#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015034.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_2015034_Fobs loop_ _publ_author_name 'Kruszynski, Rafal' 'Bartczak, Tadeusz J.' _publ_section_title ; Bis{\m-2-[(2,3-dichlorophenyl)amino]benzoato-\kO}di-\m~2~-ethoxo-octamethyldi-\m~3~-oxo-tetratin(IV) ; _journal_coeditor_code JZ1743 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m439 _journal_page_last m441 _journal_volume 61 _journal_year 2005 _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 100.106 _cell_angle_gamma 90.000 _cell_length_a 14.0875 _cell_length_b 9.7613 _cell_length_c 17.5858 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8376 _[local]_cod_data_source_file jz1743Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gre34 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.87 _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 4 0 0 30413.87 29081.74 86.22 o 6 0 0 1901.09 1826.83 41.06 o 8 0 0 2148.06 2067.72 52.53 o 10 0 0 8749.95 8675.42 104.59 o 12 0 0 2810.97 2796.58 93.24 o 14 0 0 7128.11 7778.21 158.17 o 16 0 0 1290.28 1345.29 98.39 o 2 1 0 95315.77 88684.10 103.19 o 3 1 0 17901.18 17670.58 60.13 o 4 1 0 391.89 480.60 26.21 o 5 1 0 921.46 922.72 32.76 o 6 1 0 710.24 709.91 34.86 o 7 1 0 2079.12 2171.49 48.55 o 8 1 0 4999.58 5168.82 65.28 o 9 1 0 3890.05 3603.23 67.15 o 10 1 0 3782.71 3436.76 78.27 o 11 1 0 1861.74 1593.08 71.25 o 12 1 0 8313.95 8472.79 131.03 o 13 1 0 2691.13 2591.14 93.59 o 14 1 0 14.12 53.82 30.30 o 15 1 0 2288.51 2249.87 116.87 o 16 1 0 924.23 892.41 80.96 o 0 2 0 4372.16 4511.33 32.06 o 1 2 0 94.63 86.69 11.58 o 2 2 0 8255.41 8045.42 40.83 o 3 2 0 13993.56 14289.16 58.85 o 4 2 0 107932.23 104148.21 153.61 o 5 2 0 8796.66 9016.22 73.12 o 6 2 0 21514.76 20695.76 97.10 o 7 2 0 6320.30 6617.18 81.78 o 8 2 0 2433.73 2449.46 59.31 o 9 2 0 5271.73 5323.83 83.18 o 10 2 0 6411.73 6558.33 102.72 o 11 2 0 382.91 460.60 52.76 o 12 2 0 682.82 695.28 56.16 o 13 2 0 465.69 396.13 58.61 o 14 2 0 291.13 174.08 36.74 o 15 2 0 28.62 73.82 42.23 o 16 2 0 590.67 500.02 71.48 o 1 3 0 9100.84 8836.28 41.77 o 2 3 0 4413.01 4186.91 35.80 o 3 3 0 2124.36 2113.93 37.67 o 4 3 0 1389.24 1279.42 31.70 o 5 3 0 153.74 93.36 25.62 o 6 3 0 57493.87 57390.63 144.02 o 7 3 0 1.85 10.88 7.49 o 8 3 0 12700.64 12392.72 98.16 o 9 3 0 939.49 911.13 55.92 o 10 3 0 591.62 501.31 44.11 o 11 3 0 76.02 67.27 28.55 o 12 3 0 744.21 679.61 61.89 o 13 3 0 996.61 894.99 73.82 o 14 3 0 5.45 23.16 27.14 o 15 3 0 671.61 570.69 83.88 o 16 3 0 1903.03 2121.30 137.47 o 0 4 0 34545.33 33447.53 82.01 o 1 4 0 5.43 11.70 7.25 o 2 4 0 11303.42 10776.71 57.33 o 3 4 0 13854.11 14658.39 72.89 o 4 4 0 3652.96 3703.38 50.77 o 5 4 0 7639.36 7500.59 63.64 o 6 4 0 3694.48 3803.64 58.38 o 7 4 0 11833.93 12117.56 106.81 o 8 4 0 9667.59 9393.87 96.99 o 9 4 0 4724.68 4832.12 87.63 o 10 4 0 966.89 933.13 57.44 o 11 4 0 2480.58 2387.69 89.97 o 12 4 0 370.03 329.22 50.31 o 13 4 0 1154.73 1078.55 77.45 o 14 4 0 4992.14 5298.80 140.51 o 15 4 0 349.54 375.66 75.46 o 1 5 0 2517.28 2352.71 33.11 o 2 5 0 17529.98 17334.46 78.50 o 3 5 0 1922.95 1915.98 41.18 o 4 5 0 17909.50 17517.79 88.33 o 5 5 0 1129.58 1048.72 43.64 o 6 5 0 73.07 60.25 21.88 o 7 5 0 258.54 187.54 30.77 o 8 5 0 137.24 90.08 25.50 o 9 5 0 83.99 58.96 19.77 o 10 5 0 9805.06 9806.03 128.69 o 11 5 0 85.82 64.23 30.77 o 12 5 0 5169.13 5434.98 129.51 o 13 5 0 618.75 558.40 63.76 o 14 5 0 444.36 381.39 63.29 o 0 6 0 14238.25 14794.22 104.01 o 1 6 0 264.85 180.75 32.99 o 2 6 0 2090.19 1962.66 43.40 o 3 6 0 2923.68 2993.24 55.92 o 4 6 0 4329.92 4380.30 65.87 o 5 6 0 4235.79 4200.01 74.29 o 6 6 0 3973.08 3970.12 69.03 o 7 6 0 4487.24 4415.86 88.68 o 8 6 0 2927.00 2975.92 85.05 o 9 6 0 3113.83 3263.72 96.17 o 10 6 0 4215.01 4380.41 95.11 o 11 6 0 4661.65 4892.37 121.91 o 12 6 0 266.69 111.14 31.94 o 13 6 0 516.47 390.75 71.72 o 14 6 0 363.44 263.11 45.63 o 1 7 0 2.41 6.32 16.03 o 2 7 0 4917.51 5003.75 89.26 o 3 7 0 141.68 110.21 35.10 o 4 7 0 112.29 140.98 37.44 o 5 7 0 11.93 31.82 20.01 o 6 7 0 10365.65 11148.28 129.63 o 7 7 0 131.26 180.75 45.98 o 8 7 0 12635.14 13157.03 144.37 o 9 7 0 228.25 168.23 43.99 o 10 7 0 255.46 273.41 41.06 o 11 7 0 41.01 32.41 21.76 o 12 7 0 174.70 87.86 41.65 o 13 7 0 44.81 75.23 29.60 o 0 8 0 4132.79 4213.82 95.93 o 1 8 0 13.73 14.86 19.65 o 2 8 0 223.20 196.20 34.40 o 3 8 0 1013.43 975.13 53.82 o 4 8 0 6556.49 6845.90 106.23 o 5 8 0 1617.10 1670.06 66.57 o 6 8 0 3271.86 3167.32 91.25 o 7 8 0 4370.69 4600.83 105.64 o 8 8 0 693.40 687.44 61.30 o 9 8 0 1714.77 1729.73 85.52 o 10 8 0 2026.12 2112.29 95.11 o 11 8 0 1444.00 1352.43 94.18 o 12 8 0 187.83 119.92 36.85 o 1 9 0 54.37 47.38 25.50 o 2 9 0 7546.29 8010.44 125.88 o 3 9 0 69.74 48.79 24.33 o 4 9 0 4705.10 4944.08 107.28 o 5 9 0 443.26 388.53 44.92 o 6 9 0 17.62 29.25 24.22 o 7 9 0 10.06 31.47 28.90 o 8 9 0 5.21 7.14 21.41 o 9 9 0 8.27 40.71 38.96 o 10 9 0 2678.78 2840.56 128.69 o 0 10 0 7152.86 7779.26 144.95 o 1 10 0 2.52 16.14 21.41 o 2 10 0 2344.26 2341.94 91.14 o 3 10 0 785.05 619.82 69.73 o 4 10 0 623.18 496.40 56.16 o 5 10 0 376.64 259.72 53.58 o 6 10 0 62.76 5.73 25.04 o 7 10 0 769.14 577.71 60.25 o 8 10 0 1837.46 1768.80 104.94 o 1 11 0 1416.13 1396.77 85.64 o 2 11 0 1451.33 1343.07 80.26 o 3 11 0 720.79 683.12 79.09 o 4 11 0 0.60 47.73 27.49 o 5 11 0 411.24 358.11 54.28 o -15 0 1 8817.59 9392.35 167.42 o -13 0 1 3933.81 3821.07 115.24 o -11 0 1 32.26 38.84 22.35 o -9 0 1 251.72 229.89 30.89 o -7 0 1 2896.74 2960.95 44.11 o -5 0 1 1093.46 1005.19 31.59 o -3 0 1 32524.40 31635.21 69.61 o 3 0 1 4225.21 4246.69 34.40 o 5 0 1 76.79 40.48 17.55 o 7 0 1 14832.96 15261.36 100.50 o 9 0 1 7195.72 7590.44 81.43 o 11 0 1 5587.70 5600.40 105.06 o 13 0 1 5545.11 5808.42 114.77 o 15 0 1 2072.34 2053.33 104.82 o -16 1 1 1668.11 1630.17 106.35 o -15 1 1 42.98 23.05 23.28 o -14 1 1 2942.50 2956.62 111.49 o -13 1 1 2664.20 2687.77 95.58 o -12 1 1 6851.06 7187.75 125.53 o -11 1 1 408.02 277.97 50.54 o -10 1 1 4255.85 3987.32 81.54 o -9 1 1 875.53 777.88 42.23 o -8 1 1 3203.32 3019.33 49.96 o -7 1 1 5140.89 5231.41 63.99 o -6 1 1 771.70 769.10 36.74 o -5 1 1 11876.16 12196.88 68.09 o -4 1 1 8033.63 8251.32 51.24 o -3 1 1 35170.78 34854.71 76.28 o -2 1 1 44432.43 45284.30 80.61 o 2 1 1 96864.79 90958.77 104.94 o 3 1 1 9109.10 8780.95 44.57 o 4 1 1 3719.20 3416.52 38.84 o 5 1 1 5916.79 5746.88 56.86 o 6 1 1 15797.53 15401.52 92.54 o 7 1 1 8004.82 8181.95 74.76 o 8 1 1 2421.35 2536.39 54.17 o 9 1 1 7731.16 7467.48 88.21 o 10 1 1 411.76 391.92 47.26 o 11 1 1 4891.37 4725.77 97.81 o 12 1 1 339.83 294.70 53.82 o 13 1 1 8.94 33.93 18.84 o 14 1 1 369.13 370.51 73.24 o 15 1 1 739.10 683.93 82.48 o 16 1 1 126.26 62.47 27.96 o -16 2 1 1.75 37.20 31.00 o -15 2 1 104.43 81.43 26.91 o -14 2 1 0.86 25.04 30.30 o -13 2 1 858.46 844.80 78.15 o -12 2 1 395.57 278.56 46.80 o -11 2 1 9170.75 9217.21 114.54 o -10 2 1 4059.51 3851.37 80.14 o -9 2 1 8618.11 8904.02 99.09 o -8 2 1 62.37 33.81 19.30 o -7 2 1 1161.17 979.11 43.40 o -6 2 1 2518.88 2682.98 47.97 o -5 2 1 24405.28 23934.79 96.17 o -4 2 1 5525.36 6145.82 52.06 o -3 2 1 2392.08 2495.67 35.80 o -2 2 1 2328.70 2120.95 28.66 o -1 2 1 6899.35 6838.76 36.50 o 0 2 1 1713.22 1835.02 24.45 o 1 2 1 36000.29 36789.52 75.23 o 2 2 1 61.79 36.74 12.17 o 3 2 1 36273.66 35927.76 80.26 o 4 2 1 8844.03 9297.00 50.54 o 5 2 1 46507.16 44512.63 105.53 o 6 2 1 462.73 456.62 34.98 o 7 2 1 3166.23 3390.08 63.41 o 8 2 1 3651.12 3694.02 64.70 o 9 2 1 1901.78 1829.17 57.56 o 10 2 1 387.43 391.34 41.65 o 11 2 1 254.41 235.74 49.25 o 12 2 1 1288.25 1249.47 69.84 o 13 2 1 1566.52 1365.53 92.54 o 14 2 1 15.28 39.08 29.13 o 15 2 1 463.95 379.52 57.09 o 16 2 1 59.92 19.30 33.23 o -16 3 1 833.35 831.70 86.57 o -15 3 1 0.20 57.79 40.01 o -14 3 1 1849.04 1832.21 95.11 o -13 3 1 1117.44 1061.58 82.01 o -12 3 1 665.76 644.86 58.85 o -11 3 1 66.07 48.08 27.38 o -10 3 1 4073.28 4014.93 78.97 o -9 3 1 21209.83 21476.33 142.03 o -8 3 1 2530.76 2497.43 65.16 o -7 3 1 25051.24 24796.09 127.76 o -6 3 1 2890.15 3091.28 52.76 o -5 3 1 9621.91 10280.08 71.37 o -4 3 1 216.69 225.56 23.28 o -3 3 1 1631.35 1745.99 33.46 o -2 3 1 9210.67 9221.65 49.60 o -1 3 1 216.23 158.88 16.50 o 0 3 1 7237.35 7278.89 47.62 o 1 3 1 24350.00 24203.41 75.34 o 2 3 1 14635.43 15058.74 62.01 o 3 3 1 61.04 95.11 17.67 o 4 3 1 11446.16 11829.41 65.98 o 5 3 1 29774.99 30070.21 97.69 o 6 3 1 18003.98 16932.83 72.18 o 7 3 1 14936.34 14558.59 102.84 o 8 3 1 4662.15 4544.55 78.27 o 9 3 1 53.00 22.81 17.67 o 10 3 1 517.63 431.93 48.67 o 11 3 1 531.95 445.86 54.87 o 12 3 1 170.07 84.35 30.77 o 13 3 1 618.42 559.69 65.05 o 14 3 1 148.04 135.48 42.47 o 15 3 1 3930.27 4088.28 134.31 o -15 4 1 3194.34 3359.77 124.13 o -14 4 1 204.37 175.25 48.90 o -13 4 1 2861.12 2892.51 109.27 o -12 4 1 186.21 105.53 37.67 o -11 4 1 315.30 271.77 50.89 o -10 4 1 771.68 707.57 59.31 o -9 4 1 578.87 515.93 45.98 o -8 4 1 9351.72 9758.65 110.79 o -7 4 1 13044.81 13280.81 111.61 o -6 4 1 6358.45 6550.73 81.54 o -5 4 1 4108.46 4010.13 51.01 o -4 4 1 8556.03 9095.54 72.77 o -3 4 1 291.75 518.51 30.18 o -2 4 1 5160.31 5204.04 44.92 o -1 4 1 37874.62 37161.20 87.98 o 0 4 1 132.15 104.94 22.70 o 1 4 1 12061.33 11655.67 67.50 o 2 4 1 603.99 663.34 26.21 o 3 4 1 12958.63 13604.99 70.55 o 4 4 1 2865.54 3082.62 50.19 o 5 4 1 504.92 505.99 34.63 o 6 4 1 2074.77 2008.87 44.81 o 7 4 1 7172.62 6923.93 84.94 o 8 4 1 5165.55 5351.91 91.37 o 9 4 1 7284.03 7256.78 102.02 o 10 4 1 1034.42 1050.59 55.81 o 11 4 1 4.61 20.01 22.11 o 12 4 1 1678.08 1653.10 81.31 o 13 4 1 3761.42 3942.98 121.67 o 14 4 1 925.90 892.18 87.16 o 15 4 1 527.63 448.66 70.43 o -15 5 1 18.96 24.57 41.65 o -14 5 1 390.29 338.69 57.44 o -13 5 1 2742.12 2684.38 107.16 o -12 5 1 575.02 487.04 61.77 o -11 5 1 5709.29 5778.23 112.66 o -10 5 1 93.41 56.86 22.93 o -9 5 1 87.60 50.07 23.16 o -8 5 1 113.66 76.28 26.09 o -7 5 1 259.27 264.05 37.79 o -6 5 1 57.70 68.79 26.09 o -5 5 1 30815.87 30597.37 120.38 o -4 5 1 276.76 305.35 32.76 o -3 5 1 39339.36 38698.24 120.27 o -2 5 1 1074.02 1013.62 30.77 o -1 5 1 23719.26 23473.62 83.65 o 0 5 1 2.64 5.73 8.31 o 1 5 1 8050.21 8275.07 65.16 o 2 5 1 1251.09 1128.62 30.65 o 3 5 1 130.62 105.06 21.53 o 4 5 1 1983.00 2030.51 46.68 o 5 5 1 5155.35 5196.78 66.80 o 6 5 1 667.64 618.54 37.44 o 7 5 1 151.20 120.15 29.13 o 8 5 1 1234.34 1226.89 61.89 o 9 5 1 4196.96 4233.35 88.45 o 10 5 1 0.51 35.33 23.52 o 11 5 1 11094.46 11577.76 161.33 o 12 5 1 166.38 164.72 42.47 o 13 5 1 1664.58 1494.81 77.92 o 14 5 1 20.14 57.56 35.92 o -14 6 1 0.58 34.16 34.63 o -13 6 1 8.77 14.27 27.61 o -12 6 1 185.88 124.25 38.37 o -11 6 1 3172.33 3404.23 107.98 o -10 6 1 1281.19 1212.50 74.06 o -9 6 1 4007.73 4195.45 105.06 o -8 6 1 3528.10 3545.09 87.63 o -7 6 1 1262.67 1287.03 61.89 o -6 6 1 2066.04 2105.04 77.45 o -5 6 1 5800.55 5885.05 87.63 o -4 6 1 6733.86 6698.14 80.49 o -3 6 1 811.56 710.14 40.83 o -2 6 1 4902.75 4871.54 71.48 o -1 6 1 8003.91 7992.19 82.25 o 0 6 1 244.16 191.28 30.65 o 1 6 1 264.28 246.27 31.82 o 2 6 1 4482.19 4346.02 65.87 o 3 6 1 14550.70 14510.28 95.58 o 4 6 1 795.74 712.95 42.94 o 5 6 1 7594.62 7568.33 94.76 o 6 6 1 476.72 424.91 43.64 o 7 6 1 562.86 533.37 50.31 o 8 6 1 3596.67 3561.00 81.78 o 9 6 1 910.45 897.45 61.07 o 10 6 1 4774.38 4943.96 108.80 o 11 6 1 59.35 55.69 24.22 o 12 6 1 1665.37 1599.51 84.12 o 13 6 1 1979.22 2017.53 100.15 o 14 6 1 787.53 699.96 76.04 o -13 7 1 536.62 465.39 72.54 o -12 7 1 23.48 27.03 26.79 o -11 7 1 76.83 72.65 38.02 o -10 7 1 459.07 436.26 58.61 o -9 7 1 9729.65 10436.73 142.61 o -8 7 1 43.20 9.71 20.36 o -7 7 1 14821.76 16016.31 165.78 o -6 7 1 1.24 15.91 19.19 o -5 7 1 3820.21 4020.31 80.02 o -4 7 1 13.59 23.52 16.38 o -3 7 1 6.21 3.51 13.92 o -2 7 1 1307.95 1325.05 48.43 o -1 7 1 8963.48 9200.25 101.90 o 0 7 1 72.75 54.40 18.84 o 1 7 1 17011.46 17499.19 126.94 o 2 7 1 11.32 10.65 11.82 o 3 7 1 4859.24 4740.63 74.87 o 4 7 1 367.34 318.69 41.77 o 5 7 1 4909.27 5003.16 92.89 o 6 7 1 3.65 29.72 16.96 o 7 7 1 7013.26 7315.86 115.24 o 8 7 1 594.94 521.08 51.71 o 9 7 1 301.26 287.80 48.55 o 10 7 1 39.16 48.43 27.73 o 11 7 1 7.46 32.17 25.15 o 12 7 1 22.95 48.08 33.23 o 13 7 1 1353.32 1393.61 109.04 o -12 8 1 127.59 91.14 34.98 o -11 8 1 1574.87 1446.14 108.80 o -10 8 1 348.40 357.88 52.41 o -9 8 1 843.65 771.33 77.33 o -8 8 1 1104.45 1174.01 81.66 o -7 8 1 1155.52 1071.06 68.67 o -6 8 1 3783.50 3792.88 92.66 o -5 8 1 4469.99 4673.24 104.94 o -4 8 1 2794.78 2817.40 76.51 o -3 8 1 164.37 99.91 24.80 o -2 8 1 2362.04 2219.45 74.06 o -1 8 1 5578.11 5661.47 89.38 o 0 8 1 1179.22 1146.52 57.44 o 1 8 1 87.78 64.70 22.81 o 2 8 1 18.82 21.76 19.77 o 3 8 1 3316.49 3276.13 90.67 o 4 8 1 770.03 765.01 57.91 o 5 8 1 3298.29 3236.58 78.38 o 6 8 1 1860.44 1797.58 69.96 o 7 8 1 752.24 711.78 56.39 o 8 8 1 1098.73 1142.54 80.14 o 9 8 1 1935.15 1923.93 86.93 o 10 8 1 1425.05 1460.18 96.99 o 11 8 1 556.84 428.42 52.65 o -10 9 1 105.82 20.59 37.55 o -9 9 1 47.56 19.65 25.74 o -8 9 1 119.08 109.04 36.38 o -7 9 1 8.02 53.23 29.01 o -6 9 1 4.24 10.76 23.28 o -5 9 1 5290.95 5419.53 113.37 o -4 9 1 77.00 48.20 19.77 o -3 9 1 11286.16 11792.09 143.32 o -2 9 1 432.15 354.37 44.34 o -1 9 1 594.57 535.71 48.67 o 0 9 1 559.14 526.35 49.72 o 1 9 1 872.97 847.72 58.38 o 2 9 1 1995.58 1961.95 78.62 o 3 9 1 32.52 21.06 21.76 o 4 9 1 2523.86 2551.24 89.15 o 5 9 1 292.98 246.27 46.45 o 6 9 1 609.85 585.31 60.60 o 7 9 1 651.07 487.15 56.04 o 8 9 1 1029.62 1062.29 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