#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:30:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180786 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011715.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_2011715_Fobs loop_ _publ_author_name 'Lawrentz, Ulf' 'Grahn, Walter' 'Dix, Ina' 'Jones, Peter G.' _publ_section_title ; 2,4-Bis{[6-(2,2-dimethylpropyl)-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}cyclobutenediylium-1,3-diolate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 126 _journal_page_last 128 _journal_volume 57 _journal_year 2001 _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 100.129 _cell_angle_gamma 90.000 _cell_length_a 12.4285 _cell_length_b 14.4182 _cell_length_c 17.8511 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file gg1026IVsup2.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' npbtqs in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.60 _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 37.52 28.88 10.56 o 4 0 0 307.61 203.48 24.30 o 6 0 0 1530.77 1711.23 76.29 o 8 0 0 150.13 140.03 18.14 o 10 0 0 182.76 86.09 60.29 o 12 0 0 421.67 444.59 67.39 o 14 0 0 765.20 752.63 76.77 o 1 1 0 12890.23 12967.77 231.67 o 3 1 0 5509.82 5413.31 78.40 o 4 1 0 184.05 185.84 18.03 o 5 1 0 3749.05 3771.75 141.96 o 6 1 0 3279.53 3089.18 66.14 o 7 1 0 178.64 156.27 23.44 o 8 1 0 30.55 45.31 24.54 o 9 1 0 682.08 761.89 33.48 o 10 1 0 356.25 340.83 44.12 o 11 1 0 1482.64 1519.94 55.83 o 12 1 0 420.92 478.00 51.77 o 13 1 0 0.07 7.19 44.00 o 14 1 0 381.78 403.08 55.20 o 15 1 0 613.44 684.46 58.85 o 0 2 0 54.35 39.29 6.76 o 1 2 0 23000.45 22598.79 352.34 o 2 2 0 35397.88 36627.94 651.60 o 3 2 0 22780.44 22502.10 218.57 o 4 2 0 6868.74 6628.56 84.78 o 5 2 0 3206.06 3004.46 64.55 o 6 2 0 31.17 32.67 22.90 o 7 2 0 86.42 99.77 24.97 o 8 2 0 1.14 -6.62 29.08 o 9 2 0 1.94 -2.97 30.72 o 10 2 0 684.75 733.51 49.04 o 11 2 0 547.31 536.08 45.96 o 12 2 0 522.74 618.71 48.69 o 13 2 0 333.36 378.90 49.24 o 14 2 0 196.27 152.24 49.07 o 15 2 0 335.35 327.67 60.39 o 1 3 0 4540.21 4415.01 57.23 o 2 3 0 3442.13 3153.32 123.55 o 3 3 0 76173.53 78122.21 2206.58 o 4 3 0 14716.47 14636.31 192.17 o 5 3 0 50.34 7.45 17.70 o 6 3 0 370.12 332.53 25.27 o 7 3 0 351.95 282.73 26.81 o 8 3 0 105.63 143.11 31.13 o 9 3 0 3329.85 3215.97 75.07 o 10 3 0 39.96 14.37 42.06 o 11 3 0 488.86 430.18 45.27 o 12 3 0 163.20 124.07 48.14 o 13 3 0 19.02 36.55 45.11 o 14 3 0 3.79 -19.69 50.40 o 15 3 0 2.72 -26.84 54.33 o 0 4 0 5501.12 5502.64 160.23 o 1 4 0 49.53 44.77 15.31 o 2 4 0 1110.18 1048.66 18.37 o 3 4 0 213.14 203.69 17.37 o 4 4 0 985.01 928.50 22.41 o 5 4 0 187.35 159.89 22.94 o 6 4 0 785.05 777.95 23.48 o 7 4 0 151.27 166.04 26.63 o 8 4 0 2001.60 1977.45 46.54 o 9 4 0 152.37 122.36 35.19 o 10 4 0 728.50 722.27 43.91 o 11 4 0 246.71 244.60 44.85 o 12 4 0 0.58 21.00 43.64 o 13 4 0 7.59 -47.59 47.59 o 14 4 0 217.85 190.82 53.86 o 1 5 0 7.63 15.57 14.95 o 2 5 0 2456.32 2419.59 37.27 o 3 5 0 277.12 282.99 17.34 o 4 5 0 2437.42 2387.65 42.62 o 5 5 0 102.45 80.59 23.88 o 6 5 0 5274.03 4981.17 88.21 o 7 5 0 1524.19 1535.55 40.28 o 8 5 0 478.71 443.97 34.97 o 9 5 0 1193.01 1220.48 44.29 o 10 5 0 26.72 -35.45 36.79 o 11 5 0 57.16 79.29 41.25 o 12 5 0 166.99 141.71 49.06 o 13 5 0 5.96 11.91 48.64 o 14 5 0 0.02 53.29 51.56 o 0 6 0 3993.62 3891.58 111.35 o 1 6 0 186.64 206.32 18.46 o 2 6 0 87.20 96.29 19.38 o 3 6 0 762.52 724.30 21.39 o 4 6 0 1353.77 1319.20 56.81 o 5 6 0 3678.17 3341.26 126.84 o 6 6 0 609.60 560.94 28.22 o 7 6 0 521.84 569.27 29.96 o 8 6 0 1158.89 1150.29 41.12 o 9 6 0 277.06 287.18 38.03 o 10 6 0 58.86 35.47 37.38 o 11 6 0 4.81 37.74 44.60 o 12 6 0 1081.85 1119.20 61.21 o 13 6 0 225.34 203.50 52.34 o 14 6 0 4.23 -16.06 51.50 o 1 7 0 3368.48 3185.74 51.05 o 2 7 0 1134.37 1169.91 28.21 o 3 7 0 133.35 172.85 18.42 o 4 7 0 615.65 615.57 23.14 o 5 7 0 594.11 630.55 28.66 o 6 7 0 1773.84 1822.57 36.40 o 7 7 0 258.15 255.39 30.65 o 8 7 0 186.68 163.42 34.60 o 9 7 0 418.75 357.71 38.70 o 10 7 0 95.30 83.83 40.37 o 11 7 0 95.65 151.10 46.65 o 12 7 0 49.24 59.62 47.56 o 13 7 0 4.84 22.47 58.63 o 14 7 0 56.65 38.11 61.70 o 0 8 0 92.18 62.27 29.61 o 1 8 0 826.21 811.19 25.56 o 2 8 0 2445.84 2336.42 54.38 o 3 8 0 140.06 154.49 23.38 o 4 8 0 5.14 9.32 20.60 o 5 8 0 917.45 893.05 30.69 o 6 8 0 645.85 636.00 39.55 o 7 8 0 135.54 59.86 31.80 o 8 8 0 134.28 148.31 35.44 o 9 8 0 310.36 264.22 36.81 o 10 8 0 488.37 558.22 53.68 o 11 8 0 101.77 124.80 49.86 o 12 8 0 109.32 87.84 58.23 o 13 8 0 158.53 172.93 60.05 o 1 9 0 910.18 928.14 28.03 o 2 9 0 1607.72 1559.63 32.94 o 3 9 0 335.60 329.44 28.37 o 4 9 0 788.27 772.83 33.46 o 5 9 0 2534.11 2434.65 44.33 o 6 9 0 2.07 -33.20 33.20 o 7 9 0 317.56 248.39 41.08 o 8 9 0 1174.27 1152.02 50.41 o 9 9 0 40.37 20.51 37.54 o 10 9 0 91.71 111.42 48.16 o 11 9 0 70.83 69.09 51.02 o 12 9 0 41.46 84.27 57.74 o 13 9 0 365.64 428.73 67.60 o 0 10 0 210.79 218.19 41.85 o 1 10 0 1328.59 1275.68 34.87 o 2 10 0 0.26 0.48 28.14 o 3 10 0 2072.35 2118.27 60.29 o 4 10 0 81.47 76.14 34.44 o 5 10 0 160.79 185.84 37.92 o 6 10 0 567.08 510.88 41.41 o 7 10 0 694.58 536.69 130.21 o 8 10 0 319.36 320.75 43.38 o 9 10 0 92.93 78.81 49.13 o 10 10 0 6.53 14.96 46.80 o 11 10 0 0.02 -8.21 49.63 o 12 10 0 17.91 71.62 59.63 o 1 11 0 207.15 134.40 31.13 o 2 11 0 1196.61 1198.63 43.36 o 3 11 0 1539.24 1572.86 49.85 o 4 11 0 130.90 107.02 37.50 o 5 11 0 392.35 344.64 39.71 o 6 11 0 199.13 201.78 37.67 o 7 11 0 764.80 788.18 46.70 o 8 11 0 70.87 24.47 37.48 o 9 11 0 272.78 329.54 45.40 o 10 11 0 146.40 204.88 51.23 o 11 11 0 195.06 170.43 53.34 o 12 11 0 106.81 124.86 62.19 o 0 12 0 473.92 390.12 62.41 o 1 12 0 40.10 25.85 40.51 o 2 12 0 0.07 3.80 40.59 o 3 12 0 78.42 67.03 40.56 o 4 12 0 4491.47 4322.79 103.84 o 5 12 0 1938.79 1942.66 51.68 o 6 12 0 131.57 131.45 37.88 o 7 12 0 233.98 245.77 42.07 o 8 12 0 524.78 480.12 49.76 o 9 12 0 12.67 57.15 41.79 o 10 12 0 166.88 228.09 53.45 o 11 12 0 1.29 14.76 54.15 o 1 13 0 1008.72 983.79 59.53 o 2 13 0 17.76 -14.78 40.46 o 3 13 0 389.69 380.86 43.06 o 4 13 0 3632.46 3668.38 106.06 o 5 13 0 16.18 13.78 40.05 o 6 13 0 422.11 517.01 47.23 o 7 13 0 0.29 1.55 41.63 o 8 13 0 4.21 6.89 45.03 o 9 13 0 3.76 1.36 44.99 o 10 13 0 0.15 -1.31 51.68 o 0 14 0 118.49 40.03 60.11 o 1 14 0 1425.28 1497.86 92.17 o 2 14 0 1454.39 1526.64 55.54 o 3 14 0 18.19 150.95 94.54 o 4 14 0 13.21 21.60 42.11 o 5 14 0 83.58 74.50 44.47 o 6 14 0 0.42 -21.26 42.51 o 7 14 0 53.89 71.44 47.80 o 8 14 0 0.83 -17.62 47.06 o 9 14 0 31.64 -3.36 49.24 o 1 15 0 3149.68 3200.85 112.69 o 2 15 0 745.72 708.37 52.22 o 3 15 0 3.23 -23.77 42.20 o 4 15 0 4.23 -33.91 43.54 o 5 15 0 83.53 81.98 45.81 o 6 15 0 137.17 131.41 49.67 o 7 15 0 267.98 195.48 50.75 o 8 15 0 189.17 285.82 56.20 o 0 16 0 819.46 816.12 74.52 o 1 16 0 522.23 607.89 50.88 o 2 16 0 31.51 -23.76 44.00 o 3 16 0 0.44 -9.90 45.27 o 4 16 0 2.96 9.68 45.92 o 5 16 0 14.86 -25.88 45.71 o 6 16 0 36.87 -13.42 50.45 o 7 16 0 140.92 159.42 54.42 o 1 17 0 393.18 387.73 50.97 o 2 17 0 158.35 203.16 50.21 o 3 17 0 147.55 164.99 51.03 o 4 17 0 31.46 -6.75 49.03 o 5 17 0 43.60 56.16 50.71 o 0 18 0 224.58 302.56 130.63 o -15 0 1 168.82 165.34 73.92 o -13 0 1 0.20 -8.20 60.51 o -11 0 1 208.87 202.79 60.36 o -9 0 1 1.53 47.13 45.10 o -7 0 1 4928.66 4399.60 253.29 o -5 0 1 0.96 -12.84 21.26 o -3 0 1 10511.80 10091.01 272.94 o -1 0 1 45331.51 40170.28 3255.46 o 1 0 1 6510.83 6175.43 124.33 o 3 0 1 96.03 81.01 20.53 o 5 0 1 3552.73 3153.67 86.15 o 7 0 1 8.97 14.13 25.09 o 9 0 1 4089.45 4208.31 148.19 o 11 0 1 1381.65 1363.21 76.02 o 13 0 1 234.47 224.76 67.64 o 15 0 1 177.60 289.76 79.60 o -15 1 1 109.54 58.07 49.40 o -14 1 1 32.47 29.93 43.07 o -13 1 1 309.89 181.45 45.41 o -12 1 1 71.31 20.06 36.61 o -11 1 1 8.99 3.91 34.88 o -10 1 1 206.56 132.14 48.88 o -9 1 1 0.05 17.77 25.98 o -8 1 1 33.74 23.51 23.17 o -7 1 1 247.71 278.33 23.65 o -6 1 1 3478.95 3300.07 78.86 o -5 1 1 508.05 548.21 21.11 o -4 1 1 59.74 44.11 10.77 o -3 1 1 0.27 -0.13 12.80 o -2 1 1 20119.83 18983.62 592.23 o -1 1 1 26588.78 26726.78 525.62 o 0 1 1 432.68 482.31 46.21 o 1 1 1 7990.20 7435.21 178.17 o 2 1 1 8690.31 8099.86 153.47 o 3 1 1 6170.70 6099.28 93.22 o 4 1 1 1240.96 1238.65 22.06 o 5 1 1 396.28 404.20 20.37 o 6 1 1 775.36 746.83 24.08 o 7 1 1 2285.41 2174.55 44.78 o 8 1 1 649.51 665.99 29.47 o 9 1 1 11.69 10.53 30.67 o 10 1 1 256.41 292.82 44.79 o 11 1 1 1223.19 1097.85 51.27 o 12 1 1 56.58 79.61 42.91 o 13 1 1 467.92 468.93 50.49 o 14 1 1 109.28 33.72 48.00 o 15 1 1 231.10 256.24 56.17 o -15 2 1 8.16 -52.96 52.96 o -14 2 1 152.06 231.73 48.58 o -13 2 1 839.85 867.54 54.34 o -12 2 1 795.52 877.24 51.97 o -11 2 1 143.51 130.00 42.26 o -10 2 1 1039.56 1083.79 51.59 o -9 2 1 1051.57 1051.94 39.21 o -8 2 1 13.00 1.28 26.90 o -7 2 1 28.23 72.72 23.91 o -6 2 1 169.15 134.12 23.07 o -5 2 1 50.99 43.31 18.74 o -4 2 1 18348.20 18441.66 153.93 o -3 2 1 564.35 594.38 17.12 o -2 2 1 23797.63 23578.39 233.01 o -1 2 1 20.97 36.27 8.08 o 0 2 1 10.61 27.19 5.77 o 1 2 1 622.32 573.61 64.49 o 2 2 1 26155.69 26812.31 460.86 o 3 2 1 1036.74 1041.92 18.91 o 4 2 1 4046.12 3974.95 57.03 o 5 2 1 566.34 502.95 31.83 o 6 2 1 384.43 271.50 23.14 o 7 2 1 81.23 56.26 22.65 o 8 2 1 547.27 478.59 44.97 o 9 2 1 374.75 337.67 36.31 o 10 2 1 131.68 48.96 36.56 o 11 2 1 134.63 110.57 36.49 o 12 2 1 7.21 12.07 38.72 o 13 2 1 407.81 372.84 51.58 o 14 2 1 253.65 242.10 48.37 o 15 2 1 19.38 23.78 50.81 o -15 3 1 20.31 -25.77 54.00 o -14 3 1 114.13 152.22 51.97 o -13 3 1 368.09 364.95 49.63 o -12 3 1 206.44 181.61 44.23 o -11 3 1 136.50 136.04 41.83 o -10 3 1 693.26 720.83 43.74 o -9 3 1 139.37 141.00 33.61 o -8 3 1 50.35 14.37 28.97 o -7 3 1 747.14 839.89 29.88 o -6 3 1 1.92 21.46 23.43 o -5 3 1 1076.36 1141.18 25.86 o -4 3 1 270.96 273.90 17.92 o -3 3 1 934.33 927.03 33.48 o -2 3 1 1226.55 1118.57 73.59 o -1 3 1 47.01 50.54 13.17 o 0 3 1 2125.60 2328.51 48.97 o 1 3 1 36046.84 37221.79 750.06 o 2 3 1 92783.62 94902.00 1230.79 o 3 3 1 6564.55 6575.78 130.50 o 4 3 1 122.99 112.78 16.86 o 5 3 1 648.19 647.19 21.23 o 6 3 1 2971.01 2767.65 45.95 o 7 3 1 3127.16 3132.41 67.43 o 8 3 1 736.89 754.03 35.51 o 9 3 1 806.43 807.30 39.75 o 10 3 1 511.66 585.48 47.30 o 11 3 1 211.30 173.21 43.41 o 12 3 1 1282.91 1342.87 57.79 o 13 3 1 15.38 -1.30 45.03 o 14 3 1 259.98 322.04 49.71 o -15 4 1 17.65 -27.68 55.17 o -14 4 1 9.70 -18.75 50.09 o -13 4 1 611.29 705.19 56.72 o -12 4 1 5.08 1.45 42.71 o -11 4 1 42.34 55.81 41.11 o -10 4 1 413.33 370.59 41.54 o -9 4 1 61.25 41.04 33.86 o -8 4 1 144.21 101.50 31.57 o -7 4 1 2.09 17.50 25.69 o -6 4 1 2.29 -2.18 19.68 o -5 4 1 3035.69 3252.50 65.98 o -2 4 1 4.37 -1.96 14.72 o -1 4 1 482.64 458.39 16.34 o 0 4 1 447.85 439.37 13.26 o 1 4 1 7085.91 7132.21 144.14 o 2 4 1 17042.55 17414.37 363.77 o 3 4 1 25067.90 24896.21 882.16 o 4 4 1 508.05 509.99 19.69 o 5 4 1 763.90 797.82 26.02 o 6 4 1 2295.31 2319.67 34.62 o 7 4 1 121.09 95.30 26.77 o 8 4 1 169.82 176.66 32.30 o 9 4 1 78.77 91.79 34.28 o 10 4 1 246.55 260.64 38.11 o 11 4 1 1433.20 1521.17 56.75 o 12 4 1 98.83 84.19 42.94 o 13 4 1 369.74 378.79 48.71 o 14 4 1 84.62 43.25 51.86 o -14 5 1 143.87 125.62 52.61 o -13 5 1 207.45 210.15 51.06 o -12 5 1 106.46 102.39 48.24 o -11 5 1 494.09 468.43 46.12 o -10 5 1 2818.07 2773.96 54.04 o -9 5 1 1573.08 1620.43 45.90 o -8 5 1 57.84 -4.37 31.51 o -7 5 1 93.33 109.09 23.38 o -6 5 1 606.48 702.67 25.52 o -5 5 1 465.70 448.10 23.05 o -4 5 1 118.71 164.56 20.56 o -3 5 1 151.40 146.41 18.06 o -2 5 1 37.25 58.93 15.08 o -1 5 1 565.94 665.40 16.88 o 0 5 1 3188.82 3322.87 58.70 o 1 5 1 1193.92 1404.28 20.37 o 2 5 1 936.52 846.18 24.28 o 3 5 1 1041.41 1007.34 59.49 o 4 5 1 1293.77 1365.90 25.00 o 5 5 1 13777.53 13791.66 238.32 o 6 5 1 1164.81 1161.13 32.39 o 7 5 1 180.68 203.67 24.70 o 8 5 1 646.11 571.52 36.65 o 9 5 1 18.89 -33.91 33.91 o 10 5 1 73.59 48.76 37.11 o 11 5 1 14.06 13.71 41.21 o 12 5 1 654.43 633.55 55.81 o 13 5 1 0.94 -47.55 47.55 o 14 5 1 27.45 4.49 51.53 o -14 6 1 31.83 38.94 52.47 o -13 6 1 26.83 43.52 50.56 o -12 6 1 0.40 -31.96 47.05 o -11 6 1 126.77 81.61 45.07 o -10 6 1 194.20 158.82 37.24 o -9 6 1 700.99 707.22 40.70 o -8 6 1 4.59 -32.08 32.08 o -7 6 1 38.66 36.12 26.32 o -6 6 1 9.13 -6.34 24.25 o -5 6 1 70.15 81.77 22.28 o -4 6 1 1115.59 1180.19 56.27 o -3 6 1 344.85 321.11 20.44 o -2 6 1 100.53 67.69 17.41 o -1 6 1 2649.88 2519.38 37.47 o 0 6 1 386.66 361.74 15.81 o 1 6 1 1446.54 1437.21 23.52 o 2 6 1 2.69 9.98 18.22 o 3 6 1 1.69 -6.06 17.42 o 4 6 1 6190.14 6174.15 132.03 o 5 6 1 21719.25 21872.16 277.57 o 6 6 1 5601.78 5486.77 93.11 o 7 6 1 337.29 347.98 27.33 o 8 6 1 205.52 172.23 34.46 o 9 6 1 2388.49 2389.22 52.01 o 10 6 1 696.97 696.33 42.76 o 11 6 1 185.17 209.49 47.00 o 12 6 1 62.80 26.96 48.21 o 13 6 1 181.02 200.31 52.25 o 14 6 1 258.22 341.24 56.84 o -14 7 1 8.71 0.12 62.55 o -13 7 1 9.41 2.16 59.48 o -12 7 1 67.33 88.77 48.07 o -11 7 1 83.54 79.21 41.82 o -10 7 1 187.91 192.19 37.32 o -9 7 1 34.54 23.99 36.05 o -8 7 1 199.49 161.70 33.68 o -7 7 1 1455.94 1495.01 37.01 o -6 7 1 1811.63 1685.82 83.43 o -5 7 1 12.23 48.08 21.64 o -4 7 1 386.21 363.73 22.13 o -3 7 1 34.74 41.46 18.03 o -2 7 1 161.29 142.34 17.28 o -1 7 1 14.42 -13.69 16.88 o 0 7 1 1660.10 1738.44 37.00 o 1 7 1 416.40 464.56 22.24 o 2 7 1 9.63 26.36 20.08 o 3 7 1 270.44 257.37 17.87 o 4 7 1 70.62 34.24 20.26 o 5 7 1 3948.38 3804.00 124.46 o 6 7 1 377.78 385.03 26.91 o 7 7 1 49.97 45.61 28.69 o 8 7 1 1108.30 1170.52 43.30 o 9 7 1 1596.33 1579.94 49.32 o 10 7 1 817.66 870.28 47.90 o 11 7 1 8.90 -34.83 43.04 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