#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227736.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227736_Fobs loop_ _publ_author_name 'Grundt, Peter' 'Pernat, Jennifer' 'Krivogorsky, Bogdana' 'Halverson, Melanie A.' 'Berry, Steven M.' _publ_section_title ; 9-O-Ethylberberrubinium iodide monohydrate ; _journal_coeditor_code JJ2056 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2585 _journal_page_last o2586 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 10-08-13 _audit_creation_method CRYSTALS _cell_angle_alpha 80.442(6) _cell_angle_beta 71.121(5) _cell_angle_gamma 76.875(5) _cell_length_a 11.036(3) _cell_length_b 13.449(4) _cell_length_c 14.086(4) _[local]_cod_data_source_file jj2056Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 11543.28 0.00 241.68 x 3 0 0 8305.15 9631.35 197.85 o 4 0 0 56.25 83.00 31.50 o 5 0 0 5009.25 5087.49 155.27 o 6 0 0 5135.82 4329.04 175.18 o 7 0 0 944.70 915.68 78.90 o 8 0 0 487.26 485.28 60.25 o 9 0 0 146.45 148.67 119.23 o 10 0 0 353.17 335.89 61.67 o 11 0 0 123.30 161.96 125.77 o 12 0 0 75.55 110.75 74.15 o 13 0 0 34.87 0.32 40.24 o -13 1 0 -29.57 0.61 21.64 o -12 1 0 154.94 164.19 87.30 o -11 1 0 15.82 23.96 15.41 o -10 1 0 562.75 425.35 79.53 o -9 1 0 334.23 320.22 69.01 o -8 1 0 638.34 605.86 85.24 o -7 1 0 6407.97 5245.86 205.20 o -6 1 0 98.94 79.30 93.12 o -5 1 0 2442.35 2453.13 93.22 o -4 1 0 3993.74 4636.79 122.97 o -3 1 0 50.73 31.30 28.92 o -2 1 0 35674.49 37439.78 879.78 o 2 1 0 22322.80 0.00 569.30 x 3 1 0 5002.83 6234.91 135.87 o 4 1 0 8908.18 9278.96 213.99 o 5 1 0 106.37 136.48 83.69 o 6 1 0 6305.21 5785.23 217.34 o 7 1 0 1283.70 1202.98 95.60 o 8 1 0 46.10 35.20 35.97 o 9 1 0 2949.80 2239.01 182.69 o 10 1 0 238.06 309.13 65.65 o 11 1 0 80.11 100.56 80.45 o 12 1 0 932.43 1029.80 87.36 o 13 1 0 15.71 1.48 19.45 o -12 2 0 247.96 293.85 89.90 o -11 2 0 8.79 15.04 15.32 o -10 2 0 526.34 427.66 83.26 o -9 2 0 738.93 725.25 90.62 o -8 2 0 22.39 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9 4 0 1929.32 1456.26 197.61 o 10 4 0 110.49 89.31 127.22 o 11 4 0 21.34 22.24 15.46 o 12 4 0 163.23 243.68 72.79 o 13 4 0 -20.72 0.08 35.81 o -12 5 0 233.54 220.06 94.44 o -11 5 0 -63.78 9.41 55.55 o -10 5 0 13.56 8.86 13.39 o -9 5 0 9.29 0.97 6.72 o -8 5 0 178.17 126.39 73.20 o -7 5 0 2403.55 1870.17 141.97 o -6 5 0 957.50 657.97 78.12 o -5 5 0 1744.75 1615.22 88.97 o -4 5 0 257.86 196.02 53.34 o -3 5 0 9031.96 8762.21 217.85 o -2 5 0 892.47 794.05 51.19 o -1 5 0 6488.49 6689.84 144.32 o 0 5 0 10184.82 9953.26 230.35 o 1 5 0 415.85 565.41 45.29 o 2 5 0 8754.14 10340.94 221.70 o 3 5 0 69.31 74.74 46.63 o 4 5 0 1284.08 1523.85 125.92 o 5 5 0 2951.61 2808.20 186.24 o 6 5 0 104.46 66.58 178.28 o 7 5 0 1394.90 1360.75 86.17 o 8 5 0 814.12 727.15 75.45 o 9 5 0 -13.06 1.23 15.81 o 10 5 0 6.53 0.37 13.72 o 11 5 0 353.07 383.66 70.91 o 12 5 0 -7.91 5.39 12.77 o 13 5 0 61.77 50.38 88.72 o -11 6 0 -13.31 13.85 29.63 o -10 6 0 134.85 171.42 153.18 o -9 6 0 58.20 54.47 45.14 o -8 6 0 1636.46 1278.80 117.21 o -7 6 0 44.34 22.61 40.20 o -6 6 0 3618.00 2997.40 187.21 o -5 6 0 4155.27 3307.33 161.66 o -4 6 0 108.86 26.92 81.71 o -3 6 0 1265.06 1263.32 63.18 o -2 6 0 7051.49 5774.72 185.07 o -1 6 0 62.72 44.90 36.66 o 0 6 0 3322.91 3388.53 119.70 o 1 6 0 1389.82 1524.76 60.68 o 2 6 0 4416.62 4779.20 149.01 o 3 6 0 67.80 58.68 55.38 o 4 6 0 10503.92 10688.06 387.98 o 5 6 0 648.63 614.83 95.22 o 6 6 0 5225.22 5021.12 279.29 o 7 6 0 411.83 408.93 118.03 o 8 6 0 446.73 389.89 85.21 o 9 6 0 1635.89 1318.51 172.59 o 10 6 0 1362.43 1183.88 186.39 o 11 6 0 196.62 259.88 89.60 o 12 6 0 130.33 131.19 194.37 o 13 6 0 43.32 0.40 42.54 o -11 7 0 41.94 24.10 72.21 o -10 7 0 194.61 275.00 85.11 o -9 7 0 -4.27 30.34 7.84 o -8 7 0 37.10 46.07 36.46 o -7 7 0 1194.62 927.51 77.83 o -6 7 0 64.79 3.67 64.75 o -5 7 0 2918.90 2507.18 144.07 o -4 7 0 104.46 24.37 87.18 o -3 7 0 1084.25 1020.92 70.73 o -2 7 0 126.39 70.32 76.04 o -1 7 0 6201.74 6214.74 169.73 o 0 7 0 4599.18 4063.68 116.09 o 1 7 0 2134.99 2054.38 94.12 o 2 7 0 15395.15 15640.82 402.32 o 3 7 0 20.34 13.37 10.94 o 4 7 0 8125.98 8785.68 284.28 o 5 7 0 -12.43 10.70 13.35 o 6 7 0 3094.00 2624.37 203.27 o 7 7 0 2389.62 2134.55 274.30 o 8 7 0 733.26 620.98 131.24 o 9 7 0 507.25 493.02 142.96 o 10 7 0 18.83 42.95 25.54 o 11 7 0 25.99 66.17 27.04 o 12 7 0 15.82 33.42 16.50 o 13 7 0 16.95 43.53 54.68 o -10 8 0 44.90 12.85 55.32 o -9 8 0 17.78 3.28 30.46 o -8 8 0 301.77 577.45 68.62 o -7 8 0 81.15 75.83 89.18 o -6 8 0 1273.59 1182.54 90.39 o -5 8 0 1105.16 920.98 73.27 o -4 8 0 99.82 83.39 75.54 o -3 8 0 5640.12 4993.16 204.29 o -2 8 0 58.95 41.87 39.29 o -1 8 0 2559.31 2352.04 114.29 o 0 8 0 4510.48 4053.22 148.56 o 1 8 0 11.19 2.54 7.58 o 2 8 0 7426.24 7608.10 243.11 o 3 8 0 256.64 232.97 52.97 o 4 8 0 418.86 380.36 51.98 o 5 8 0 184.95 185.32 76.63 o 6 8 0 2721.84 2560.06 203.49 o 7 8 0 375.54 397.36 113.03 o 8 8 0 961.77 729.18 188.89 o 9 8 0 96.43 83.24 232.56 o 10 8 0 3.39 15.47 7.32 o 11 8 0 261.79 263.11 98.66 o 12 8 0 110.37 167.29 163.95 o -10 9 0 179.80 131.84 170.62 o -9 9 0 49.34 6.14 46.40 o -8 9 0 353.32 321.63 96.71 o -7 9 0 70.56 192.25 51.03 o -6 9 0 8.39 2.05 12.65 o -5 9 0 1369.58 1038.55 121.51 o -4 9 0 102.46 68.38 87.18 o -3 9 0 9.61 10.11 8.85 o -2 9 0 945.13 516.22 88.60 o -1 9 0 807.40 771.49 72.09 o 0 9 0 3100.96 2490.65 143.95 o 1 9 0 4598.43 4155.21 188.55 o 2 9 0 73.61 56.13 55.37 o 3 9 0 179.55 208.83 53.32 o 4 9 0 7740.14 7322.16 254.88 o 5 9 0 35.03 55.57 54.13 o 6 9 0 2800.19 2376.75 205.10 o 7 9 0 213.95 182.40 92.29 o 8 9 0 116.02 42.25 247.76 o 9 9 0 1008.48 768.09 219.97 o 10 9 0 47.84 66.05 62.05 o 11 9 0 182.31 207.43 112.85 o 12 9 0 73.45 107.18 139.05 o -9 10 0 39.78 60.44 81.65 o -8 10 0 -18.08 0.70 29.15 o -7 10 0 146.75 91.50 221.56 o -6 10 0 354.07 391.96 46.12 o -5 10 0 38.31 17.94 41.38 o -4 10 0 906.28 644.79 103.73 o -3 10 0 1305.44 1273.58 113.35 o -2 10 0 160.27 170.89 62.57 o -1 10 0 4632.44 4133.36 216.89 o 0 10 0 558.42 582.88 63.68 o 1 10 0 1678.03 1716.06 115.62 o 2 10 0 2129.39 1946.78 125.52 o 3 10 0 -4.52 0.16 8.50 o 4 10 0 2658.31 2557.98 134.76 o 5 10 0 13.56 8.49 18.75 o 6 10 0 160.09 165.45 123.58 o 7 10 0 364.24 386.96 105.62 o 8 10 0 47.46 29.09 69.89 o 9 10 0 262.16 312.32 110.81 o 10 10 0 93.42 75.03 173.87 o 11 10 0 46.33 41.32 98.42 o 12 10 0 -3.01 27.67 19.11 o -8 11 0 324.94 237.07 270.28 o -7 11 0 197.88 51.73 136.26 o -6 11 0 706.64 367.80 154.29 o -5 11 0 414.94 350.59 73.46 o -4 11 0 33.79 43.99 36.12 o -3 11 0 6475.12 5362.07 243.64 o -2 11 0 55.56 62.87 37.61 o -1 11 0 431.86 443.91 58.31 o 0 11 0 1807.09 1375.35 122.75 o 1 11 0 96.81 94.71 112.99 o 2 11 0 116.02 112.90 104.97 o 3 11 0 5973.83 5270.63 258.25 o 4 11 0 41.11 4.03 41.45 o 5 11 0 29.88 55.30 25.08 o 6 11 0 1780.16 1607.31 173.93 o 7 11 0 0.38 14.91 3.73 o 8 11 0 876.14 739.10 184.08 o 9 11 0 262.67 311.89 106.97 o 10 11 0 34.65 52.74 81.27 o 11 11 0 420.74 342.10 222.60 o -7 12 0 -28.63 0.18 82.64 o -6 12 0 22.60 15.56 56.20 o -5 12 0 135.10 47.33 83.42 o -4 12 0 358.59 239.58 52.35 o -3 12 0 6.46 6.08 12.72 o -2 12 0 168.75 207.10 75.39 o -1 12 0 1368.27 1130.94 110.03 o 0 12 0 -5.65 0.09 13.65 o 1 12 0 2677.77 2487.75 150.53 o 2 12 0 496.83 468.11 61.16 o 3 12 0 2822.90 2624.89 159.16 o 4 12 0 111.28 40.33 98.83 o 5 12 0 7.75 16.83 10.85 o 6 12 0 4712.56 3228.77 358.45 o 7 12 0 197.75 211.16 88.68 o 8 12 0 42.19 21.61 68.53 o 9 12 0 86.89 152.98 227.66 o 10 12 0 35.16 60.33 120.42 o 11 12 0 6.53 41.11 23.90 o -6 13 0 401.53 419.92 128.96 o -5 13 0 6.40 5.97 9.05 o -4 13 0 151.75 201.80 41.24 o -3 13 0 263.03 273.67 71.21 o -2 13 0 82.01 71.15 78.63 o -1 13 0 2022.55 1926.61 135.77 o 0 13 0 201.90 156.05 68.69 o 1 13 0 394.19 430.69 57.93 o 2 13 0 849.40 832.20 95.27 o 3 13 0 347.83 536.08 73.39 o 4 13 0 305.86 402.33 66.47 o 5 13 0 224.07 269.62 55.03 o 6 13 0 69.91 52.00 117.25 o 7 13 0 53.11 35.88 104.05 o 8 13 0 378.18 315.40 139.27 o 9 13 0 -15.44 16.17 36.98 o 10 13 0 30.64 23.09 57.75 o -5 14 0 75.33 159.52 111.64 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11.30 3.87 20.03 o