#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015487.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_2015487_Fobs loop_ _publ_author_name 'Centore, Roberto' 'Carella, Antonio' 'Pugliese, Andrea' 'Sirigu, Augusto' 'Tuzi, Angela' _publ_section_title ; Double-helix pattern in a model compound of non-linear optical polymers ; _journal_coeditor_code GD3032 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o531 _journal_page_last o533 _journal_volume 62 _journal_year 2006 _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 101.060 _cell_angle_gamma 90.000 _cell_length_a 43.0620 _cell_length_b 6.8770 _cell_length_c 11.9790 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file gd3032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' azo33no2 T=-100' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.99 _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 0 826.77 -16.17 16.17 o 6 0 0 4582.76 2080.72 87.36 o 8 0 0 1620.77 1461.08 41.42 o 10 0 0 31354.06 30290.56 606.55 o 12 0 0 6870.56 6757.61 119.66 o 14 0 0 3965.36 3831.49 89.87 o 16 0 0 1550.93 1291.42 73.76 o 18 0 0 14448.73 14206.79 255.68 o 20 0 0 1117.66 1284.59 68.62 o 22 0 0 6.49 61.14 58.03 o 24 0 0 27.88 149.85 112.17 o 26 0 0 1144.76 1414.04 80.39 o 28 0 0 3324.30 3381.89 111.30 o 30 0 0 2398.77 2176.08 102.97 o 32 0 0 1806.00 1784.39 101.19 o 34 0 0 143.93 41.50 133.07 o 36 0 0 1776.36 1885.18 157.24 o 38 0 0 22.12 408.40 168.03 o 40 0 0 347.65 -86.61 154.84 o 42 0 0 685.16 1057.19 252.72 o 44 0 0 1632.07 1388.66 372.69 o 46 0 0 231.39 655.94 289.49 o 48 0 0 68.46 422.99 338.09 o 50 0 0 18.72 -353.22 353.22 o 52 0 0 314.95 1753.60 400.68 o 1 1 0 882.48 594.12 38.07 o 3 1 0 2639.05 1525.75 113.92 o 5 1 0 10.59 -43.25 43.25 o 7 1 0 846.03 790.89 74.93 o 9 1 0 671.82 739.85 68.97 o 11 1 0 2.84 -1.29 20.86 o 13 1 0 4976.86 4865.44 69.69 o 15 1 0 9389.25 8985.56 115.10 o 17 1 0 5908.75 6231.31 88.95 o 19 1 0 4494.94 4593.38 77.65 o 21 1 0 6599.77 7499.33 109.43 o 23 1 0 2609.00 2668.39 62.67 o 25 1 0 892.44 1849.46 142.19 o 27 1 0 7.94 111.65 57.85 o 29 1 0 351.74 346.63 59.05 o 31 1 0 77.95 64.01 67.17 o 33 1 0 7299.07 7327.19 130.31 o 35 1 0 1.32 268.63 101.60 o 37 1 0 263.67 390.57 92.54 o 39 1 0 186.43 98.90 115.48 o 41 1 0 745.61 1041.59 156.80 o 43 1 0 1325.28 1519.11 179.73 o 45 1 0 669.50 595.15 197.50 o 47 1 0 46.25 -217.62 217.62 o 49 1 0 6.53 96.12 213.04 o 51 1 0 157.21 483.16 297.72 o 0 2 0 190955.98 181115.41 4088.35 o 2 2 0 25146.74 24498.34 262.50 o 4 2 0 37967.07 36115.32 374.21 o 6 2 0 127.19 72.07 49.37 o 8 2 0 751.30 739.60 40.26 o 10 2 0 3364.42 3290.02 88.95 o 12 2 0 6772.10 6417.73 140.16 o 14 2 0 12.08 49.73 96.42 o 16 2 0 847.98 998.52 122.24 o 18 2 0 4044.86 3960.74 137.44 o 20 2 0 3.57 -64.60 93.35 o 22 2 0 1038.68 997.64 94.15 o 24 2 0 1092.31 1398.49 107.75 o 26 2 0 3352.57 3527.41 138.76 o 28 2 0 2338.36 2363.10 138.67 o 30 2 0 359.93 372.58 80.01 o 32 2 0 191.13 198.75 58.23 o 34 2 0 295.61 323.16 64.90 o 36 2 0 1909.43 1820.81 123.75 o 38 2 0 128.76 175.35 76.92 o 40 2 0 37.59 94.03 197.52 o 42 2 0 353.16 107.69 167.98 o 44 2 0 308.02 320.83 153.51 o 46 2 0 0.84 83.24 174.91 o 48 2 0 0.09 -147.11 434.71 o 50 2 0 190.24 142.00 529.45 o 1 3 0 8382.27 7696.54 102.66 o 3 3 0 92.28 69.86 55.30 o 5 3 0 6.61 -30.06 31.78 o 7 3 0 2431.21 2404.84 86.07 o 9 3 0 1.15 75.47 29.51 o 11 3 0 50.89 91.49 72.67 o 13 3 0 2342.78 2324.76 99.28 o 15 3 0 1233.64 1139.80 102.76 o 17 3 0 103.86 51.59 107.98 o 19 3 0 357.03 297.84 84.10 o 21 3 0 3828.77 4101.30 208.46 o 23 3 0 4042.70 3981.28 133.32 o 25 3 0 44.79 58.97 143.92 o 27 3 0 1296.65 1284.59 146.07 o 29 3 0 2307.49 2492.47 167.91 o 31 3 0 3098.67 3010.50 202.01 o 33 3 0 5400.66 5445.83 453.34 o 35 3 0 3112.08 3532.87 217.13 o 37 3 0 638.95 949.71 257.19 o 39 3 0 239.37 511.15 269.14 o 41 3 0 59.81 213.94 390.84 o 43 3 0 80.94 59.18 388.95 o 45 3 0 266.11 708.68 409.94 o 47 3 0 1.19 862.86 549.49 o 49 3 0 52.93 499.69 380.69 o 0 4 0 2370.49 2671.03 148.71 o 2 4 0 4384.96 4800.83 92.15 o 4 4 0 19787.85 20173.04 244.64 o 6 4 0 2023.37 1883.25 67.15 o 8 4 0 207.68 269.78 49.39 o 10 4 0 440.02 481.61 46.85 o 12 4 0 476.07 475.38 54.42 o 14 4 0 1.36 26.30 103.71 o 16 4 0 103.89 234.85 102.85 o 18 4 0 351.17 428.34 114.46 o 20 4 0 125.89 102.35 123.02 o 22 4 0 537.12 500.09 103.16 o 24 4 0 1311.76 1400.58 210.39 o 26 4 0 3898.49 4015.86 248.62 o 28 4 0 19.19 70.65 222.51 o 30 4 0 1353.48 1275.67 419.87 o 32 4 0 2660.61 2260.07 309.79 o 34 4 0 368.15 70.38 183.67 o 36 4 0 124.14 202.13 267.90 o 38 4 0 94.17 -171.45 271.75 o 40 4 0 112.45 1074.96 382.15 o 42 4 0 0.72 -309.38 309.38 o 44 4 0 305.26 479.63 367.41 o 46 4 0 880.59 1369.37 511.67 o 1 5 0 59.54 68.89 67.75 o 3 5 0 940.74 990.56 79.74 o 5 5 0 7.58 -29.02 71.08 o 7 5 0 1.02 -9.78 82.52 o 9 5 0 8.19 64.89 62.67 o 11 5 0 92.26 152.35 57.47 o 13 5 0 37.33 187.11 61.41 o 15 5 0 463.77 474.28 179.37 o 17 5 0 1835.65 1910.41 205.26 o 19 5 0 2951.43 2993.11 206.39 o 21 5 0 259.23 126.86 200.73 o 23 5 0 687.69 962.15 221.93 o 25 5 0 0.07 155.95 175.07 o 27 5 0 1476.13 1086.01 236.84 o 29 5 0 693.55 456.35 434.05 o 31 5 0 14.39 171.96 299.61 o 33 5 0 1332.60 1801.80 333.51 o 35 5 0 193.70 82.06 311.41 o 37 5 0 862.37 802.18 331.13 o 39 5 0 552.97 173.18 338.54 o 41 5 0 28.10 -227.52 293.27 o 43 5 0 0.93 91.69 463.75 o 0 6 0 2264.17 2112.07 189.96 o 2 6 0 12577.39 11847.64 222.60 o 4 6 0 1875.51 2070.47 156.68 o 6 6 0 1092.77 1225.55 91.80 o 8 6 0 838.58 1026.89 108.51 o 10 6 0 716.75 741.40 138.22 o 12 6 0 324.61 513.47 102.19 o 14 6 0 561.12 406.28 90.94 o 16 6 0 742.39 617.85 92.38 o 18 6 0 55.33 -0.13 307.27 o 20 6 0 612.14 593.21 370.33 o 22 6 0 316.80 201.00 262.64 o 24 6 0 2.66 303.92 289.87 o 26 6 0 510.03 1206.79 303.96 o 28 6 0 145.81 131.17 258.21 o 30 6 0 579.56 1248.67 630.04 o 32 6 0 1200.19 1190.83 359.18 o 34 6 0 49.68 181.71 382.15 o 36 6 0 99.94 -129.23 365.20 o 38 6 0 13.35 162.24 542.87 o 1 7 0 34.68 7.06 136.03 o 3 7 0 74.82 13.16 146.63 o 5 7 0 51.05 -71.93 134.82 o 7 7 0 151.56 -65.27 228.60 o 9 7 0 4.96 -192.49 249.78 o 11 7 0 229.19 260.57 254.13 o 13 7 0 119.31 -97.29 256.50 o 15 7 0 3.59 217.26 373.07 o 17 7 0 14.21 -286.86 286.86 o 19 7 0 25.72 151.75 518.29 o 21 7 0 389.66 625.23 779.51 o 23 7 0 315.20 89.67 509.40 o 25 7 0 0.02 -335.48 335.48 o 27 7 0 48.14 -137.45 367.68 o 29 7 0 66.18 -457.02 457.02 o 0 8 0 546.09 543.30 277.64 o 2 8 0 221.62 40.40 215.48 o 4 8 0 404.10 285.81 264.20 o 6 8 0 979.84 1437.82 478.20 o 8 8 0 644.32 602.67 329.85 o 10 8 0 20.00 53.32 421.85 o 12 8 0 1.62 404.24 323.86 o 14 8 0 13.04 151.06 263.09 o 16 8 0 0.64 253.70 287.61 o 18 8 0 128.06 370.95 296.21 o -53 1 1 2.63 81.87 353.22 o -51 1 1 259.25 217.26 417.88 o -49 1 1 26.06 79.99 235.18 o -47 1 1 12.65 156.42 219.72 o -45 1 1 52.18 109.53 202.11 o -43 1 1 605.70 566.82 164.08 o -41 1 1 2141.28 2079.62 102.90 o -39 1 1 838.87 967.37 86.98 o -37 1 1 127.61 28.52 81.63 o -35 1 1 618.77 776.37 81.73 o -33 1 1 4989.27 5044.13 109.77 o -31 1 1 3184.80 2957.09 86.98 o -29 1 1 3130.65 3245.76 82.78 o -27 1 1 1051.14 1069.28 68.89 o -25 1 1 373.54 312.88 65.92 o -23 1 1 71.52 268.50 51.25 o -21 1 1 25217.42 28510.45 358.24 o -19 1 1 40637.07 41276.61 503.31 o -17 1 1 24599.78 24385.35 337.33 o -15 1 1 4525.58 4406.26 146.83 o -13 1 1 9229.17 9214.42 128.47 o -11 1 1 13036.01 12809.38 197.15 o -9 1 1 3756.04 3489.76 58.98 o -7 1 1 9525.61 9151.92 120.06 o -5 1 1 17078.44 16338.46 216.27 o -3 1 1 124.92 45.99 37.28 o -1 1 1 1227.35 744.16 45.24 o 1 1 1 1473.17 1185.04 117.71 o 5 1 1 39012.88 34773.31 692.57 o 7 1 1 1261.92 1641.12 48.15 o 9 1 1 9858.78 9499.11 200.74 o 11 1 1 6715.77 6132.78 105.64 o 13 1 1 2402.95 2284.09 74.58 o 15 1 1 6642.27 6742.33 105.42 o 17 1 1 1701.51 1872.71 71.37 o 19 1 1 480.47 516.03 62.14 o 21 1 1 24.82 155.20 55.91 o 23 1 1 814.21 864.88 52.79 o 25 1 1 67.78 222.20 57.39 o 27 1 1 290.73 215.44 58.38 o 29 1 1 0.54 -3.17 59.01 o 31 1 1 3143.67 3287.52 113.73 o 33 1 1 11768.50 12165.10 194.66 o 35 1 1 26328.43 26402.96 437.24 o 37 1 1 445.56 923.61 123.06 o 39 1 1 1996.97 1946.49 103.25 o 41 1 1 257.75 29.02 216.95 o 43 1 1 21.09 257.49 170.52 o 45 1 1 10.09 -182.32 182.32 o 47 1 1 1.38 -56.75 218.01 o 49 1 1 1112.26 1789.39 260.38 o 51 1 1 1735.42 2287.73 572.27 o -52 2 1 607.32 405.40 507.70 o 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