#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222337.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_2222337_Fobs loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'Kennedy, Alan R.' 'Cordoba, Cristina' _publ_section_title ; 4-Bromo-4'-(dimethylamino)stilbene ; _journal_coeditor_code HG2518 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1475 _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 95.331 _cell_angle_gamma 90.000 _cell_length_a 14.8040 _cell_length_b 6.0962 _cell_length_c 15.2106 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file hg2518Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rodolf5a in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.67 _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 3 0 0 24164.43 25967.81 201.94 o 4 0 0 47381.13 46759.81 265.36 o 5 0 0 1540.24 2136.55 92.76 o 6 0 0 279.74 334.85 44.96 o 7 0 0 12308.65 11318.79 342.50 o 8 0 0 623.54 597.78 90.58 o 9 0 0 2.05 53.70 96.31 o 10 0 0 543.69 700.46 110.28 o 11 0 0 1454.31 1287.36 125.19 o 12 0 0 135.70 137.53 123.09 o 13 0 0 45.75 118.17 129.85 o 15 0 0 557.53 453.93 145.73 o 16 0 0 32.71 106.89 150.88 o 18 0 0 54.27 106.67 176.67 o 1 1 0 124.56 207.83 10.89 o 2 1 0 5064.16 6128.43 47.88 o 3 1 0 3085.23 3355.66 34.06 o 4 1 0 491.64 485.80 16.13 o 5 1 0 733.26 641.74 28.84 o 6 1 0 575.64 496.99 37.61 o 7 1 0 775.03 1004.92 43.33 o 8 1 0 54.47 60.84 43.55 o 9 1 0 555.16 496.81 49.94 o 10 1 0 98.74 193.29 53.35 o 11 1 0 0.01 30.25 81.79 o 12 1 0 415.09 453.51 74.82 o 13 1 0 367.24 462.14 95.57 o 14 1 0 7.95 95.26 97.11 o 15 1 0 45.25 62.03 103.55 o 16 1 0 175.76 292.37 112.66 o 17 1 0 79.79 190.68 117.30 o 18 1 0 0.10 234.86 175.13 o 0 2 0 272.38 476.37 39.53 o 1 2 0 541.24 576.96 27.17 o 2 2 0 336.86 365.77 25.58 o 3 2 0 4839.63 4735.00 55.90 o 4 2 0 71.51 216.89 17.70 o 5 2 0 260.54 732.34 27.55 o 6 2 0 2124.33 2273.87 36.73 o 7 2 0 1316.56 1140.26 36.30 o 8 2 0 60.00 56.38 45.75 o 9 2 0 0.05 36.05 69.11 o 10 2 0 805.22 919.99 68.58 o 11 2 0 56.50 103.30 67.15 o 12 2 0 214.11 185.05 73.22 o 13 2 0 64.80 95.14 99.43 o 14 2 0 52.42 114.22 103.72 o 15 2 0 23.81 182.89 110.00 o 17 2 0 1.40 90.77 172.91 o 1 3 0 3872.41 3746.98 53.91 o 2 3 0 1510.06 1252.23 50.88 o 3 3 0 3012.59 2858.56 71.71 o 4 3 0 273.43 322.24 23.27 o 5 3 0 3016.62 2858.23 41.47 o 6 3 0 1776.59 1688.92 47.98 o 7 3 0 90.90 66.02 39.05 o 8 3 0 678.26 733.04 51.47 o 9 3 0 488.72 585.56 56.64 o 10 3 0 1835.91 1748.94 80.51 o 11 3 0 104.95 132.33 69.65 o 12 3 0 449.30 434.66 76.15 o 13 3 0 261.11 238.24 82.85 o 14 3 0 86.26 42.22 112.36 o 15 3 0 35.56 18.90 119.87 o 16 3 0 87.13 102.67 127.50 o 17 3 0 59.63 179.65 135.88 o 0 4 0 641.01 526.78 52.57 o 1 4 0 695.25 611.46 37.46 o 2 4 0 315.71 314.36 46.68 o 3 4 0 269.82 230.81 34.87 o 4 4 0 379.99 383.72 27.53 o 5 4 0 113.34 150.79 28.58 o 6 4 0 89.10 94.44 34.15 o 7 4 0 275.41 226.24 37.62 o 8 4 0 349.64 327.35 45.33 o 9 4 0 85.98 129.81 48.04 o 10 4 0 12.31 74.69 56.20 o 11 4 0 77.41 85.46 55.93 o 12 4 0 36.96 110.65 78.44 o 13 4 0 0.09 24.26 103.90 o 14 4 0 13.32 133.21 120.69 o 15 4 0 44.81 36.69 130.58 o 16 4 0 5.00 82.35 139.91 o 1 5 0 631.12 663.87 54.13 o 2 5 0 689.60 719.45 69.56 o 3 5 0 3.25 74.42 43.37 o 4 5 0 155.01 193.61 35.34 o 5 5 0 594.96 456.31 42.52 o 6 5 0 103.30 83.72 39.77 o 7 5 0 71.52 81.48 42.88 o 8 5 0 407.38 398.92 48.66 o 9 5 0 87.75 127.25 51.74 o 10 5 0 2.51 57.75 59.51 o 11 5 0 80.98 76.71 81.20 o 12 5 0 74.20 98.43 97.01 o 13 5 0 27.86 43.98 124.04 o 14 5 0 18.71 57.66 203.31 o 0 6 0 1857.39 1550.22 116.80 o 1 6 0 338.19 375.77 80.41 o 2 6 0 19.75 73.97 114.18 o 3 6 0 557.33 495.45 118.50 o 4 6 0 848.17 835.47 124.84 o 5 6 0 313.75 245.14 124.39 o 6 6 0 96.64 289.32 97.95 o 7 6 0 701.46 931.44 86.46 o 8 6 0 239.69 356.34 85.76 o 9 6 0 48.28 88.32 92.04 o 10 6 0 119.17 343.72 98.78 o 11 6 0 353.27 444.86 107.06 o 12 6 0 54.25 66.62 136.37 o 2 7 0 75.18 71.96 91.50 o 3 7 0 102.63 13.80 139.51 o 4 7 0 1.89 16.10 137.50 o 5 7 0 51.59 113.96 109.02 o 6 7 0 36.46 144.08 163.83 o 7 7 0 44.00 212.12 118.15 o 8 7 0 1.44 22.06 125.69 o -18 1 1 14.39 150.82 122.60 o -17 1 1 0.70 29.32 115.14 o -16 1 1 73.24 228.19 128.16 o -15 1 1 204.90 277.01 105.31 o -14 1 1 28.77 -23.93 135.16 o -13 1 1 244.34 320.71 74.83 o -12 1 1 957.02 1015.46 74.53 o -11 1 1 653.19 606.99 59.92 o -10 1 1 99.67 71.33 52.42 o -9 1 1 2169.43 2112.56 56.21 o -8 1 1 1860.82 1577.28 49.66 o -7 1 1 299.73 338.10 41.05 o -6 1 1 2279.17 2142.66 47.13 o -5 1 1 5310.45 5043.79 52.01 o -4 1 1 1964.85 1899.87 20.16 o -3 1 1 2839.46 3605.87 18.45 o -2 1 1 13141.78 13925.04 38.11 o 0 1 1 4751.99 4970.81 45.78 o 1 1 1 4406.22 6050.91 47.75 o 2 1 1 4956.18 4855.80 20.45 o 3 1 1 8419.86 8279.41 78.36 o 4 1 1 254.26 345.62 20.26 o 5 1 1 1531.08 1325.05 35.61 o 6 1 1 2504.53 2181.86 38.22 o 7 1 1 4727.67 4485.99 61.89 o 8 1 1 50.14 54.42 42.90 o 9 1 1 1140.46 960.69 60.96 o 10 1 1 2493.16 2324.20 72.08 o 11 1 1 264.63 264.34 68.45 o 12 1 1 18.70 103.90 107.05 o 13 1 1 935.73 1125.29 99.82 o 14 1 1 225.91 391.33 98.85 o 15 1 1 25.59 81.06 104.69 o 16 1 1 139.00 217.48 112.16 o 17 1 1 172.60 460.09 119.65 o 18 1 1 33.50 86.70 124.88 o -17 2 1 53.80 203.73 174.59 o -16 2 1 2.13 -5.54 158.80 o -15 2 1 100.62 284.96 110.52 o -14 2 1 355.28 396.10 83.73 o -13 2 1 254.14 203.88 77.33 o -12 2 1 4.24 20.05 72.38 o -11 2 1 60.46 22.07 82.37 o -10 2 1 2908.78 2616.58 74.77 o -9 2 1 925.99 760.98 61.13 o -8 2 1 63.30 71.07 67.80 o -7 2 1 2102.53 1852.52 49.57 o -6 2 1 3746.93 3421.07 39.88 o -5 2 1 980.60 987.93 26.74 o -4 2 1 79.20 78.35 18.15 o -3 2 1 13883.15 14229.34 125.79 o -2 2 1 3455.84 3176.25 38.21 o -1 2 1 17.37 129.62 45.78 o 0 2 1 4095.05 4098.00 61.00 o 1 2 1 14483.12 15647.31 50.45 o 2 2 1 1275.79 1157.91 33.40 o 3 2 1 1377.64 1356.53 25.57 o 4 2 1 2421.95 2157.34 25.91 o 5 2 1 6233.25 6285.97 77.36 o 6 2 1 291.89 279.65 28.38 o 7 2 1 791.67 816.57 46.17 o 8 2 1 2227.60 2066.86 54.30 o 9 2 1 344.90 264.86 57.94 o 10 2 1 8.66 24.07 62.19 o 11 2 1 59.12 36.62 131.14 o 12 2 1 604.90 657.68 97.84 o 13 2 1 31.49 48.25 98.11 o 14 2 1 94.78 161.13 103.99 o 15 2 1 62.52 170.58 111.14 o 16 2 1 33.72 251.81 117.82 o 17 2 1 0.21 201.99 175.18 o 18 2 1 22.30 62.98 189.00 o -17 3 1 3.54 22.74 133.64 o -16 3 1 5.46 57.77 123.92 o -14 3 1 42.05 74.55 100.44 o -13 3 1 1.60 103.42 105.28 o -12 3 1 27.58 30.78 76.24 o -11 3 1 77.04 -10.13 85.44 o -10 3 1 265.20 287.64 66.64 o -9 3 1 97.71 125.17 53.75 o -8 3 1 4.95 49.42 48.43 o -7 3 1 120.71 66.62 39.09 o -6 3 1 9.29 16.57 29.34 o -5 3 1 86.91 80.40 23.62 o -4 3 1 56.26 12.88 24.32 o -3 3 1 488.38 631.45 25.67 o -2 3 1 275.77 222.18 38.18 o -1 3 1 0.10 -0.11 35.77 o 0 3 1 0.07 -6.55 19.21 o 1 3 1 13.51 -5.95 27.94 o 2 3 1 14.34 50.36 24.03 o 3 3 1 5.09 16.63 19.08 o 4 3 1 451.39 422.92 24.27 o 5 3 1 266.52 356.20 37.84 o 6 3 1 169.87 104.79 34.24 o 7 3 1 0.30 -3.44 41.36 o 8 3 1 302.72 252.44 36.16 o 9 3 1 19.50 23.80 60.47 o 10 3 1 81.37 133.70 68.56 o 11 3 1 48.31 -10.93 82.15 o 12 3 1 8.64 55.52 132.03 o 13 3 1 52.24 105.21 105.40 o 14 3 1 3.75 28.26 110.75 o 15 3 1 6.73 22.16 120.60 o 16 3 1 0.20 68.92 175.85 o 17 3 1 1.89 33.50 136.15 o -16 4 1 42.88 141.44 137.98 o -15 4 1 42.00 64.55 100.64 o -14 4 1 175.68 267.86 92.44 o -13 4 1 336.89 385.86 88.32 o -12 4 1 5.61 229.71 82.46 o -11 4 1 89.07 163.37 74.93 o -10 4 1 1395.73 1317.22 74.08 o -9 4 1 327.85 349.11 48.18 o -8 4 1 0.67 34.77 39.58 o -7 4 1 1297.98 1194.76 40.78 o -6 4 1 1649.07 1465.96 33.21 o -5 4 1 246.80 292.28 28.31 o -4 4 1 311.69 297.78 31.20 o -3 4 1 3418.60 3072.85 48.31 o -2 4 1 1358.89 1244.36 52.10 o -1 4 1 91.09 177.92 44.96 o 0 4 1 2594.88 2344.18 124.47 o 1 4 1 2101.60 2005.43 48.96 o 2 4 1 1669.25 1504.40 68.59 o 3 4 1 445.16 485.37 38.42 o 4 4 1 2082.10 1904.42 65.42 o 5 4 1 1831.67 1409.36 76.18 o 6 4 1 296.69 302.16 41.89 o 7 4 1 567.24 526.68 52.07 o 8 4 1 1556.21 1481.91 51.42 o 9 4 1 489.36 501.38 50.15 o 10 4 1 0.61 82.58 51.87 o 11 4 1 313.63 326.91 57.74 o 12 4 1 317.79 379.66 79.74 o 13 4 1 69.98 157.96 87.57 o 14 4 1 23.85 174.58 123.08 o 15 4 1 116.65 202.40 133.31 o 16 4 1 4.19 27.44 141.70 o -14 5 1 5.35 72.54 133.80 o -13 5 1 285.25 360.94 117.13 o -12 5 1 153.72 219.67 87.12 o -11 5 1 206.88 227.56 73.80 o -10 5 1 5.11 49.06 66.96 o -9 5 1 716.91 684.15 65.10 o -8 5 1 377.24 426.66 43.50 o -7 5 1 192.80 158.60 38.08 o -6 5 1 72.21 117.50 30.53 o -5 5 1 1499.39 1330.46 41.01 o -4 5 1 632.97 557.75 46.22 o -3 5 1 42.55 109.00 47.16 o -2 5 1 1389.61 1300.53 67.61 o -1 5 1 687.45 492.52 45.40 o 0 5 1 571.21 700.29 63.62 o 1 5 1 77.72 152.09 47.89 o 2 5 1 3280.77 3092.14 129.27 o 3 5 1 738.33 597.84 32.99 o 4 5 1 124.45 98.59 31.88 o 5 5 1 126.65 180.55 44.81 o 6 5 1 1141.12 1081.86 52.20 o 7 5 1 567.00 530.71 46.22 o 8 5 1 49.14 114.62 47.89 o 9 5 1 264.59 283.64 62.38 o 10 5 1 305.99 361.44 67.17 o 11 5 1 155.88 144.24 70.70 o 12 5 1 2.22 102.10 86.50 o 13 5 1 101.74 137.83 126.06 o 14 5 1 38.64 274.87 203.62 o -11 6 1 8.39 -5.08 126.16 o -10 6 1 24.70 103.92 125.67 o -9 6 1 0.44 108.28 90.73 o -8 6 1 3.35 50.70 83.26 o -7 6 1 16.32 96.39 79.44 o -6 6 1 0.82 108.26 75.43 o -5 6 1 66.47 112.37 65.71 o -4 6 1 19.94 39.99 86.83 o -3 6 1 52.73 6.44 111.96 o -2 6 1 233.80 118.69 107.94 o -1 6 1 167.80 55.09 104.24 o 0 6 1 19.71 8.54 74.20 o 1 6 1 43.80 -3.18 73.67 o 3 6 1 17.53 1.89 116.57 o 4 6 1 78.73 47.40 122.20 o 5 6 1 139.31 168.93 125.95 o 6 6 1 1.95 95.87 97.17 o 7 6 1 0.70 71.72 81.37 o 8 6 1 7.33 113.15 86.48 o 9 6 1 32.44 61.44 89.67 o 10 6 1 46.37 71.31 97.36 o 11 6 1 5.59 46.08 131.78 o -8 7 1 133.06 177.54 98.76 o -7 7 1 1.68 201.72 118.44 o -6 7 1 6.13 180.97 110.79 o -5 7 1 247.37 358.51 109.40 o -4 7 1 172.44 327.76 103.70 o -3 7 1 7.59 115.54 133.00 o -2 7 1 248.12 155.11 91.78 o -1 7 1 357.02 398.70 93.26 o 0 7 1 121.24 145.23 91.65 o 1 7 1 67.84 82.11 91.38 o 2 7 1 272.58 260.89 93.21 o 3 7 1 264.31 231.07 142.11 o 4 7 1 0.69 78.20 145.55 o 5 7 1 185.18 345.12 147.46 o 6 7 1 150.23 261.43 115.35 o 7 7 1 88.71 197.22 97.72 o 8 7 1 51.62 177.94 102.21 o -18 0 2 0.30 201.25 175.35 o -17 0 2 63.60 492.19 167.23 o -16 0 2 225.85 483.73 159.08 o -14 0 2 33.08 3.46 135.30 o -13 0 2 857.75 1206.08 138.02 o -12 0 2 502.31 481.89 87.03 o -11 0 2 210.86 256.55 78.70 o -10 0 2 1352.70 1323.77 79.91 o -9 0 2 3251.81 3119.24 117.92 o -8 0 2 2013.90 1687.97 68.10 o -7 0 2 3027.74 3543.82 71.11 o -6 0 2 2018.38 1753.81 46.59 o -5 0 2 6276.74 5825.56 130.00 o -4 0 2 10490.92 10996.20 99.58 o -3 0 2 265.44 287.42 16.56 o -2 0 2 11283.75 13239.75 46.99 o -1 0 2 3011.31 3665.72 39.57 o 0 0 2 12.64 40.56 14.09 o 1 0 2 75.12 109.78 12.05 o 2 0 2 3504.01 4822.06 66.64 o 3 0 2 2843.80 3497.80 48.12 o 4 0 2 5758.27 5922.77 64.44 o 5 0 2 13538.17 12193.48 176.59 o 6 0 2 489.41 295.52 39.26 o 7 0 2 41.93 41.47 41.71 o 8 0 2 3881.69 3274.90 109.71 o 9 0 2 4509.63 4227.70 124.16 o 10 0 2 414.77 629.56 109.64 o 11 0 2 259.28 372.81 117.23 o 12 0 2 1136.73 1202.80 134.47 o 13 0 2 1137.67 1085.50 143.04 o 15 0 2 68.82 134.43 149.05 o 16 0 2 177.86 247.27 158.17 o 17 0 2 36.90 133.07 165.03 o 18 0 2 1.48 98.77 176.02 o -18 1 2 2.03 64.27 172.56 o -17 1 2 0.79 34.22 162.73 o -16 1 2 19.55 101.21 108.35 o -15 1 2 98.32 185.57 104.65 o -14 1 2 12.26 58.87 77.92 o -13 1 2 101.26 122.95 73.23 o -12 1 2 422.09 470.44 71.49 o -11 1 2 539.49 565.81 59.72 o -10 1 2 125.54 177.80 53.47 o -9 1 2 432.97 518.66 43.82 o -8 1 2 1906.72 1716.21 40.08 o -7 1 2 4698.44 4571.11 70.95 o -6 1 2 1082.29 920.40 34.18 o -5 1 2 1248.92 1409.12 33.59 o -4 1 2 7239.10 7367.98 49.30 o -3 1 2 9374.83 10227.90 27.98 o -2 1 2 2313.78 3209.86 31.16 o 0 1 2 15214.21 24721.18 235.00 o 1 1 2 2676.17 6413.64 85.01 o 2 1 2 150.55 260.57 18.72 o 3 1 2 1549.32 2096.52 30.92 o 4 1 2 1722.70 1766.76 26.21 o 5 1 2 440.72 497.90 30.34 o 6 1 2 1506.99 1883.33 42.17 o 7 1 2 1449.24 1482.21 56.25 o 8 1 2 579.69 669.33 52.84 o 9 1 2 64.56 117.05 56.12 o 10 1 2 849.68 754.27 65.04 o 11 1 2 300.24 288.91 68.62 o 12 1 2 190.46 169.62 71.91 o 13 1 2 15.72 77.55 74.72 o 14 1 2 40.90 121.84 100.29 o 15 1 2 71.91 155.23 104.42 o 16 1 2 54.82 214.29 112.65 o 17 1 2 0.24 147.55 119.02 o 18 1 2 0.88 85.13 178.30 o -18 2 2 0.60 -0.90 183.47 o -17 2 2 61.79 82.71 172.56 o -16 2 2 30.87 58.51 149.33 o -15 2 2 6.15 79.94 101.92 o -14 2 2 32.13 126.63 106.42 o -13 2 2 285.77 240.72 77.58 o -12 2 2 3.04 28.22 72.91 o -11 2 2 126.70 53.81 69.31 o -10 2 2 374.55 321.73 96.02 o -9 2 2 172.77 125.21 49.55 o -8 2 2 13.75 22.31 48.21 o -7 2 2 13.06 23.25 39.07 o -6 2 2 765.59 704.49 35.11 o -5 2 2 348.60 326.73 21.62 o -4 2 2 6.57 38.11 22.80 o -3 2 2 693.59 681.56 21.33 o -2 2 2 2864.85 2543.52 26.44 o -1 2 2 2305.21 2506.31 85.86 o 0 2 2 741.45 788.40 55.02 o 1 2 2 2616.43 2683.50 30.08 o 2 2 2 3356.68 3286.93 44.77 o 3 2 2 841.72 910.77 34.49 o 4 2 2 1728.56 1876.11 30.30 o 5 2 2 1436.31 1195.18 34.28 o 6 2 2 1218.14 1243.99 55.28 o 7 2 2 208.17 189.96 44.05 o 8 2 2 402.35 360.17 63.21 o 9 2 2 106.56 25.48 61.64 o 10 2 2 241.81 288.35 81.82 o 11 2 2 618.21 556.48 92.25 o 13 2 2 2.24 109.27 98.82 o 14 2 2 26.51 71.65 148.26 o 15 2 2 98.79 127.73 111.86 o 16 2 2 6.78 145.91 139.72 o 17 2 2 1.10 78.46 175.29 o -17 3 2 0.39 231.72 133.77 o -16 3 2 42.52 41.18 96.72 o -15 3 2 167.62 296.28 93.52 o -14 3 2 144.90 176.51 86.14 o -13 3 2 10.87 -0.82 155.75 o -12 3 2 1152.78 1045.58 81.12 o -11 3 2 266.61 280.60 71.57 o -10 3 2 303.52 463.69 57.87 o -9 3 2 73.80 89.01 51.60 o -8 3 2 2150.48 1987.89 69.11 o -7 3 2 2059.54 1910.61 53.51 o -6 3 2 120.99 183.15 31.40 o -5 3 2 3394.40 3293.18 55.31 o -4 3 2 1812.96 1607.24 32.19 o -3 3 2 2948.63 2719.55 71.23 o -2 3 2 195.71 284.55 29.17 o -1 3 2 7125.18 7095.12 90.62 o 0 3 2 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