#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215431.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_2215431_Fobs loop_ _publ_author_name 'Dufresne, St\'ephane' 'Gaultois, Michael' 'Skene, W. G.' _publ_section_title ; Bis(triethylammonium) 4,4'-diamino-trans-stilbene-2,2'-disulfonate ; _journal_coeditor_code CV2287 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3926 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.330 _cell_angle_beta 103.243 _cell_angle_gamma 106.142 _cell_length_a 8.5117 _cell_length_b 8.5273 _cell_length_c 12.0711 _exptl_crystal_F_000 306.00 _reflns_d_resolution_high 0.8105 _[local]_cod_data_source_file cv2287Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sken18 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.05 _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' 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 1 0 0 3929.23 4294.85 120.42 o 2 0 0 9.89 19.86 0.96 o 3 0 0 23.49 39.04 0.78 o 4 0 0 329.20 436.12 16.90 o 5 0 0 136.71 142.62 6.16 o 6 0 0 95.35 78.28 6.32 o 7 0 0 10.19 8.89 0.55 o 8 0 0 0.70 1.87 0.35 o 9 0 0 54.68 54.70 1.35 o -9 1 0 19.25 18.96 0.64 o -8 1 0 41.50 50.57 1.04 o -7 1 0 168.96 187.97 6.36 o -6 1 0 90.95 96.18 2.77 o -5 1 0 17.69 12.61 0.49 o -4 1 0 137.33 145.13 3.11 o -3 1 0 1823.83 1837.63 38.73 o -2 1 0 3102.16 3109.76 54.88 o -1 1 0 648.17 702.17 12.14 o 0 1 0 37.29 70.09 2.32 o 1 1 0 4958.20 4070.06 81.38 o 2 1 0 270.59 209.03 6.63 o 3 1 0 6.36 4.57 0.22 o 4 1 0 87.58 106.85 3.92 o 5 1 0 3.33 5.47 0.75 o 6 1 0 95.05 105.15 1.85 o 7 1 0 140.55 141.72 3.22 o 8 1 0 24.07 27.12 0.94 o 9 1 0 0.17 0.19 0.26 o -9 2 0 20.11 21.72 2.37 o -8 2 0 0.03 0.00 0.36 o -7 2 0 37.07 39.48 1.57 o -6 2 0 241.43 227.57 9.13 o -5 2 0 32.40 31.47 0.68 o -4 2 0 2.61 5.17 0.37 o -3 2 0 1438.64 1654.50 21.30 o -2 2 0 3252.41 2587.74 77.64 o -1 2 0 3126.15 3174.28 34.97 o 0 2 0 3077.91 3196.22 87.86 o 1 2 0 1030.69 1012.40 28.31 o 2 2 0 709.18 682.94 11.32 o 3 2 0 457.32 503.99 13.80 o 4 2 0 173.06 172.57 9.58 o 5 2 0 569.13 542.23 80.24 o 6 2 0 61.18 55.34 1.61 o 7 2 0 161.64 156.12 2.67 o 8 2 0 18.16 15.72 0.66 o -10 3 0 18.11 15.07 0.50 o -9 3 0 28.61 33.46 1.00 o -8 3 0 2.64 3.88 0.60 o -7 3 0 409.69 469.18 18.47 o -6 3 0 34.64 23.42 0.81 o -5 3 0 114.95 116.51 2.39 o -4 3 0 1333.91 1530.77 22.89 o -3 3 0 347.89 369.83 3.41 o -2 3 0 361.30 440.58 13.52 o -1 3 0 1164.54 1275.30 20.66 o 0 3 0 14.36 7.22 0.32 o 1 3 0 16.19 26.85 0.77 o 2 3 0 28.18 15.04 2.72 o 3 3 0 24.30 19.34 2.10 o 4 3 0 412.32 375.85 38.30 o 5 3 0 223.28 249.29 3.77 o 6 3 0 145.78 143.84 10.56 o 7 3 0 73.45 67.13 1.47 o 8 3 0 12.87 10.59 0.45 o -10 4 0 32.89 26.41 1.47 o -9 4 0 11.74 10.72 1.69 o -8 4 0 72.75 71.07 5.25 o -7 4 0 48.78 48.27 1.44 o -6 4 0 274.98 271.60 2.90 o -5 4 0 60.18 59.44 1.81 o -4 4 0 101.32 102.20 15.48 o -3 4 0 2858.80 3156.29 25.89 o -2 4 0 14.91 14.49 2.19 o -1 4 0 77.07 92.27 3.67 o 0 4 0 68.72 67.39 8.95 o 1 4 0 1004.84 1187.60 34.05 o 2 4 0 468.25 453.11 33.90 o 3 4 0 381.88 361.36 18.29 o 4 4 0 167.99 164.72 5.38 o 5 4 0 28.37 30.08 0.97 o 6 4 0 13.75 16.72 0.86 o 7 4 0 56.20 57.47 1.31 o -10 5 0 49.65 47.36 3.27 o -9 5 0 6.89 6.24 0.54 o -8 5 0 10.25 8.30 0.51 o -7 5 0 55.48 54.06 1.43 o -6 5 0 299.45 303.93 2.73 o -5 5 0 549.44 534.16 16.71 o -4 5 0 491.87 562.75 8.25 o -3 5 0 28.29 32.02 5.90 o -2 5 0 145.09 155.39 4.69 o -1 5 0 14.60 15.77 3.73 o 0 5 0 85.92 82.91 3.21 o 1 5 0 83.58 76.95 5.63 o 2 5 0 0.67 1.44 0.34 o 3 5 0 106.96 109.21 2.92 o 4 5 0 74.82 83.87 3.09 o 5 5 0 2.44 2.66 0.37 o 6 5 0 8.36 8.50 0.64 o -9 6 0 172.25 168.05 2.41 o -8 6 0 324.04 318.20 6.09 o -7 6 0 81.63 76.58 3.02 o -6 6 0 0.25 -0.17 0.30 o -5 6 0 41.44 52.81 1.65 o -4 6 0 26.63 26.65 1.28 o -3 6 0 354.89 366.75 5.99 o -2 6 0 0.27 0.96 0.96 o -1 6 0 90.67 98.39 6.80 o 0 6 0 0.61 0.23 0.39 o 1 6 0 355.34 442.24 26.66 o 2 6 0 127.69 146.65 3.68 o 3 6 0 25.02 24.40 1.56 o 4 6 0 132.99 148.91 1.83 o 5 6 0 9.59 9.24 0.48 o -9 7 0 0.32 0.22 0.20 o -8 7 0 47.70 45.17 0.90 o -7 7 0 122.50 127.88 3.95 o -6 7 0 363.43 384.23 10.67 o -5 7 0 69.48 77.70 3.06 o -4 7 0 0.11 0.41 0.39 o 0 7 0 15.22 13.74 0.90 o 1 7 0 12.59 8.56 0.71 o 2 7 0 34.23 34.39 4.06 o 3 7 0 69.08 79.05 3.11 o 4 7 0 37.63 37.89 1.28 o -8 8 0 21.97 21.97 0.68 o -7 8 0 21.52 25.12 0.85 o -6 8 0 10.63 14.54 0.76 o -5 8 0 62.51 78.31 3.11 o -4 8 0 72.82 55.16 2.18 o 0 8 0 92.94 100.96 5.03 o 1 8 0 45.04 54.16 1.66 o 2 8 0 7.75 7.73 0.67 o 3 8 0 5.48 4.47 0.51 o -7 9 0 2.16 4.68 0.52 o -6 9 0 2.09 3.25 0.55 o -5 9 0 25.94 27.18 1.47 o 0 9 0 2.52 3.13 0.58 o 1 9 0 6.36 5.88 0.64 o -1 -9 1 16.19 15.54 0.90 o 5 -9 1 85.97 116.31 4.23 o 6 -9 1 0.15 0.09 0.41 o 7 -9 1 13.65 11.38 0.65 o -3 -8 1 17.61 17.14 0.96 o -2 -8 1 8.92 9.17 0.69 o -1 -8 1 4.73 2.17 0.58 o 0 -8 1 2.73 1.66 0.64 o 4 -8 1 20.86 2.83 0.63 o 5 -8 1 8.04 6.63 0.68 o 6 -8 1 140.13 150.85 2.43 o 7 -8 1 91.87 90.62 1.22 o 8 -8 1 56.58 60.15 1.06 o -4 -7 1 107.37 116.53 3.69 o -3 -7 1 0.01 0.31 0.26 o -2 -7 1 15.58 14.52 0.71 o -1 -7 1 73.93 88.53 3.75 o 0 -7 1 38.03 30.84 1.47 o 4 -7 1 35.23 26.83 1.15 o 5 -7 1 34.86 33.32 0.92 o 6 -7 1 62.96 73.89 1.26 o 7 -7 1 123.26 131.03 3.92 o 8 -7 1 198.92 207.34 4.29 o 9 -7 1 237.72 212.89 5.95 o -5 -6 1 6.24 6.57 0.44 o -4 -6 1 9.78 8.79 0.58 o -3 -6 1 2.51 4.45 0.46 o -2 -6 1 0.16 -0.10 0.28 o -1 -6 1 73.66 84.05 2.37 o 0 -6 1 159.91 169.82 13.56 o 1 -6 1 161.04 118.67 3.79 o 3 -6 1 310.46 332.48 3.79 o 4 -6 1 179.09 177.88 8.73 o 5 -6 1 302.72 328.75 5.54 o 6 -6 1 303.84 299.33 2.87 o 7 -6 1 176.02 172.27 2.24 o 8 -6 1 7.32 6.12 0.43 o 9 -6 1 7.79 6.20 0.49 o -6 -5 1 7.43 8.92 0.57 o -5 -5 1 1.15 2.42 0.41 o -4 -5 1 0.34 0.31 0.31 o -3 -5 1 41.01 42.46 1.23 o -2 -5 1 57.33 53.74 2.75 o -1 -5 1 287.81 268.77 13.61 o 0 -5 1 0.02 0.72 0.23 o 1 -5 1 0.85 2.30 0.63 o 2 -5 1 121.07 124.73 2.02 o 3 -5 1 84.04 87.34 1.13 o 4 -5 1 38.89 50.28 3.50 o 5 -5 1 236.99 272.66 15.42 o 6 -5 1 814.49 801.97 10.06 o 7 -5 1 1.15 0.99 0.31 o 8 -5 1 75.03 68.30 1.08 o 9 -5 1 0.56 1.41 0.29 o -7 -4 1 33.67 31.47 1.79 o -6 -4 1 39.90 41.17 1.44 o -5 -4 1 31.06 31.42 1.00 o -4 -4 1 253.95 266.22 12.09 o -3 -4 1 13.51 11.76 0.92 o -2 -4 1 10.87 11.60 0.81 o -1 -4 1 7.08 6.25 1.48 o 0 -4 1 9.68 5.25 0.84 o 1 -4 1 71.53 75.61 1.44 o 2 -4 1 247.94 319.88 20.71 o 3 -4 1 432.41 412.72 59.52 o 4 -4 1 227.11 221.49 19.56 o 5 -4 1 247.21 264.73 8.60 o 6 -4 1 2.73 2.25 0.45 o 7 -4 1 218.80 226.05 9.80 o 8 -4 1 74.52 65.23 1.95 o 9 -4 1 37.40 33.78 2.27 o 10 -4 1 14.28 10.87 0.58 o -8 -3 1 13.99 16.04 1.82 o -7 -3 1 83.68 88.59 3.37 o -6 -3 1 3.94 3.45 0.54 o -5 -3 1 0.41 1.11 0.73 o -4 -3 1 38.40 29.97 3.53 o -3 -3 1 587.38 609.73 48.35 o -2 -3 1 350.44 353.19 8.05 o -1 -3 1 188.62 176.27 7.73 o 0 -3 1 49.24 56.58 2.21 o 1 -3 1 394.54 491.08 9.01 o 2 -3 1 443.63 476.65 23.69 o 3 -3 1 54.34 99.39 2.67 o 4 -3 1 138.68 124.89 14.20 o 5 -3 1 149.88 165.35 4.44 o 6 -3 1 762.97 744.22 31.39 o 7 -3 1 105.35 114.14 3.56 o 8 -3 1 20.10 15.13 2.37 o 9 -3 1 36.62 29.92 0.86 o -8 -2 1 0.60 0.78 0.31 o -7 -2 1 109.63 108.34 1.99 o -6 -2 1 117.36 119.32 2.28 o -5 -2 1 7.08 4.31 0.48 o -4 -2 1 656.18 710.15 17.13 o -3 -2 1 79.50 94.85 1.64 o -2 -2 1 232.65 238.15 8.60 o -1 -2 1 1615.92 1659.30 47.30 o 0 -2 1 3096.35 3025.72 72.99 o 1 -2 1 91.51 102.01 4.38 o 2 -2 1 795.11 892.00 17.84 o 3 -2 1 352.81 306.35 23.96 o 4 -2 1 123.30 128.98 1.95 o 5 -2 1 4.80 4.87 0.79 o 6 -2 1 32.86 30.71 1.18 o 7 -2 1 238.95 238.14 11.45 o 8 -2 1 51.91 48.09 1.04 o 9 -2 1 1.51 1.34 0.26 o -9 -1 1 35.69 41.21 2.14 o -8 -1 1 2.35 2.56 0.41 o -7 -1 1 0.30 0.45 0.51 o -6 -1 1 7.60 7.54 0.75 o -5 -1 1 91.67 86.91 2.77 o -4 -1 1 74.70 63.16 2.02 o -3 -1 1 447.28 473.63 18.94 o -2 -1 1 133.41 151.82 4.82 o -1 -1 1 99.36 60.20 2.68 o 0 -1 1 4000.60 4051.75 175.87 o 1 -1 1 104.59 111.40 2.42 o 2 -1 1 769.61 817.88 20.70 o 3 -1 1 1.70 6.20 3.30 o 4 -1 1 222.85 259.76 4.69 o 5 -1 1 12.95 11.31 0.53 o 6 -1 1 4.16 3.19 0.48 o 7 -1 1 86.28 87.83 1.44 o 8 -1 1 39.04 39.07 1.08 o 9 -1 1 76.58 77.27 3.11 o -9 0 1 6.34 5.15 0.36 o -8 0 1 22.83 19.55 0.63 o -7 0 1 420.42 435.00 2.92 o -6 0 1 10.50 10.03 0.89 o -5 0 1 3.45 5.35 1.24 o -4 0 1 1.85 3.09 0.32 o -3 0 1 200.60 227.44 5.95 o -2 0 1 1525.04 1324.35 42.83 o -1 0 1 535.03 460.90 14.24 o 0 0 1 374.11 344.68 4.51 o 1 0 1 323.94 394.24 8.25 o 2 0 1 164.01 181.72 3.41 o 3 0 1 7.48 3.42 0.15 o 4 0 1 12.79 17.78 0.47 o 5 0 1 35.90 29.84 1.69 o 6 0 1 88.09 86.89 1.72 o 7 0 1 49.77 48.43 1.28 o 8 0 1 12.33 10.89 0.67 o 9 0 1 3.77 2.83 0.29 o -9 1 1 27.58 22.92 0.65 o -8 1 1 44.64 38.86 1.05 o -7 1 1 22.98 25.16 1.00 o -6 1 1 126.24 114.29 3.50 o -5 1 1 169.00 172.18 4.31 o -4 1 1 127.81 123.76 4.63 o -3 1 1 271.20 360.39 9.22 o -2 1 1 845.16 906.93 13.56 o -1 1 1 1294.88 1320.50 19.43 o 0 1 1 522.75 611.37 20.80 o 1 1 1 478.72 426.61 17.88 o 2 1 1 53.02 52.91 2.48 o 3 1 1 565.10 610.82 15.07 o 4 1 1 74.23 64.19 15.31 o 5 1 1 5.71 4.72 0.80 o 6 1 1 0.07 0.10 0.34 o 7 1 1 195.15 197.61 3.24 o 8 1 1 18.28 18.03 0.58 o -10 2 1 13.01 11.85 1.60 o -9 2 1 30.42 27.04 0.88 o -8 2 1 0.52 1.36 0.52 o -7 2 1 942.63 1082.91 13.99 o -6 2 1 6.12 5.12 0.42 o -5 2 1 120.76 133.09 6.07 o -4 2 1 111.22 124.15 3.37 o -3 2 1 150.86 216.79 3.06 o -2 2 1 111.83 121.99 2.86 o -1 2 1 1805.69 1745.44 36.76 o 0 2 1 1197.32 1277.85 34.61 o 1 2 1 202.96 198.58 9.43 o 2 2 1 28.29 26.10 5.20 o 3 2 1 12.13 13.89 0.47 o 4 2 1 307.79 297.46 19.10 o 5 2 1 238.02 230.34 2.56 o 6 2 1 189.81 184.44 2.50 o 7 2 1 41.22 35.59 0.87 o 8 2 1 8.83 7.11 0.46 o -10 3 1 56.99 54.18 1.99 o -9 3 1 77.82 64.19 2.27 o -8 3 1 1.91 0.56 0.34 o -7 3 1 133.05 151.33 7.61 o -6 3 1 358.93 359.61 3.00 o -5 3 1 87.60 94.22 2.05 o -4 3 1 141.70 157.92 5.39 o -3 3 1 1493.46 1681.75 37.25 o -2 3 1 140.66 166.84 3.06 o -1 3 1 57.31 68.71 1.60 o 0 3 1 1.19 0.92 0.22 o 1 3 1 50.36 49.25 1.59 o 2 3 1 81.17 68.69 1.61 o 3 3 1 263.66 315.41 12.83 o 4 3 1 6.24 5.24 0.70 o 5 3 1 0.28 0.82 0.43 o 6 3 1 0.24 0.21 0.29 o 7 3 1 56.72 55.08 1.20 o -10 4 1 76.88 66.56 1.89 o -9 4 1 26.61 21.90 0.90 o -8 4 1 13.45 10.67 0.79 o -7 4 1 22.34 19.34 0.72 o -6 4 1 165.06 176.98 5.42 o -5 4 1 362.66 438.51 2.96 o -4 4 1 165.06 196.77 8.06 o -3 4 1 1.01 12.70 4.06 o -2 4 1 3.94 9.14 0.27 o -1 4 1 26.84 30.58 4.99 o 0 4 1 87.36 98.52 5.69 o 1 4 1 137.95 129.37 2.79 o 2 4 1 64.56 75.92 2.54 o 3 4 1 126.66 135.36 2.02 o 4 4 1 95.29 83.02 1.40 o 5 4 1 60.10 56.41 1.19 o 6 4 1 6.90 7.07 0.58 o 7 4 1 3.83 4.81 0.35 o -10 5 1 5.28 4.75 0.70 o -9 5 1 48.42 48.49 3.94 o -8 5 1 294.02 301.64 9.36 o -7 5 1 299.39 287.46 7.91 o -6 5 1 172.33 173.66 4.09 o -5 5 1 1.22 1.42 0.42 o -4 5 1 19.81 30.33 0.78 o -3 5 1 3.53 3.07 0.34 o -2 5 1 50.64 39.13 9.79 o -1 5 1 0.76 0.68 0.24 o 0 5 1 202.16 153.38 40.23 o 1 5 1 147.52 166.97 11.70 o 2 5 1 115.28 118.98 6.13 o 3 5 1 6.34 5.19 0.46 o 4 5 1 281.40 318.75 4.97 o 5 5 1 7.23 6.82 0.48 o 6 5 1 10.63 11.64 0.55 o -9 6 1 4.92 5.65 0.45 o -8 6 1 33.50 34.33 0.87 o -7 6 1 69.50 78.29 3.25 o -6 6 1 458.90 464.15 5.32 o -5 6 1 169.33 167.74 3.90 o -4 6 1 14.61 12.19 1.31 o -3 6 1 14.87 11.73 0.61 o -2 6 1 75.25 47.24 1.26 o -1 6 1 0.50 0.37 0.37 o 0 6 1 1.09 1.31 0.47 o 1 6 1 26.28 27.43 1.18 o 2 6 1 68.05 64.14 1.60 o 3 6 1 141.87 134.53 3.50 o 4 6 1 36.58 40.22 1.88 o 5 6 1 17.62 17.30 0.66 o -9 7 1 277.21 302.02 7.49 o -8 7 1 145.08 153.89 2.11 o -7 7 1 32.26 32.47 1.03 o -6 7 1 4.28 3.72 0.48 o -5 7 1 38.17 35.00 1.06 o -4 7 1 39.28 42.85 2.72 o -3 7 1 29.13 25.90 1.60 o -2 7 1 1.30 4.35 0.89 o -1 7 1 8.94 8.27 0.68 o 0 7 1 22.24 18.95 1.66 o 1 7 1 67.32 62.15 1.63 o 2 7 1 2.22 2.13 0.41 o 3 7 1 6.71 5.19 0.51 o 4 7 1 86.98 90.26 1.80 o -8 8 1 192.67 201.62 2.29 o -7 8 1 9.98 11.28 0.64 o -6 8 1 37.87 39.60 1.08 o -5 8 1 6.09 4.60 0.53 o -4 8 1 0.73 1.89 0.50 o -1 8 1 50.10 43.29 1.26 o 0 8 1 5.64 4.17 0.64 o 1 8 1 6.65 5.87 0.54 o 2 8 1 0.76 0.55 0.27 o -7 9 1 93.64 98.03 2.31 o -6 9 1 49.21 58.21 1.99 o -5 9 1 79.22 93.40 2.56 o 0 9 1 22.98 19.32 0.90 o -2 -9 2 48.55 42.09 1.22 o -1 -9 2 2.50 2.68 0.58 o 5 -9 2 0.20 0.14 0.43 o 6 -9 2 17.03 17.13 0.81 o 7 -9 2 16.75 16.74 0.72 o -3 -8 2 1.23 1.79 0.67 o -2 -8 2 40.07 47.68 1.54 o -1 -8 2 106.14 109.30 2.69 o 0 -8 2 3.94 3.07 0.70 o 4 -8 2 96.47 84.85 56.61 o 5 -8 2 143.38 164.29 2.06 o 6 -8 2 2.97 4.84 0.48 o 7 -8 2 24.82 22.23 0.94 o 8 -8 2 61.41 58.41 0.99 o -5 -7 2 16.85 17.81 0.83 o -4 -7 2 26.39 29.30 0.82 o -3 -7 2 31.37 33.48 0.96 o -2 -7 2 0.33 0.23 0.37 o -1 -7 2 342.63 366.17 3.60 o 0 -7 2 103.14 94.52 2.57 o 3 -7 2 8.40 12.53 1.47 o 4 -7 2 24.47 25.23 0.93 o 5 -7 2 169.93 193.00 4.71 o 6 -7 2 53.54 56.32 1.10 o 7 -7 2 78.64 82.29 2.59 o 8 -7 2 15.42 13.61 0.50 o 9 -7 2 13.75 12.53 0.50 o -6 -6 2 21.64 21.92 0.69 o -5 -6 2 0.35 0.26 0.24 o -4 -6 2 44.11 43.47 1.05 o -3 -6 2 91.48 100.41 1.79 o -2 -6 2 78.79 85.45 2.05 o -1 -6 2 221.07 162.73 21.00 o 0 -6 2 1.69 1.13 0.45 o 1 -6 2 15.53 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