94.54 85.63 21.80 o 15 3 3 79.07 58.98 26.89 o 17 3 3 1.02 5.93 25.42 o 19 3 3 6.78 6.96 24.27 o -20 4 3 63.29 219.76 31.94 o -18 4 3 531.48 469.58 46.58 o -16 4 3 61.50 143.04 37.12 o -14 4 3 49.02 10.03 29.66 o -12 4 3 844.64 841.90 44.21 o -10 4 3 756.15 733.25 41.07 o -8 4 3 172.32 206.29 34.92 o -6 4 3 61.05 82.70 29.42 o -4 4 3 261.70 279.19 36.06 o -2 4 3 134.04 140.80 22.01 o 0 4 3 35.88 51.30 15.76 o 2 4 3 191.70 173.86 16.45 o 4 4 3 917.77 843.57 27.60 o 6 4 3 560.50 540.09 40.56 o 8 4 3 2301.92 2336.47 31.06 o 10 4 3 5.37 7.50 14.16 o 12 4 3 34.97 25.37 22.24 o 14 4 3 62.42 146.90 41.57 o 16 4 3 57.41 98.13 30.44 o -15 5 3 0.04 130.56 40.68 o -13 5 3 617.44 491.84 44.07 o -11 5 3 298.09 427.93 46.39 o -9 5 3 883.79 765.77 44.66 o -7 5 3 539.42 663.04 42.67 o -5 5 3 0.10 5.65 36.72 o -3 5 3 146.62 97.89 34.17 o -1 5 3 115.72 61.10 34.79 o 1 5 3 70.31 132.03 32.68 o 3 5 3 0.52 -18.36 33.85 o 5 5 3 43.24 20.05 30.75 o 7 5 3 2.22 90.59 34.89 o 9 5 3 12.66 -28.80 28.80 o 11 5 3 75.25 191.85 33.54 o -26 0 4 108.50 144.61 31.32 o -24 0 4 1074.00 1054.82 42.76 o -22 0 4 440.56 531.28 39.69 o -20 0 4 5171.43 5195.85 76.75 o -18 0 4 3246.31 3233.90 58.11 o -16 0 4 364.77 369.65 39.44 o -14 0 4 4795.46 4382.36 40.12 o -12 0 4 271.51 328.97 14.02 o -10 0 4 631.03 584.33 19.97 o -8 0 4 3665.06 3687.41 61.33 o -6 0 4 5893.60 5911.64 126.41 o -4 0 4 11970.13 11773.24 94.94 o -2 0 4 33008.22 32799.44 217.86 o 0 0 4 43900.32 39883.34 85.44 o 2 0 4 10265.76 10269.74 173.87 o 4 0 4 99335.98 92362.11 658.02 o 6 0 4 2835.77 2770.45 22.14 o 8 0 4 4037.61 3885.53 28.55 o 10 0 4 1726.78 1513.06 24.42 o 12 0 4 427.41 339.97 24.28 o 14 0 4 216.82 158.69 24.28 o 16 0 4 46.32 -9.57 23.82 o 18 0 4 9.25 48.96 24.97 o 20 0 4 274.08 263.27 28.01 o 22 0 4 292.70 213.14 32.90 o -25 1 4 783.83 916.90 40.51 o -23 1 4 138.62 73.29 28.09 o -21 1 4 40.75 83.38 28.35 o -19 1 4 602.43 585.96 38.71 o -17 1 4 86.48 60.48 18.83 o -15 1 4 90.11 128.49 13.24 o -13 1 4 5940.73 6080.42 23.94 o -11 1 4 3726.97 3978.62 21.66 o -9 1 4 16911.62 17005.89 40.38 o -7 1 4 19550.27 19567.44 66.13 o -5 1 4 7598.98 7595.34 21.41 o -3 1 4 22009.81 21990.81 53.17 o -1 1 4 42676.26 42249.17 329.59 o 1 1 4 39808.55 37336.06 184.60 o 3 1 4 273.92 188.98 6.04 o 5 1 4 939.15 1010.53 15.75 o 7 1 4 1602.98 1356.66 16.06 o 9 1 4 778.30 705.92 14.40 o 11 1 4 2412.06 2297.69 44.01 o 13 1 4 315.24 340.42 34.70 o 15 1 4 1841.27 1837.46 76.87 o 17 1 4 133.55 174.31 27.52 o 19 1 4 693.66 709.24 28.36 o 21 1 4 68.20 40.67 24.20 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