#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222973.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_2222973_Fobs loop_ _publ_author_name 'Narendra Babu, Shivanagere Nagojappa' 'Abdul Rahim, Aisyah Saad' 'Abd Hamid, Shafida' 'Balasubramani, Kasthuri' 'Fun, Hoong-Kun' _publ_section_title ; Ethyl 4-butylamino-3-nitrobenzoate ; _journal_coeditor_code BQ2152 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2070 _journal_page_last o2071 _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 104.833 _cell_angle_gamma 90.000 _cell_length_a 65.2920 _cell_length_b 3.9555 _cell_length_c 31.4417 _exptl_crystal_F_000 3408.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bq2152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nb13_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 740.23 _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 1078.41 -0.71 2.85 o 4 0 0 9.08 4.44 6.61 o 6 0 0 40313.36 38987.50 1349.27 o 8 0 0 5.93 7.28 23.23 o 10 0 0 2993.21 2604.90 92.21 o 12 0 0 420367.91 399198.72 9087.87 o 14 0 0 2304.37 3000.70 112.93 o 16 0 0 1083.33 1217.74 61.10 o 18 0 0 335031.84 333246.94 7068.10 o 22 0 0 104.18 109.38 36.10 o 24 0 0 15381.83 14809.22 318.28 o 26 0 0 169.07 265.38 40.17 o 28 0 0 2610.52 2367.64 96.70 o 30 0 0 104780.66 106423.34 2191.36 o 32 0 0 709.80 1527.40 94.49 o 34 0 0 462.05 476.06 62.34 o 36 0 0 7572.11 8073.01 217.71 o 38 0 0 756.93 705.65 62.06 o 40 0 0 51.43 90.48 48.76 o 42 0 0 23.78 15.53 44.60 o 44 0 0 23.38 35.37 45.67 o 46 0 0 1569.89 1319.65 120.62 o 48 0 0 13688.69 13979.68 334.61 o 50 0 0 364.13 444.99 80.61 o 52 0 0 0.45 108.30 60.68 o 54 0 0 1793.60 1750.73 122.00 o 56 0 0 947.39 1017.12 114.37 o 58 0 0 261.35 388.71 110.81 o 60 0 0 517.12 622.17 137.93 o 62 0 0 228.59 209.43 117.09 o 64 0 0 439.49 353.66 136.37 o 66 0 0 5267.94 5583.22 414.38 o 68 0 0 2069.66 2354.12 278.63 o 70 0 0 184.85 110.56 156.29 o 72 0 0 1573.52 1626.97 215.47 o 74 0 0 132.54 400.53 150.08 o 76 0 0 363.02 536.47 168.48 o 78 0 0 380.56 467.11 169.41 o 80 0 0 4.02 116.41 159.07 o 82 0 0 21.33 166.97 171.60 o 1 1 0 1380.02 1778.79 95.96 o 3 1 0 19720.02 20245.27 564.77 o 5 1 0 431.33 1980.48 150.05 o 7 1 0 95172.43 96569.14 1674.84 o 9 1 0 159797.36 157191.14 2734.06 o 11 1 0 97605.09 93797.02 1651.37 o 13 1 0 247.07 403.16 55.18 o 15 1 0 3780.86 3774.04 94.87 o 17 1 0 633.42 723.45 41.62 o 19 1 0 174.70 231.52 34.44 o 21 1 0 1075.97 819.50 40.99 o 23 1 0 98.48 77.10 25.07 o 25 1 0 1467.93 1566.44 54.64 o 27 1 0 23129.80 21436.55 354.35 o 29 1 0 607.21 1102.64 64.70 o 31 1 0 45.27 26.32 21.21 o 33 1 0 1560.76 1391.88 52.84 o 35 1 0 2693.39 3056.09 80.83 o 37 1 0 4918.90 4596.93 107.65 o 39 1 0 6147.62 5794.12 121.14 o 41 1 0 1731.24 1990.70 77.42 o 43 1 0 44.55 293.74 44.20 o 45 1 0 5406.10 5634.87 150.28 o 47 1 0 1371.40 2523.97 156.96 o 49 1 0 1203.01 1365.15 93.84 o 51 1 0 164.65 106.46 46.59 o 53 1 0 1272.63 1276.80 107.62 o 55 1 0 2548.27 2588.79 119.10 o 57 1 0 164.04 156.07 52.89 o 59 1 0 16.64 92.46 53.56 o 61 1 0 597.83 611.12 70.43 o 63 1 0 1037.60 1095.98 96.40 o 65 1 0 101.75 141.73 70.22 o 67 1 0 131.69 252.51 80.50 o 69 1 0 267.48 254.13 92.01 o 71 1 0 90.24 205.75 108.53 o 73 1 0 519.77 442.31 123.10 o 75 1 0 82.56 119.45 124.23 o 77 1 0 254.03 499.94 177.38 o 79 1 0 568.26 827.23 202.42 o 0 2 0 10798.93 15307.92 639.41 o 2 2 0 16778.63 18517.68 589.05 o 4 2 0 1129.95 1140.54 97.39 o 6 2 0 6079.23 7920.47 242.84 o 8 2 0 2741.65 2948.86 111.29 o 10 2 0 383.25 443.83 38.52 o 12 2 0 6391.94 6987.78 137.77 o 14 2 0 25761.04 25685.54 454.52 o 16 2 0 18964.92 17831.17 329.50 o 18 2 0 11334.04 12144.30 237.67 o 20 2 0 3149.94 3147.12 132.89 o 22 2 0 720.62 583.11 50.41 o 24 2 0 1582.41 1878.63 75.28 o 26 2 0 367.03 325.31 47.14 o 28 2 0 9830.22 9912.80 198.64 o 30 2 0 10.99 149.46 43.47 o 32 2 0 4071.75 4016.74 143.01 o 34 2 0 14.08 104.68 57.51 o 36 2 0 8553.72 8663.58 247.74 o 38 2 0 22659.51 21217.26 471.71 o 40 2 0 2907.68 3398.50 213.73 o 42 2 0 11057.68 12916.34 325.84 o 44 2 0 2379.04 3020.67 161.74 o 46 2 0 737.42 522.50 98.45 o 48 2 0 5598.26 6131.05 221.49 o 50 2 0 4071.20 4046.90 180.41 o 52 2 0 2719.08 2608.37 145.94 o 54 2 0 112.44 260.63 82.84 o 56 2 0 1679.68 1564.29 127.17 o 58 2 0 937.23 790.49 114.43 o 60 2 0 2488.33 2352.29 163.05 o 62 2 0 508.09 487.36 102.72 o 64 2 0 597.84 529.98 105.90 o 66 2 0 9.14 -19.00 92.30 o 68 2 0 976.23 1131.44 181.71 o 70 2 0 404.99 487.27 120.39 o 72 2 0 426.63 315.84 121.97 o 74 2 0 662.71 488.08 155.97 o 1 3 0 51.26 117.48 82.77 o 3 3 0 9136.67 9790.96 345.64 o 5 3 0 75.61 -49.17 73.16 o 7 3 0 3.28 -124.42 71.11 o 9 3 0 3327.96 4029.39 189.60 o 11 3 0 1847.77 1827.85 103.73 o 13 3 0 4.46 73.63 38.57 o 15 3 0 5506.90 5566.94 125.90 o 17 3 0 0.42 103.86 39.97 o 19 3 0 569.40 580.42 64.43 o 21 3 0 3480.96 3594.95 127.35 o 23 3 0 304.16 239.27 83.90 o 25 3 0 160.08 223.28 68.98 o 27 3 0 7009.52 6810.69 258.91 o 29 3 0 64.57 424.11 138.38 o 31 3 0 1937.19 2441.65 124.71 o 33 3 0 14917.00 14224.48 344.34 o 35 3 0 953.55 1068.61 96.71 o 37 3 0 6405.07 6664.70 215.76 o 39 3 0 3782.83 3866.29 179.15 o 41 3 0 1728.01 1877.16 184.07 o 43 3 0 182.71 591.66 117.50 o 45 3 0 18.75 210.11 89.26 o 47 3 0 2.49 156.51 88.33 o 49 3 0 282.52 347.80 101.35 o 51 3 0 3329.34 3063.89 201.09 o 53 3 0 23.90 258.65 163.13 o 55 3 0 743.88 576.21 125.91 o 57 3 0 364.94 194.32 140.53 o 59 3 0 20.44 162.10 114.99 o 61 3 0 646.90 833.02 143.79 o 63 3 0 282.42 299.12 127.01 o 65 3 0 45.57 241.61 127.74 o 0 4 0 735.85 1032.38 185.89 o 2 4 0 684.90 826.33 123.32 o 4 4 0 1107.26 1502.96 155.21 o 6 4 0 1266.57 1737.72 186.43 o 8 4 0 198.64 344.88 149.28 o 10 4 0 1063.16 729.77 179.83 o 12 4 0 50.04 267.22 116.29 o 14 4 0 3306.68 3136.78 173.29 o 16 4 0 1.64 44.07 84.89 o 18 4 0 89.72 275.32 71.25 o 20 4 0 275.21 367.24 77.39 o 22 4 0 591.34 639.83 110.89 o 24 4 0 1140.93 1153.46 111.24 o 26 4 0 383.35 441.17 92.33 o 28 4 0 687.31 320.84 100.55 o 30 4 0 868.57 891.77 99.43 o 32 4 0 22.95 0.80 83.22 o 34 4 0 12.31 31.04 82.25 o 36 4 0 68.76 140.76 93.29 o 38 4 0 643.79 608.19 112.42 o 40 4 0 134.67 115.41 101.23 o 42 4 0 2010.75 2019.50 163.44 o 44 4 0 2759.32 2576.22 289.42 o 46 4 0 16.00 124.79 101.05 o 48 4 0 4.51 28.59 103.00 o 50 4 0 327.05 335.91 118.16 o 1 5 0 0.06 294.28 198.41 o 3 5 0 398.36 465.73 228.83 o 5 5 0 1823.78 1781.77 401.36 o 7 5 0 1092.41 794.38 245.60 o 9 5 0 504.84 378.34 232.56 o 11 5 0 65.49 -161.68 196.11 o 13 5 0 54.62 123.73 223.67 o 15 5 0 961.88 1123.82 274.77 o 17 5 0 558.43 654.55 246.99 o -79 1 1 149.20 352.77 180.20 o -77 1 1 650.66 548.36 186.68 o -75 1 1 191.99 312.21 143.97 o -73 1 1 1134.52 1231.32 201.02 o -71 1 1 5.92 287.77 116.64 o -69 1 1 65.28 220.94 82.29 o -67 1 1 767.05 858.53 98.14 o -65 1 1 1017.23 1188.12 104.10 o -63 1 1 500.43 515.52 86.85 o -61 1 1 432.34 435.16 62.29 o -59 1 1 23.91 315.48 62.06 o -57 1 1 367.54 521.09 76.83 o -55 1 1 978.86 794.81 85.06 o -53 1 1 899.09 1345.35 77.74 o -51 1 1 394.76 1489.66 137.06 o -49 1 1 2468.29 2727.59 114.22 o -47 1 1 14530.45 14623.95 306.59 o -45 1 1 6909.17 7391.02 177.36 o -43 1 1 7813.17 7493.84 170.04 o -41 1 1 10817.83 11783.05 204.18 o -39 1 1 5219.29 5394.26 114.26 o -37 1 1 503.12 435.73 40.13 o -35 1 1 10150.86 10091.38 176.29 o -33 1 1 5836.51 5660.53 113.11 o -31 1 1 361.88 318.18 45.49 o -29 1 1 15082.31 16127.96 254.75 o -27 1 1 12387.24 12204.35 210.15 o -25 1 1 792.31 622.77 47.55 o -23 1 1 10110.29 10555.93 201.23 o -21 1 1 115.24 -24.82 45.42 o -19 1 1 17163.66 16107.58 273.75 o -17 1 1 53008.68 55885.91 852.60 o -15 1 1 830.88 714.70 36.37 o -13 1 1 18771.04 17940.52 347.31 o -11 1 1 72931.61 88916.20 1612.73 o -9 1 1 245346.00 239481.27 4452.76 o -7 1 1 8488.89 7496.71 158.22 o -5 1 1 413034.16 477982.03 8948.69 o -3 1 1 57.70 49.04 48.73 o -1 1 1 14201.16 13480.69 410.54 o 1 1 1 7069.54 8763.72 268.27 o 3 1 1 2744.52 2764.31 151.55 o 5 1 1 21865.97 21011.02 421.69 o 7 1 1 66598.97 66699.71 1234.62 o 9 1 1 343293.31 320619.22 5342.50 o 11 1 1 275149.00 253556.23 3978.26 o 13 1 1 32978.40 34763.03 584.46 o 15 1 1 7081.06 6598.62 117.81 o 17 1 1 2767.03 2278.69 60.82 o 19 1 1 5858.36 6102.21 115.58 o 21 1 1 341.56 382.49 32.99 o 23 1 1 8.83 30.26 27.16 o 25 1 1 14256.26 15004.27 257.45 o 27 1 1 7969.81 7489.13 144.43 o 29 1 1 11396.75 10931.75 190.27 o 31 1 1 828.38 734.52 46.08 o 33 1 1 19.23 56.76 26.20 o 35 1 1 1008.45 1026.48 62.99 o 37 1 1 1404.27 1768.97 60.91 o 39 1 1 2030.92 2310.38 75.93 o 41 1 1 3553.94 3182.82 88.95 o 43 1 1 0.02 -6.78 33.50 o 45 1 1 317.52 601.80 57.71 o 47 1 1 2376.17 2216.34 116.80 o 49 1 1 298.12 369.72 62.27 o 51 1 1 530.25 334.93 58.17 o 53 1 1 79.08 111.59 45.76 o 55 1 1 351.02 484.98 70.33 o 57 1 1 27.91 56.68 50.12 o 59 1 1 1416.47 1496.24 101.63 o 61 1 1 1984.98 2233.43 109.50 o 63 1 1 925.61 1034.99 97.49 o 65 1 1 42.35 -30.01 68.31 o 67 1 1 423.08 482.27 99.96 o 69 1 1 25.48 -12.79 95.13 o 71 1 1 752.03 907.16 205.81 o 73 1 1 886.57 1252.98 174.86 o 75 1 1 518.51 642.77 120.65 o 77 1 1 275.68 402.30 180.17 o 79 1 1 1136.25 1695.71 248.65 o -76 2 1 280.05 426.15 139.49 o -74 2 1 92.12 179.98 113.09 o -72 2 1 1496.96 1625.11 157.23 o -70 2 1 16.12 348.67 110.83 o -68 2 1 180.62 204.61 104.08 o -66 2 1 1657.99 1623.33 147.53 o -64 2 1 15.55 237.00 94.24 o -62 2 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6226.63 219.92 o 2 2 1 12102.87 13542.08 423.41 o 4 2 1 19.31 112.87 67.81 o 6 2 1 265.06 221.78 53.15 o 8 2 1 1312.51 1173.29 67.06 o 10 2 1 157.67 493.25 101.32 o 12 2 1 7255.83 7085.27 143.77 o 14 2 1 12657.48 12368.09 233.22 o 16 2 1 29839.93 30767.84 540.37 o 18 2 1 27357.04 26322.87 469.05 o 20 2 1 37576.01 36579.02 614.33 o 22 2 1 11660.96 11760.96 209.83 o 24 2 1 2285.12 2406.90 92.98 o 26 2 1 1.53 -33.22 34.76 o 28 2 1 353.28 316.06 48.78 o 30 2 1 9877.05 10169.43 231.94 o 32 2 1 4769.07 4616.32 167.66 o 34 2 1 191.02 164.14 57.27 o 36 2 1 7.35 142.95 61.20 o 38 2 1 8092.04 8873.33 247.55 o 40 2 1 6321.25 6435.15 210.86 o 42 2 1 3155.48 4494.09 238.77 o 44 2 1 4561.31 4263.34 212.45 o 46 2 1 1005.72 956.34 137.81 o 48 2 1 569.63 658.62 85.53 o 50 2 1 22.01 183.44 74.95 o 52 2 1 4431.60 4595.75 186.65 o 54 2 1 1735.83 1497.79 126.56 o 56 2 1 3106.97 3240.66 253.29 o 58 2 1 245.70 179.17 92.35 o 60 2 1 48.45 20.62 86.67 o 62 2 1 990.73 1078.57 123.69 o 64 2 1 240.75 314.44 99.01 o 66 2 1 21.90 25.47 95.15 o 68 2 1 606.77 575.70 119.59 o 70 2 1 823.23 887.42 133.40 o 72 2 1 593.12 697.98 130.76 o 74 2 1 18.31 43.82 113.35 o -67 3 1 6.21 193.02 125.55 o -65 3 1 101.36 197.18 128.14 o -63 3 1 1593.48 1294.17 168.22 o -61 3 1 2.61 162.25 115.48 o -59 3 1 333.86 263.03 115.07 o -57 3 1 849.77 933.59 142.37 o -55 3 1 229.00 689.77 127.13 o -53 3 1 12.63 129.91 102.79 o -51 3 1 31.33 314.22 115.17 o -49 3 1 426.15 420.84 102.21 o -47 3 1 10.74 308.43 100.49 o -45 3 1 629.45 463.34 99.20 o -43 3 1 3014.21 2921.59 166.03 o -41 3 1 482.61 366.31 118.04 o -39 3 1 4271.93 4068.65 174.83 o -37 3 1 4470.91 4510.61 179.82 o -35 3 1 2465.96 2734.93 220.58 o -33 3 1 16666.65 16395.12 373.13 o -31 3 1 793.78 901.68 85.15 o -29 3 1 461.99 323.95 124.38 o -27 3 1 1.09 -71.43 55.25 o -25 3 1 494.64 418.32 78.05 o -23 3 1 258.01 181.51 83.75 o -21 3 1 25.76 20.88 49.26 o -19 3 1 332.00 296.43 51.78 o -17 3 1 3211.84 3352.67 99.04 o -15 3 1 7174.47 7306.36 173.26 o -13 3 1 2.84 105.17 38.68 o -11 3 1 634.79 558.05 61.26 o -9 3 1 65.04 2.72 74.76 o -7 3 1 140.56 45.50 80.92 o -5 3 1 4244.58 4586.28 202.15 o -3 3 1 3024.21 3483.39 206.69 o -1 3 1 887.70 758.62 108.91 o 1 3 1 4812.81 6167.00 274.04 o 3 3 1 569.28 864.92 116.44 o 5 3 1 3767.02 4681.49 230.26 o 7 3 1 31.23 309.76 89.21 o 9 3 1 4653.84 5175.33 198.88 o 11 3 1 225.61 340.87 51.34 o 13 3 1 1067.03 1131.66 75.31 o 15 3 1 123.67 80.35 40.76 o 17 3 1 53.59 89.10 46.16 o 19 3 1 3.80 -53.12 51.81 o 21 3 1 4111.78 4103.35 141.30 o 23 3 1 6704.54 6814.92 255.52 o 25 3 1 9036.15 9398.56 253.48 o 27 3 1 148.39 222.77 65.67 o 29 3 1 5654.17 5312.15 191.34 o 31 3 1 6154.14 5893.95 192.57 o 33 3 1 35040.29 33411.94 695.92 o 35 3 1 1346.46 1564.06 111.53 o 37 3 1 11.22 530.72 86.30 o 39 3 1 180.86 421.86 87.21 o 41 3 1 1275.31 1121.56 151.14 o 43 3 1 565.72 514.47 96.89 o 45 3 1 7066.76 6566.16 249.19 o 47 3 1 198.19 300.35 96.19 o 49 3 1 1339.13 1628.26 143.25 o 51 3 1 8073.38 7094.62 301.86 o 53 3 1 4433.85 4321.81 237.38 o 55 3 1 516.61 465.86 130.48 o 57 3 1 1072.65 877.95 175.26 o 59 3 1 251.89 239.38 118.16 o 61 3 1 2.16 46.65 110.01 o 63 3 1 1587.72 1762.87 182.10 o 65 3 1 110.66 139.90 128.98 o -50 4 1 396.43 555.28 128.17 o -48 4 1 62.05 262.35 110.65 o -46 4 1 258.28 251.29 114.73 o -44 4 1 779.66 924.74 128.01 o -42 4 1 176.77 189.82 113.16 o -40 4 1 22.18 205.80 101.77 o -38 4 1 521.80 318.27 105.29 o -36 4 1 35.87 -17.86 89.92 o -34 4 1 11.20 49.29 81.95 o -32 4 1 1865.88 1805.07 125.50 o -30 4 1 10.69 52.72 85.70 o -28 4 1 248.92 346.05 89.29 o -26 4 1 1696.28 1413.92 121.22 o -24 4 1 1217.88 1068.78 137.66 o -22 4 1 75.14 120.62 71.18 o -20 4 1 423.61 344.68 97.78 o -18 4 1 551.28 674.43 98.63 o -16 4 1 381.62 438.63 113.99 o -14 4 1 683.41 653.45 128.43 o -12 4 1 37.63 163.59 147.49 o -10 4 1 594.59 561.29 168.73 o -8 4 1 945.66 990.55 164.18 o -6 4 1 237.72 310.35 121.85 o -4 4 1 197.27 371.26 122.26 o -2 4 1 3166.47 3141.83 217.97 o 0 4 1 2.03 114.42 97.78 o 2 4 1 770.01 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