#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018790.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_2018790_Fobs loop_ _publ_author_name 'Gomes, Ligia R.' 'Low, John Nicolson' 'Wardell, James L.' _publ_section_title ; Contrasting the supramolecular structures in the isomeric pair 5-bromo-3-nitrosalicylaldehyde phenylhydrazone and 3-bromo-5-nitrosalicylaldehyde phenylhydrazone ; _journal_coeditor_code LN3154 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 150 _journal_page_last 155 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.310 _cell_angle_gamma 90.000 _cell_length_a 8.5170 _cell_length_b 21.6990 _cell_length_c 14.3010 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ln3154Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' process2 (2012ncs0530)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.71 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 31069.80 31529.64 119.69 o 4 0 0 180.17 162.27 27.60 o 6 0 0 13005.42 13773.09 334.11 o 8 0 0 2622.37 2598.83 185.80 o 10 0 0 11.09 31.78 24.85 o 2 1 0 302.54 338.08 30.15 o 3 1 0 2865.26 2588.54 43.80 o 4 1 0 273.62 298.97 30.86 o 5 1 0 98.84 84.14 14.16 o 6 1 0 22.74 49.00 17.93 o 7 1 0 119.37 129.98 29.54 o 8 1 0 7.44 54.90 22.21 o 9 1 0 715.12 620.14 80.17 o 10 1 0 51.87 44.62 29.64 o 11 1 0 3.66 63.77 37.08 o 1 2 0 237.54 284.10 30.56 o 2 2 0 4511.38 4527.60 44.00 o 3 2 0 10818.49 9786.48 80.88 o 4 2 0 508.35 498.72 43.19 o 5 2 0 3592.43 3330.51 53.17 o 6 2 0 2559.07 2611.26 86.18 o 7 2 0 2388.69 2894.13 130.89 o 8 2 0 35.21 80.88 24.45 o 9 2 0 2745.47 3031.65 193.13 o 10 2 0 470.89 349.19 70.08 o 11 2 0 36.99 27.20 39.62 o 1 3 0 407.53 348.98 21.80 o 2 3 0 630.13 609.45 21.80 o 3 3 0 222.05 192.72 21.49 o 4 3 0 874.54 860.44 50.73 o 5 3 0 1042.27 1058.87 73.85 o 6 3 0 1101.22 1061.51 98.91 o 7 3 0 89.05 125.80 31.68 o 8 3 0 20.73 84.95 27.40 o 9 3 0 39.33 55.01 20.68 o 10 3 0 305.65 281.04 54.80 o 0 4 0 37127.18 36954.25 100.64 o 1 4 0 2454.20 2395.51 34.02 o 2 4 0 213179.41 223497.62 1861.75 o 3 4 0 22608.82 22869.36 177.75 o 4 4 0 2030.92 2052.74 62.34 o 5 4 0 7090.36 6924.54 121.93 o 6 4 0 2799.92 2716.89 108.89 o 7 4 0 54.54 73.85 25.87 o 8 4 0 1075.12 1073.13 124.17 o 9 4 0 3323.72 3062.51 299.48 o 10 4 0 22.27 58.06 35.45 o 1 5 0 1043.49 1012.01 25.26 o 2 5 0 7651.93 7562.41 139.45 o 3 5 0 329.06 365.18 21.49 o 4 5 0 5396.54 5322.44 107.77 o 5 5 0 1005.77 961.69 67.74 o 6 5 0 117.39 140.88 24.35 o 7 5 0 90.74 84.85 22.31 o 8 5 0 78.42 28.83 29.85 o 9 5 0 58.80 77.93 33.51 o 10 5 0 54.11 98.20 37.38 o 0 6 0 17579.56 17120.82 71.92 o 1 6 0 19600.71 20494.83 69.98 o 2 6 0 507.26 558.92 39.12 o 3 6 0 6447.82 6615.39 74.46 o 4 6 0 1263.09 1031.67 77.62 o 5 6 0 106.48 200.06 41.15 o 6 6 0 6764.27 7393.93 166.55 o 7 6 0 469.96 598.44 83.43 o 8 6 0 3855.69 4386.22 188.14 o 9 6 0 27.95 68.25 35.24 o 10 6 0 11.24 47.26 58.16 o 1 7 0 8062.77 7371.31 69.67 o 2 7 0 5053.39 4712.89 74.05 o 3 7 0 61.55 48.59 11.82 o 4 7 0 1373.84 1378.00 63.05 o 5 7 0 365.28 340.12 28.93 o 6 7 0 601.23 604.25 74.16 o 7 7 0 821.40 890.38 90.96 o 8 7 0 78.39 104.00 28.32 o 9 7 0 77.94 53.68 33.51 o 10 7 0 4.06 161.55 85.87 o 0 8 0 857.55 958.53 41.25 o 1 8 0 11190.03 11095.22 45.63 o 2 8 0 262.80 397.27 30.46 o 3 8 0 15252.97 14871.79 193.74 o 4 8 0 25363.71 28994.78 738.71 o 5 8 0 3323.16 3358.83 133.54 o 6 8 0 12.58 79.25 27.91 o 7 8 0 2412.96 2889.44 269.83 o 8 8 0 122.04 79.96 42.07 o 9 8 0 1111.44 1039.72 159.01 o 10 8 0 274.53 245.69 73.14 o 1 9 0 2359.35 2250.05 47.57 o 2 9 0 2168.93 2167.75 53.07 o 3 9 0 1262.29 1397.87 101.56 o 4 9 0 5705.37 6115.14 183.35 o 5 9 0 1310.95 1325.95 122.13 o 6 9 0 606.34 641.53 98.40 o 7 9 0 1544.83 1858.80 243.35 o 8 9 0 74.31 138.02 47.77 o 9 9 0 56.75 112.66 53.99 o 10 9 0 111.96 150.35 53.17 o 0 10 0 17428.97 17441.89 216.26 o 1 10 0 69.21 107.26 13.14 o 2 10 0 2283.53 2217.45 69.98 o 3 10 0 31.99 95.75 28.22 o 4 10 0 6688.76 6975.58 264.84 o 5 10 0 1012.22 1084.53 95.45 o 6 10 0 5794.01 6737.52 240.91 o 7 10 0 93.51 90.66 54.39 o 8 10 0 1283.55 1247.41 155.85 o 9 10 0 208.94 189.77 62.44 o 10 10 0 319.68 321.38 73.55 o 1 11 0 642.18 653.04 40.24 o 2 11 0 7255.16 7142.12 127.12 o 3 11 0 457.16 536.00 55.82 o 4 11 0 7596.98 7855.37 159.52 o 5 11 0 10.75 24.96 13.55 o 6 11 0 2763.03 3160.91 299.99 o 7 11 0 19.66 25.67 26.08 o 8 11 0 961.32 1101.95 137.11 o 9 11 0 34.98 168.99 67.23 o 10 11 0 664.87 391.66 140.88 o 0 12 0 7671.36 8370.59 171.94 o 1 12 0 356.86 356.21 33.82 o 2 12 0 431.65 485.48 37.69 o 3 12 0 2815.05 3024.62 100.23 o 4 12 0 4.12 23.84 8.56 o 5 12 0 1053.09 1123.14 113.48 o 6 12 0 10100.18 12132.49 689.61 o 7 12 0 469.01 472.24 81.18 o 8 12 0 1780.75 1781.48 258.53 o 9 12 0 230.55 241.31 74.05 o 10 12 0 60.86 88.82 52.77 o 1 13 0 6779.88 6377.64 112.76 o 2 13 0 21.47 20.68 7.95 o 3 13 0 340.00 317.61 32.80 o 4 13 0 87.87 56.33 11.92 o 5 13 0 7321.41 7530.93 312.21 o 6 13 0 1532.98 1840.15 184.78 o 7 13 0 546.64 734.33 93.61 o 8 13 0 430.94 473.46 131.91 o 9 13 0 270.46 319.14 77.21 o 0 14 0 432.04 483.54 99.72 o 1 14 0 1294.49 1246.70 66.52 o 2 14 0 1.16 11.41 11.31 o 3 14 0 4074.15 4189.62 68.55 o 4 14 0 2948.11 3194.02 177.14 o 5 14 0 171.69 128.35 43.60 o 6 14 0 2788.30 3325.93 272.69 o 7 14 0 229.61 190.48 61.93 o 8 14 0 744.28 704.79 148.52 o 9 14 0 448.63 356.52 137.51 o 1 15 0 3461.98 3341.72 109.50 o 2 15 0 4017.25 3998.53 89.84 o 3 15 0 342.82 330.55 33.61 o 4 15 0 9338.92 10389.00 192.22 o 5 15 0 2432.80 2723.51 261.69 o 6 15 0 91.93 68.35 29.54 o 7 15 0 412.50 470.61 107.77 o 8 15 0 251.83 246.81 80.47 o 9 15 0 15.24 107.77 55.21 o 0 16 0 1758.62 1880.80 117.86 o 1 16 0 2.18 49.10 17.72 o 2 16 0 2174.44 2317.48 88.42 o 3 16 0 1901.15 2059.67 79.35 o 4 16 0 9.38 25.36 35.65 o 5 16 0 621.37 681.97 88.42 o 6 16 0 1384.87 1753.57 166.14 o 7 16 0 472.73 542.11 114.09 o 8 16 0 2616.35 2211.95 334.11 o 9 16 0 218.03 99.72 49.61 o 1 17 0 1461.60 1483.33 101.05 o 2 17 0 4477.29 4605.22 89.44 o 3 17 0 270.36 249.67 39.22 o 4 17 0 2994.76 3115.27 192.83 o 5 17 0 465.73 518.79 80.06 o 6 17 0 0.84 48.18 43.19 o 7 17 0 2152.07 2266.45 312.82 o 8 17 0 1516.78 1293.25 215.75 o 0 18 0 446.06 451.46 91.27 o 1 18 0 228.07 229.19 42.17 o 2 18 0 1497.09 1579.69 138.43 o 3 18 0 15.16 50.42 26.08 o 4 18 0 332.99 348.17 58.27 o 5 18 0 30.08 106.45 44.82 o 6 18 0 427.53 375.26 108.38 o 7 18 0 754.40 805.94 130.18 o 8 18 0 34.91 -8.96 57.96 o 1 19 0 3175.09 3421.48 119.49 o 2 19 0 2321.88 2665.55 131.51 o 3 19 0 140.88 140.47 35.96 o 4 19 0 16.51 74.16 58.47 o 5 19 0 2808.62 3214.80 151.67 o 6 19 0 280.07 192.32 72.73 o 7 19 0 865.93 839.76 139.86 o 8 19 0 1.33 58.88 130.49 o 0 20 0 387.30 392.17 66.41 o 1 20 0 582.85 661.09 99.42 o 2 20 0 201.12 175.51 39.83 o 3 20 0 565.82 583.47 88.62 o 4 20 0 101.44 93.10 44.11 o 5 20 0 705.95 895.58 129.26 o 6 20 0 34.03 44.11 39.42 o 7 20 0 52.99 67.43 37.08 o 1 21 0 1839.82 2117.93 155.24 o 2 21 0 5407.81 6116.26 213.30 o 3 21 0 50.39 55.92 23.63 o 4 21 0 2571.40 3066.18 335.03 o 5 21 0 134.07 155.75 46.55 o 6 21 0 160.90 139.14 49.00 o 7 21 0 395.48 251.91 61.42 o 0 22 0 871.86 912.28 180.40 o 1 22 0 15.26 61.42 26.08 o 2 22 0 120.11 114.39 31.58 o 3 22 0 75.37 177.04 41.05 o 4 22 0 30.42 34.63 31.17 o 5 22 0 240.56 287.36 64.89 o 6 22 0 5.34 80.17 54.60 o 1 23 0 160.36 115.61 39.93 o 2 23 0 722.29 803.29 123.66 o 3 23 0 0.18 -4.48 41.05 o 4 23 0 1895.14 1786.57 230.52 o 5 23 0 576.84 570.03 107.97 o 6 23 0 2.77 43.90 69.98 o 0 24 0 31.40 65.60 42.68 o 1 24 0 50.03 41.05 27.20 o 2 24 0 111.33 71.81 26.59 o 3 24 0 0.44 86.99 38.50 o 4 24 0 42.76 128.14 41.66 o 5 24 0 7.20 76.30 43.60 o 1 25 0 2158.04 2143.09 178.46 o 2 25 0 275.67 234.49 44.62 o 3 25 0 714.10 671.07 117.75 o 4 25 0 827.58 831.20 134.97 o 5 25 0 1487.62 1249.35 183.86 o 0 26 0 9.45 47.88 49.61 o 1 26 0 9.27 35.45 36.16 o 2 26 0 1.47 47.06 25.26 o 3 26 0 42.02 75.68 49.71 o 4 26 0 23.91 14.46 38.10 o 1 27 0 61.32 36.87 34.23 o 2 27 0 4861.78 4299.33 528.77 o 3 27 0 143.70 105.84 44.51 o 1 28 0 109.92 102.88 41.46 o -11 0 1 977.27 581.43 318.63 o -9 0 1 271.55 237.44 69.06 o -7 0 1 4241.02 4756.29 194.25 o -5 0 1 15393.34 14641.78 317.40 o -3 0 1 307.05 254.76 33.21 o 3 0 1 374.89 330.85 39.12 o 5 0 1 15182.62 13910.61 189.47 o 7 0 1 6381.73 6512.40 241.11 o 9 0 1 83.35 77.01 43.70 o 11 0 1 581.50 390.64 111.54 o -11 1 1 319.28 120.30 56.94 o -10 1 1 71.73 35.96 37.79 o -9 1 1 91.08 94.22 28.52 o -8 1 1 410.27 437.09 60.30 o -7 1 1 173.00 122.34 31.48 o -6 1 1 221.08 314.25 51.75 o -5 1 1 2231.49 2231.82 69.67 o -4 1 1 78.61 63.66 10.70 o -3 1 1 1197.28 1136.89 29.74 o -2 1 1 4571.46 4576.09 47.98 o -1 1 1 6426.62 5011.76 126.82 o 1 1 1 7142.97 6759.32 70.79 o 2 1 1 4378.48 4285.17 44.82 o 3 1 1 1183.67 1055.40 25.36 o 4 1 1 298.99 266.17 20.68 o 5 1 1 1052.76 923.69 92.08 o 6 1 1 84.05 60.20 26.28 o 7 1 1 595.35 574.71 91.47 o 8 1 1 1013.56 1145.45 92.49 o 9 1 1 57.27 79.15 36.37 o 10 1 1 248.52 265.35 84.04 o 11 1 1 470.36 214.93 74.46 o -11 2 1 684.81 439.54 180.09 o -10 2 1 2545.66 1907.49 364.67 o -9 2 1 881.86 844.85 117.24 o -8 2 1 4319.79 4518.54 148.01 o -7 2 1 1493.15 1375.96 103.19 o -6 2 1 3.06 24.04 9.37 o -5 2 1 2739.59 2616.04 74.46 o -4 2 1 19630.77 19832.72 155.95 o -3 2 1 209.67 267.70 22.61 o -2 2 1 27682.32 27185.80 178.57 o -1 2 1 10996.43 10755.51 51.03 o 1 2 1 10700.50 10167.55 47.26 o 2 2 1 16655.38 16200.59 128.65 o 3 2 1 334.24 433.33 37.18 o 4 2 1 15221.23 15508.33 128.14 o 5 2 1 1151.74 1122.84 89.94 o 6 2 1 18.77 50.32 16.71 o 7 2 1 1431.02 1608.52 130.79 o 8 2 1 3930.88 4334.17 234.49 o 9 2 1 330.52 228.78 50.42 o 10 2 1 2856.09 2854.30 297.03 o 11 2 1 119.77 53.89 46.35 o -10 3 1 264.85 174.59 52.15 o -9 3 1 344.25 274.62 50.63 o -8 3 1 9.65 21.70 22.00 o -7 3 1 442.66 472.54 65.91 o -6 3 1 1532.33 1621.15 54.70 o -5 3 1 281.82 276.97 30.15 o -4 3 1 151.05 157.38 16.60 o -3 3 1 3543.05 3900.64 46.76 o -2 3 1 22859.73 24220.57 173.27 o -1 3 1 2442.44 2356.91 42.58 o 0 3 1 3271.28 3066.28 30.97 o 1 3 1 734.16 841.80 26.99 o 2 3 1 45399.34 48029.20 292.04 o 3 3 1 2985.26 3054.56 57.86 o 4 3 1 202.45 205.36 24.04 o 5 3 1 425.44 440.86 43.60 o 6 3 1 296.54 328.10 67.33 o 7 3 1 640.28 580.92 84.85 o 8 3 1 62.42 60.00 35.86 o 9 3 1 519.08 472.54 79.86 o 10 3 1 373.53 183.15 57.35 o -10 4 1 152.74 117.35 52.05 o -9 4 1 78.73 57.96 31.68 o -8 4 1 1965.14 2102.25 147.91 o -7 4 1 1736.93 1995.29 106.75 o -6 4 1 30.48 46.14 14.36 o -5 4 1 5610.31 5349.44 95.95 o -4 4 1 6766.16 6535.83 68.45 o -3 4 1 2008.78 1951.08 42.48 o -2 4 1 52713.65 54516.45 406.33 o -1 4 1 5709.49 5715.12 67.84 o 0 4 1 690.23 647.24 19.05 o 1 4 1 8601.37 8309.37 51.14 o 2 4 1 21599.15 21449.79 535.60 o 3 4 1 1584.49 1360.07 52.26 o 4 4 1 11234.54 11048.77 142.91 o 5 4 1 7499.00 7659.28 143.63 o 6 4 1 71.13 43.70 23.12 o 7 4 1 2047.71 2190.36 206.37 o 8 4 1 1165.47 1327.89 148.41 o 9 4 1 27.20 54.50 25.98 o 10 4 1 160.46 86.69 37.49 o -10 5 1 203.54 219.82 55.01 o -9 5 1 488.83 623.10 93.00 o -8 5 1 291.69 257.51 45.53 o -7 5 1 922.64 1038.29 94.83 o -6 5 1 328.16 375.06 46.25 o -5 5 1 223.23 184.17 23.53 o -4 5 1 1515.23 1573.88 109.81 o -3 5 1 1685.26 1609.03 42.78 o -2 5 1 26954.75 28276.14 157.89 o -1 5 1 6670.33 7037.51 213.20 o 0 5 1 405.42 408.06 17.93 o 1 5 1 19957.82 19110.92 154.63 o 2 5 1 46393.99 46578.77 265.96 o 3 5 1 1188.53 1111.12 50.01 o 4 5 1 7051.18 7288.09 124.27 o 5 5 1 881.63 794.02 55.01 o 6 5 1 155.79 153.20 42.27 o 7 5 1 151.88 115.92 44.41 o 8 5 1 372.49 419.17 63.66 o 9 5 1 256.12 244.98 49.20 o 10 5 1 1405.63 1145.75 190.28 o -10 6 1 92.35 51.54 27.81 o -9 6 1 120.41 80.98 36.98 o -8 6 1 1084.12 1145.55 142.71 o -7 6 1 9855.58 11328.79 364.16 o -6 6 1 744.51 865.63 96.16 o -5 6 1 9059.99 9280.02 309.26 o -4 6 1 148.39 201.79 22.00 o -3 6 1 280.54 331.46 27.60 o -2 6 1 2719.99 2710.06 41.76 o -1 6 1 30665.70 30868.55 219.82 o 0 6 1 0.83 15.79 7.23 o 1 6 1 41776.98 41834.51 222.37 o 2 6 1 4757.14 4585.16 61.12 o 3 6 1 175.93 142.20 19.35 o 4 6 1 610.27 729.64 41.46 o 5 6 1 7213.25 7255.39 189.57 o 6 6 1 1284.71 1271.15 57.86 o 7 6 1 6118.25 7024.88 291.63 o 8 6 1 3096.82 3461.20 266.27 o 9 6 1 340.95 349.59 61.32 o 10 6 1 289.76 223.18 47.26 o -10 7 1 29.90 -2.04 74.36 o -9 7 1 1072.85 959.35 146.68 o -8 7 1 3413.04 3964.10 164.81 o -7 7 1 2002.20 2251.38 71.41 o -6 7 1 805.29 901.59 102.68 o -5 7 1 132.54 93.71 17.21 o -4 7 1 11795.72 13036.22 210.55 o -3 7 1 5921.63 5999.52 254.25 o -2 7 1 587.80 611.99 29.44 o -1 7 1 1083.28 1083.92 55.82 o 0 7 1 2397.29 2345.50 29.85 o 1 7 1 241.63 274.01 25.47 o 2 7 1 1728.09 1594.97 40.03 o 3 7 1 1747.83 1769.46 121.42 o 4 7 1 8157.56 8732.81 135.78 o 5 7 1 426.32 435.36 34.43 o 6 7 1 1590.29 1748.89 82.10 o 7 7 1 406.18 517.16 90.05 o 8 7 1 525.83 561.37 102.78 o 9 7 1 227.50 188.96 52.26 o 10 7 1 108.34 82.71 26.99 o -10 8 1 892.03 889.06 190.69 o -9 8 1 188.80 206.68 67.23 o -8 8 1 1243.37 1196.18 165.93 o -7 8 1 71.10 96.06 45.13 o -6 8 1 100.01 104.61 38.71 o -5 8 1 153.80 121.73 25.36 o -4 8 1 35427.92 38100.41 449.62 o -3 8 1 875.25 840.17 36.06 o -2 8 1 14913.23 14381.83 108.89 o -1 8 1 541.85 594.27 35.35 o 0 8 1 3797.27 3533.01 42.78 o 1 8 1 921.04 933.27 32.70 o 2 8 1 13226.79 13070.75 117.55 o 3 8 1 1743.78 1681.15 74.16 o 4 8 1 15265.42 15660.11 566.87 o 5 8 1 441.65 418.96 51.85 o 6 8 1 543.42 649.68 106.96 o 7 8 1 294.52 297.13 61.83 o 8 8 1 491.00 550.57 83.94 o 9 8 1 527.85 459.10 90.35 o 10 8 1 555.87 455.94 130.18 o -10 9 1 138.86 119.89 53.58 o -9 9 1 426.97 468.47 138.13 o -8 9 1 213.19 145.77 34.53 o -7 9 1 564.40 666.49 98.20 o -6 9 1 1614.74 2026.46 160.23 o -5 9 1 287.91 290.21 39.73 o -4 9 1 5180.50 5756.68 360.29 o -3 9 1 1893.68 1854.72 126.00 o -2 9 1 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