#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017189.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_2017189_Fobs loop_ _publ_author_name 'Br\"uning, J\"urgen' 'Bolte, Michael' 'Schmidt, Martin U.' _publ_section_title ; Three solvates of a bis-mesoionic fluorescent yellow pigment ; _journal_coeditor_code LN3130 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o352 _journal_page_last o356 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.212 _cell_angle_beta 99.567 _cell_angle_gamma 105.102 _cell_length_a 8.8137 _cell_length_b 10.1565 _cell_length_c 12.7300 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file ln3130Ibsup3.hkl _[local]_cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' s40 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.76 _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 2 0 0 1232.09 1030.04 10.07 o 3 0 0 62.53 45.98 1.61 o 4 0 0 20.62 25.34 1.22 o 5 0 0 57.56 39.64 1.17 o 6 0 0 9.39 19.83 1.00 o 7 0 0 326.53 375.25 5.79 o 8 0 0 95.86 83.10 1.25 o 9 0 0 34.82 29.93 1.87 o 10 0 0 34.32 35.93 1.49 o -10 1 0 27.24 26.49 1.08 o -9 1 0 17.11 12.41 0.95 o -8 1 0 10.63 10.01 0.93 o -7 1 0 12.43 8.57 1.11 o -6 1 0 7.54 7.94 1.04 o -5 1 0 220.07 267.56 3.94 o -4 1 0 116.80 87.36 1.47 o -3 1 0 2047.40 2208.23 25.28 o -2 1 0 7878.88 6404.27 116.93 o 1 1 0 5571.97 4043.10 175.62 o 2 1 0 0.02 10.72 1.32 o 3 1 0 458.71 488.37 11.83 o 4 1 0 357.85 392.60 9.42 o 5 1 0 42.12 24.03 1.15 o 6 1 0 0.01 0.36 0.91 o 7 1 0 3.40 9.39 1.05 o 8 1 0 7.99 9.20 0.96 o 9 1 0 1.29 4.48 1.15 o 10 1 0 4.12 6.79 1.02 o -10 2 0 2.12 0.85 1.14 o -9 2 0 0.46 0.04 1.09 o -8 2 0 17.44 9.09 1.06 o -7 2 0 67.39 57.56 1.43 o -6 2 0 16.30 16.22 1.03 o -5 2 0 16.48 17.72 1.17 o -4 2 0 238.29 257.61 3.75 o -3 2 0 1479.20 1382.04 22.64 o -2 2 0 277.30 245.92 3.04 o -1 2 0 6625.42 5683.63 52.63 o 0 2 0 1754.91 1877.71 11.05 o 1 2 0 1984.57 2138.33 25.95 o 2 2 0 2.59 0.47 1.34 o 3 2 0 216.09 231.86 4.77 o 4 2 0 139.44 110.91 1.57 o 5 2 0 5.91 2.33 0.89 o 6 2 0 184.96 196.42 2.27 o 7 2 0 96.65 115.38 3.93 o 8 2 0 6.26 7.22 1.01 o 9 2 0 14.37 12.61 1.06 o -10 3 0 4.06 4.08 0.97 o -9 3 0 24.60 25.24 1.33 o -8 3 0 33.42 24.83 1.32 o -7 3 0 43.60 55.05 1.23 o -6 3 0 5.36 5.01 0.96 o -5 3 0 415.57 475.80 7.46 o -4 3 0 43.69 46.36 1.51 o -3 3 0 135.22 195.62 1.99 o -2 3 0 729.00 623.61 13.90 o -1 3 0 1086.24 815.95 25.62 o 0 3 0 40.18 46.28 1.50 o 1 3 0 276.36 374.38 15.05 o 2 3 0 2070.84 1988.07 54.62 o 3 3 0 1733.09 1681.89 49.91 o 4 3 0 6.69 8.60 0.97 o 5 3 0 1.32 0.13 0.96 o 6 3 0 28.86 31.39 0.98 o 7 3 0 158.66 142.20 4.74 o 8 3 0 32.37 28.83 1.07 o 9 3 0 0.00 0.71 0.89 o -10 4 0 3.26 4.30 0.86 o -9 4 0 0.89 0.52 0.87 o -8 4 0 19.19 17.01 1.02 o -7 4 0 6.55 2.45 0.97 o -6 4 0 59.23 55.61 1.27 o -5 4 0 10.12 9.25 1.12 o -4 4 0 38.12 18.94 1.39 o -3 4 0 8.46 9.12 1.16 o -2 4 0 2.43 12.57 0.93 o -1 4 0 583.68 597.93 13.81 o 0 4 0 1807.52 1629.07 5.80 o 1 4 0 57.97 39.75 1.24 o 2 4 0 1887.14 2077.28 8.44 o 3 4 0 4.19 5.20 0.99 o 4 4 0 5.39 8.91 1.10 o 5 4 0 275.68 306.92 10.77 o 6 4 0 97.49 109.23 2.11 o 7 4 0 9.35 8.09 0.98 o 8 4 0 0.06 1.85 0.89 o -10 5 0 44.66 36.67 1.24 o -9 5 0 2.51 6.02 1.61 o -8 5 0 7.49 3.71 0.85 o -7 5 0 0.75 0.51 0.98 o -6 5 0 184.85 176.19 1.89 o -5 5 0 0.08 0.28 1.03 o -4 5 0 37.34 39.80 1.13 o -3 5 0 248.39 261.50 11.02 o -2 5 0 1966.16 2348.83 46.55 o -1 5 0 291.57 291.17 5.94 o 0 5 0 132.25 174.26 4.20 o 1 5 0 189.15 243.07 9.06 o 2 5 0 0.73 1.30 1.25 o 3 5 0 13.60 34.14 1.11 o 4 5 0 179.09 193.02 5.50 o 5 5 0 32.60 29.64 1.21 o 6 5 0 3.10 5.30 0.80 o 7 5 0 0.03 1.11 1.20 o 8 5 0 2.63 2.78 1.19 o -10 6 0 31.72 26.18 0.98 o -9 6 0 1.01 -0.13 1.02 o -8 6 0 7.47 9.69 1.20 o -7 6 0 117.98 121.93 1.59 o -6 6 0 32.93 33.91 1.16 o -5 6 0 204.68 221.93 7.53 o -4 6 0 1.38 2.01 0.90 o -3 6 0 24.44 44.50 1.50 o -2 6 0 143.40 162.46 3.64 o -1 6 0 1.74 0.80 0.88 o 0 6 0 132.21 115.25 2.28 o 1 6 0 1.75 4.53 0.89 o 2 6 0 215.27 272.91 3.71 o 3 6 0 0.04 1.86 1.19 o 4 6 0 13.23 18.34 1.14 o 5 6 0 20.71 14.34 1.30 o 6 6 0 0.01 0.99 0.77 o 7 6 0 24.31 17.41 1.29 o -10 7 0 2.77 5.80 1.18 o -9 7 0 0.39 -0.09 1.14 o -8 7 0 23.48 22.88 1.13 o -7 7 0 2.87 0.76 1.09 o -6 7 0 238.14 240.50 4.40 o -5 7 0 8.85 8.01 1.00 o -4 7 0 44.76 43.70 1.23 o -3 7 0 11.05 5.40 0.97 o -2 7 0 57.12 60.28 1.21 o -1 7 0 11.90 17.60 1.94 o 0 7 0 2.24 7.14 0.82 o 1 7 0 290.87 282.15 2.53 o 2 7 0 5.88 2.42 0.87 o 3 7 0 3.85 2.77 1.21 o 4 7 0 54.99 57.74 1.94 o 5 7 0 7.83 4.61 1.25 o 6 7 0 0.00 1.22 1.04 o -10 8 0 61.15 65.89 7.33 o -9 8 0 1.51 2.30 1.00 o -8 8 0 3.63 6.28 0.96 o -7 8 0 136.41 143.03 1.43 o -6 8 0 58.27 51.65 1.23 o -5 8 0 5.21 3.50 0.92 o -4 8 0 3.02 1.18 0.86 o -3 8 0 7.52 10.19 0.95 o -2 8 0 0.16 0.88 1.12 o -1 8 0 0.55 0.88 1.00 o 0 8 0 823.89 777.04 11.47 o 1 8 0 689.78 687.51 16.43 o 2 8 0 41.20 60.29 1.87 o 3 8 0 17.88 17.01 0.99 o 4 8 0 0.82 0.70 0.91 o 5 8 0 54.33 49.86 3.13 o -9 9 0 0.23 2.31 0.90 o -8 9 0 9.91 12.23 0.91 o -7 9 0 65.86 80.01 1.21 o -6 9 0 22.58 24.48 2.66 o -5 9 0 6.70 5.40 0.90 o -4 9 0 25.61 23.25 1.21 o -3 9 0 94.65 81.17 2.18 o -2 9 0 27.94 21.63 1.08 o -1 9 0 0.52 0.84 1.72 o 0 9 0 691.93 665.09 15.25 o 1 9 0 3.38 0.88 0.79 o 2 9 0 11.92 18.02 0.98 o 3 9 0 116.60 142.78 1.78 o 4 9 0 39.62 44.43 1.17 o -8 10 0 7.08 8.96 0.92 o -7 10 0 87.12 92.42 1.45 o -6 10 0 0.54 1.66 0.95 o -5 10 0 63.21 66.88 1.31 o -4 10 0 74.92 68.84 1.54 o -3 10 0 117.13 108.52 3.53 o -2 10 0 27.06 27.14 1.05 o -1 10 0 100.62 80.99 1.70 o 0 10 0 0.63 -1.02 1.02 o 1 10 0 0.72 2.43 1.16 o 2 10 0 32.46 25.66 1.04 o 3 10 0 17.96 19.12 1.30 o -7 11 0 2.43 4.03 0.92 o -6 11 0 28.78 29.68 1.02 o -5 11 0 8.57 8.35 0.96 o -4 11 0 103.71 104.44 2.19 o -3 11 0 0.05 -1.33 1.33 o -2 11 0 4.22 5.32 1.01 o -1 11 0 4.35 1.64 1.12 o 0 11 0 24.54 16.67 0.88 o 1 11 0 0.75 0.77 0.95 o 2 11 0 1.02 2.22 1.04 o -5 12 0 3.12 2.35 1.62 o -4 12 0 0.45 -0.30 1.25 o -3 12 0 0.67 3.63 1.66 o -2 12 0 4.40 11.70 1.08 o -1 12 0 9.54 8.69 1.20 o 0 -12 1 1.21 0.74 1.37 o 1 -12 1 45.66 48.12 2.00 o 2 -12 1 26.36 25.54 1.17 o 3 -12 1 48.40 53.64 1.51 o 4 -12 1 5.70 2.74 1.47 o 5 -12 1 4.10 6.76 1.02 o 6 -12 1 2.74 3.45 2.36 o -2 -11 1 0.00 0.93 0.87 o -1 -11 1 7.75 7.36 1.11 o 0 -11 1 13.16 13.83 1.26 o 1 -11 1 55.55 72.04 3.53 o 2 -11 1 87.87 90.65 1.77 o 3 -11 1 31.11 31.55 1.49 o 4 -11 1 56.95 44.01 1.32 o 5 -11 1 7.63 8.81 0.98 o 6 -11 1 57.42 52.97 1.32 o 7 -11 1 3.92 2.81 0.87 o -3 -10 1 11.92 17.31 0.92 o -2 -10 1 73.48 68.21 1.72 o -1 -10 1 4.16 11.15 0.91 o 0 -10 1 99.53 112.59 2.88 o 1 -10 1 2.09 4.04 1.25 o 2 -10 1 16.13 19.82 1.30 o 3 -10 1 147.16 135.58 1.92 o 4 -10 1 172.90 170.77 1.74 o 5 -10 1 3.35 3.27 0.84 o 6 -10 1 82.19 87.77 1.80 o 7 -10 1 0.10 1.70 0.94 o 8 -10 1 3.38 1.06 0.91 o -5 -9 1 31.01 25.20 0.95 o -4 -9 1 22.22 22.61 1.16 o -3 -9 1 7.46 7.96 1.58 o -2 -9 1 8.50 15.15 1.00 o -1 -9 1 160.21 151.82 2.05 o 0 -9 1 60.50 69.60 2.37 o 1 -9 1 2.58 3.66 0.99 o 2 -9 1 5.39 4.05 0.83 o 3 -9 1 30.42 26.64 0.96 o 4 -9 1 0.11 1.15 1.93 o 5 -9 1 5.24 4.30 0.90 o 6 -9 1 7.32 6.58 1.42 o 7 -9 1 1.52 6.57 0.93 o 8 -9 1 32.38 31.92 2.22 o 9 -9 1 12.53 10.40 0.99 o -6 -8 1 14.22 18.20 1.51 o -5 -8 1 24.58 23.39 1.35 o -4 -8 1 81.40 69.50 1.53 o -3 -8 1 235.16 238.78 10.30 o -2 -8 1 7.06 3.18 0.89 o -1 -8 1 443.24 523.75 3.92 o 0 -8 1 308.80 315.70 11.68 o 1 -8 1 57.46 60.05 1.35 o 2 -8 1 18.09 22.65 1.04 o 3 -8 1 160.48 187.25 5.50 o 4 -8 1 144.03 128.07 3.52 o 5 -8 1 37.88 40.18 1.33 o 6 -8 1 887.53 847.04 20.43 o 7 -8 1 2.11 3.17 1.00 o 8 -8 1 0.00 0.36 1.01 o 9 -8 1 12.65 12.65 1.05 o -6 -7 1 2.86 3.15 1.05 o -5 -7 1 49.40 48.01 1.31 o -4 -7 1 6.86 3.78 0.95 o -3 -7 1 31.38 47.08 1.25 o -2 -7 1 51.45 52.41 2.84 o -1 -7 1 282.12 280.02 5.13 o 0 -7 1 2.38 4.29 1.60 o 1 -7 1 12.24 21.00 1.14 o 2 -7 1 23.70 23.94 1.08 o 3 -7 1 261.43 263.33 4.96 o 4 -7 1 108.25 126.18 4.16 o 5 -7 1 221.07 217.60 4.85 o 6 -7 1 506.54 543.23 4.25 o 7 -7 1 1.57 4.17 0.99 o 8 -7 1 24.16 24.52 1.19 o 9 -7 1 75.16 70.52 3.06 o 10 -7 1 5.59 3.54 1.30 o -7 -6 1 35.98 43.32 1.50 o -6 -6 1 11.26 10.06 0.84 o -5 -6 1 7.95 5.56 1.22 o -4 -6 1 3.80 1.31 0.92 o -3 -6 1 0.50 1.44 1.39 o -2 -6 1 21.71 39.62 1.12 o -1 -6 1 4.05 2.91 0.94 o 0 -6 1 58.36 41.81 3.23 o 1 -6 1 161.15 188.02 5.18 o 2 -6 1 397.73 401.07 10.61 o 3 -6 1 180.64 169.37 2.93 o 4 -6 1 41.56 31.98 1.82 o 5 -6 1 294.61 274.36 3.11 o 6 -6 1 39.33 36.91 1.47 o 7 -6 1 105.75 117.05 1.80 o 8 -6 1 17.21 14.54 1.06 o 9 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4.63 o 9 -4 1 4.70 6.90 1.00 o 10 -4 1 1.25 3.34 1.31 o -9 -3 1 9.71 11.30 1.50 o -8 -3 1 54.79 66.70 3.06 o -7 -3 1 2.94 3.54 0.93 o -6 -3 1 482.39 479.82 5.56 o -5 -3 1 56.51 48.72 1.15 o -4 -3 1 24.02 17.97 1.10 o -3 -3 1 149.09 230.14 6.31 o -2 -3 1 1425.49 1389.38 14.41 o -1 -3 1 3.99 11.05 1.25 o 0 -3 1 98.79 68.16 1.60 o 1 -3 1 571.50 427.96 9.67 o 2 -3 1 27.51 22.27 1.67 o 3 -3 1 117.07 96.19 2.08 o 4 -3 1 43.96 80.56 1.95 o 5 -3 1 288.75 323.79 3.77 o 6 -3 1 154.48 158.08 4.29 o 7 -3 1 0.11 2.50 1.04 o 8 -3 1 3.27 0.33 1.02 o 9 -3 1 1.41 1.19 2.03 o 10 -3 1 0.95 2.73 0.80 o -9 -2 1 6.56 6.44 0.90 o -8 -2 1 4.26 4.93 0.86 o -7 -2 1 695.30 690.56 14.64 o -6 -2 1 529.67 537.97 8.91 o -5 -2 1 93.33 82.48 2.24 o -4 -2 1 128.25 137.51 2.94 o -3 -2 1 136.62 169.28 1.79 o -2 -2 1 16.22 26.75 1.39 o -1 -2 1 174.36 145.03 2.46 o 0 -2 1 45.65 12.28 1.28 o 1 -2 1 33.47 7.06 1.43 o 2 -2 1 1225.72 1223.28 5.38 o 3 -2 1 1.73 5.51 1.19 o 4 -2 1 3180.70 3363.25 35.05 o 5 -2 1 106.68 105.51 1.55 o 6 -2 1 17.10 15.53 1.12 o 7 -2 1 59.62 56.90 1.15 o 8 -2 1 12.19 16.24 1.12 o 9 -2 1 3.91 4.63 0.84 o 10 -2 1 14.90 21.27 1.07 o -10 -1 1 67.23 62.91 1.30 o -9 -1 1 7.67 8.46 0.98 o -8 -1 1 0.29 0.81 0.96 o -7 -1 1 556.94 620.55 7.54 o -6 -1 1 9.00 13.83 1.01 o -5 -1 1 54.28 68.12 1.43 o -4 -1 1 136.36 160.93 4.77 o -3 -1 1 957.02 1034.45 16.47 o -2 -1 1 0.83 2.90 1.25 o -1 -1 1 821.69 584.95 12.97 o 2 -1 1 154.44 177.47 2.49 o 3 -1 1 1749.54 1613.29 17.11 o 4 -1 1 322.22 286.11 3.87 o 5 -1 1 3.11 -0.14 1.10 o 6 -1 1 0.13 1.30 0.95 o 7 -1 1 9.62 2.61 1.01 o 8 -1 1 3.86 6.02 1.33 o 9 -1 1 3.98 4.84 1.12 o 10 -1 1 6.80 9.03 0.99 o -10 0 1 8.19 10.80 1.08 o -9 0 1 7.83 6.99 1.10 o -8 0 1 11.75 13.58 0.96 o -7 0 1 62.80 56.52 1.71 o -6 0 1 13.21 10.59 0.96 o -5 0 1 231.58 226.35 2.77 o -4 0 1 89.92 63.21 1.33 o -3 0 1 28.32 62.18 1.62 o -2 0 1 3.81 2.05 1.43 o 2 0 1 661.69 766.97 21.43 o 3 0 1 110.74 79.44 1.85 o 4 0 1 935.16 892.68 23.40 o 5 0 1 64.48 64.23 1.43 o 6 0 1 0.41 -0.52 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