#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/48/2224876.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_2224876_Fobs loop_ _publ_author_name 'Wang, Zhaodong' 'Powell, Douglas R.' 'Houser, Robert P.' _publ_section_title ; Bis{2-hydroxy-N-[2-(2-pyridyl)ethyl]benzamide}copper(I) tetrafluoridoborate ; _journal_coeditor_code BT5166 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m173 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.988 _cell_angle_gamma 90.000 _cell_length_a 21.9430 _cell_length_b 17.5860 _cell_length_c 14.6070 _exptl_crystal_F_000 2608.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bt5166Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06240 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.36 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 132202.27 117603.34 554.02 o 4 0 0 49218.92 48841.69 240.81 o 6 0 0 43267.36 40403.09 249.51 o 8 0 0 1127.04 2434.43 70.80 o 10 0 0 20969.22 18572.25 213.08 o 12 0 0 140.01 385.84 40.33 o 14 0 0 15671.20 15172.53 227.98 o 16 0 0 17023.41 15965.06 359.04 o 18 0 0 2255.06 2594.82 161.30 o 20 0 0 314.00 752.44 104.02 o 22 0 0 16562.91 15755.64 432.13 o 24 0 0 29260.58 29110.54 617.26 o 1 1 0 110.99 24.75 5.50 o 3 1 0 222.11 199.34 10.54 o 5 1 0 20.00 55.22 10.54 o 7 1 0 126.70 124.18 14.43 o 9 1 0 3.51 9.62 13.29 o 11 1 0 0.29 -0.46 14.89 o 13 1 0 29.58 35.74 19.02 o 15 1 0 41.25 54.76 21.77 o 17 1 0 37.74 44.68 34.83 o 19 1 0 0.75 9.85 39.41 o 21 1 0 36.67 -12.14 45.37 o 23 1 0 11.36 10.77 46.28 o 25 1 0 26.23 14.89 51.32 o 0 2 0 66657.30 66207.39 321.46 o 2 2 0 46197.16 49933.24 174.36 o 4 2 0 76793.52 81055.93 237.14 o 6 2 0 324.35 277.93 18.10 o 8 2 0 17595.10 16919.82 133.58 o 10 2 0 62174.66 67748.92 296.94 o 12 2 0 34866.93 32099.45 221.10 o 14 2 0 5591.18 4558.40 90.73 o 16 2 0 7525.42 7090.21 142.06 o 18 2 0 12564.43 12409.99 240.35 o 20 2 0 7279.74 7447.19 200.25 o 22 2 0 18642.42 18495.50 331.77 o 24 2 0 1916.23 2016.05 124.87 o 1 3 0 11.03 9.62 6.64 o 3 3 0 28.53 32.76 9.62 o 5 3 0 829.92 801.01 29.10 o 7 3 0 1498.85 1444.62 39.41 o 9 3 0 438.20 437.62 26.81 o 11 3 0 47.41 48.57 16.96 o 13 3 0 1.52 3.44 17.41 o 15 3 0 46.80 34.60 26.81 o 17 3 0 153.40 120.06 39.18 o 19 3 0 56.27 34.83 38.49 o 21 3 0 0.33 -2.06 41.47 o 23 3 0 1.24 13.52 48.80 o 25 3 0 51.79 89.13 56.14 o 0 4 0 34163.02 37581.90 277.01 o 2 4 0 503.66 460.31 16.27 o 4 4 0 3004.10 2800.34 46.28 o 6 4 0 3011.88 2702.96 56.36 o 8 4 0 56280.00 58124.16 263.49 o 10 4 0 49003.17 51494.48 269.91 o 12 4 0 12422.50 12260.83 142.06 o 14 4 0 35288.38 34768.96 255.47 o 16 4 0 14990.99 15037.11 249.51 o 18 4 0 8421.61 8844.15 205.52 o 20 4 0 3967.62 3605.48 142.74 o 22 4 0 9929.83 8901.89 232.79 o 24 4 0 5132.06 5177.95 191.09 o 1 5 0 1892.98 1761.96 36.43 o 3 5 0 2058.44 2030.03 37.81 o 5 5 0 722.99 683.47 25.43 o 7 5 0 90.27 84.55 17.41 o 9 5 0 888.30 886.25 41.01 o 11 5 0 1607.34 1613.71 59.11 o 13 5 0 713.18 679.35 44.45 o 15 5 0 61.66 55.91 34.37 o 17 5 0 498.71 469.01 55.68 o 19 5 0 746.88 740.98 72.17 o 21 5 0 619.95 547.83 69.65 o 23 5 0 143.69 126.48 54.07 o 25 5 0 57.55 4.58 50.41 o 0 6 0 23268.38 25267.92 275.18 o 2 6 0 441.76 671.10 20.62 o 4 6 0 99907.28 104697.54 316.65 o 6 6 0 4064.06 3717.29 65.07 o 8 6 0 7613.07 6828.78 96.46 o 10 6 0 31544.19 31136.21 241.50 o 12 6 0 3800.93 3510.85 89.13 o 14 6 0 15930.79 15683.01 239.20 o 16 6 0 3906.37 3895.55 130.83 o 18 6 0 7723.54 8220.02 200.71 o 20 6 0 6412.67 6189.53 185.36 o 22 6 0 2893.09 3146.09 143.89 o 24 6 0 282.09 313.67 68.74 o 1 7 0 4111.95 3962.22 59.34 o 3 7 0 12123.75 12103.42 96.92 o 5 7 0 1743.83 1677.41 43.53 o 7 7 0 234.93 223.17 22.00 o 9 7 0 2969.89 2859.00 67.82 o 11 7 0 3308.53 2995.78 74.92 o 13 7 0 3224.43 2866.79 78.13 o 15 7 0 461.75 538.44 48.34 o 17 7 0 492.23 503.38 51.32 o 19 7 0 318.55 345.29 58.43 o 21 7 0 763.22 882.81 82.94 o 23 7 0 1436.67 1579.34 110.44 o 0 8 0 1343.80 1160.28 72.17 o 2 8 0 26844.76 26990.92 181.01 o 4 8 0 1507.46 1477.61 38.49 o 6 8 0 361.48 238.75 22.45 o 8 8 0 39578.10 40330.00 246.08 o 10 8 0 24.80 55.22 21.08 o 12 8 0 17708.67 16423.54 180.55 o 14 8 0 7700.36 7514.32 150.30 o 16 8 0 4646.45 4277.96 121.89 o 18 8 0 1340.02 1394.44 77.67 o 20 8 0 28.46 28.87 46.97 o 22 8 0 826.81 939.86 88.90 o 1 9 0 7966.06 8040.16 88.90 o 3 9 0 13224.16 13680.93 105.85 o 5 9 0 187.82 140.91 18.56 o 7 9 0 200.69 159.24 22.22 o 9 9 0 8122.69 7814.93 116.39 o 11 9 0 5694.15 5241.65 102.42 o 13 9 0 12623.77 12557.54 190.17 o 15 9 0 2761.66 2635.14 96.00 o 17 9 0 16.81 6.19 32.76 o 19 9 0 2421.04 2288.48 101.04 o 21 9 0 2776.96 2717.17 133.58 o 23 9 0 1102.10 1048.93 96.46 o 0 10 0 7559.04 7162.61 191.09 o 2 10 0 5.57 12.14 15.35 o 4 10 0 24364.89 26519.84 163.14 o 6 10 0 6869.19 6662.90 94.40 o 8 10 0 159.41 125.79 22.00 o 10 10 0 4811.39 4679.15 96.23 o 12 10 0 1232.74 1132.56 54.53 o 14 10 0 621.66 652.77 54.30 o 16 10 0 18358.87 17664.70 248.60 o 18 10 0 793.44 776.73 73.55 o 20 10 0 1978.30 2015.14 135.87 o 22 10 0 112.96 187.19 71.72 o 1 11 0 5216.21 4961.20 119.83 o 3 11 0 8140.25 8323.81 156.72 o 5 11 0 7350.29 6992.83 146.41 o 7 11 0 2732.28 2364.32 75.84 o 9 11 0 3758.67 3573.63 97.15 o 11 11 0 9376.60 9318.20 162.68 o 13 11 0 12004.21 11357.17 216.06 o 15 11 0 620.64 578.76 62.32 o 17 11 0 1342.68 1225.12 87.30 o 19 11 0 4160.31 3933.81 150.99 o 21 11 0 1717.60 1869.64 135.87 o 0 12 0 58.28 90.96 43.08 o 2 12 0 699.98 620.69 50.41 o 4 12 0 2993.22 3196.50 104.94 o 6 12 0 4391.08 4639.74 126.93 o 8 12 0 988.81 985.92 65.30 o 10 12 0 124.74 95.09 36.20 o 12 12 0 9053.90 9219.45 236.45 o 14 12 0 4017.53 3935.19 164.05 o 16 12 0 76.68 115.94 55.45 o 18 12 0 581.72 525.15 78.59 o 20 12 0 98.72 65.30 78.82 o 1 13 0 14283.79 13417.21 213.54 o 3 13 0 2761.70 2630.56 99.21 o 5 13 0 6247.03 6224.13 151.45 o 7 13 0 4512.81 4209.22 127.62 o 9 13 0 4945.91 4909.42 126.93 o 11 13 0 8261.66 8154.95 186.05 o 13 13 0 7646.77 7625.44 227.06 o 15 13 0 944.86 978.13 95.54 o 17 13 0 1530.98 1542.23 118.00 o 19 13 0 2904.16 2828.98 159.01 o 0 14 0 437.32 397.53 66.90 o 2 14 0 101.38 116.39 37.81 o 4 14 0 1654.58 1599.51 85.23 o 6 14 0 6846.95 6746.99 166.11 o 8 14 0 111.55 102.88 39.18 o 10 14 0 2440.95 2118.47 101.96 o 12 14 0 4023.41 4100.61 171.84 o 14 14 0 702.03 529.05 76.53 o 16 14 0 2002.70 1999.10 133.58 o 18 14 0 296.57 296.26 74.92 o 1 15 0 15586.23 15070.11 247.91 o 3 15 0 2841.23 2732.06 109.75 o 5 15 0 3322.25 3389.42 124.64 o 7 15 0 3674.66 3798.17 133.12 o 9 15 0 9184.32 9055.86 206.44 o 11 15 0 1567.08 1585.76 114.79 o 13 15 0 580.70 688.74 83.40 o 15 15 0 5579.01 5679.73 217.21 o 17 15 0 1879.04 2223.18 148.01 o 0 16 0 182.41 158.78 58.66 o 2 16 0 512.97 472.22 55.45 o 4 16 0 2705.60 2538.00 112.04 o 6 16 0 18.67 10.08 38.26 o 8 16 0 9505.60 9076.94 212.40 o 10 16 0 434.76 406.01 60.95 o 12 16 0 1578.19 1698.49 123.04 o 14 16 0 2619.81 2633.08 155.80 o 16 16 0 1291.65 1469.37 125.10 o 1 17 0 13475.93 12800.19 248.83 o 3 17 0 160.66 169.09 47.20 o 5 17 0 1519.03 1683.82 97.84 o 7 17 0 1877.68 2064.63 108.83 o 9 17 0 9585.69 9443.53 226.83 o 11 17 0 6074.06 6180.82 225.92 o 13 17 0 27.55 -24.06 54.76 o 15 17 0 1154.86 1341.06 121.21 o 0 18 0 10.20 -53.39 53.39 o 2 18 0 198.02 150.08 50.41 o 4 18 0 196.56 169.78 49.95 o 6 18 0 42.85 105.17 45.37 o 8 18 0 23.46 22.22 47.43 o 10 18 0 1658.98 1506.94 122.58 o 12 18 0 1349.66 1262.24 120.06 o 14 18 0 1406.42 1516.79 127.85 o 1 19 0 2976.59 2764.14 130.83 o 3 19 0 18.82 7.33 43.08 o 5 19 0 1386.43 1351.60 97.61 o 7 19 0 669.20 723.11 79.51 o 9 19 0 5040.27 5021.46 211.71 o 11 19 0 3286.67 3159.61 177.80 o 0 20 0 136.97 99.44 78.36 o 2 20 0 298.63 277.47 62.78 o 4 20 0 25.19 32.76 52.24 o 6 20 0 29.31 28.18 48.57 o 8 20 0 1251.96 1286.53 103.33 o 1 21 0 1691.84 1689.32 115.02 o 3 21 0 56.91 92.57 57.97 o 5 21 0 253.19 357.43 70.34 o -25 1 1 4.81 -19.25 42.85 o -25 1 1 6.86 -1.15 41.93 o -23 1 1 47.82 54.76 40.10 o -23 1 1 68.12 95.32 47.20 o -21 1 1 0.23 -0.46 32.99 o -21 1 1 0.16 -6.19 32.76 o -19 1 1 373.74 341.85 54.30 o -19 1 1 532.45 468.10 59.11 o -17 1 1 1133.73 1099.56 60.95 o -17 1 1 1615.18 1636.17 89.36 o -15 1 1 2043.22 1932.88 70.80 o -15 1 1 1434.18 1395.59 55.22 o -13 1 1 440.61 482.76 30.47 o -13 1 1 309.27 374.85 29.10 o -11 1 1 13780.74 14497.53 142.06 o -11 1 1 19632.93 20475.12 157.41 o -9 1 1 8970.27 9778.28 105.40 o -9 1 1 12779.62 13421.11 114.10 o -7 1 1 2271.01 2463.99 47.43 o -7 1 1 3235.43 3377.73 49.95 o -5 1 1 1060.68 1192.81 28.64 o -5 1 1 1511.12 1628.61 28.41 o -3 1 1 1559.02 1581.41 25.43 o -3 1 1 2221.08 2134.28 32.31 o 1 1 1 4.48 5.27 3.44 o 1 1 1 6.38 2.52 2.98 o 3 1 1 9797.21 10505.75 80.65 o 3 1 1 13957.74 14854.96 88.44 o 5 1 1 36.20 60.95 11.23 o 5 1 1 25.41 39.41 8.02 o 7 1 1 17507.20 18301.89 123.50 o 7 1 1 24941.88 25944.97 162.68 o 9 1 1 277.08 256.39 22.22 o 9 1 1 194.49 194.30 19.02 o 11 1 1 15066.48 16185.48 157.64 o 11 1 1 10575.46 11216.49 120.98 o 13 1 1 5737.91 5419.22 98.98 o 13 1 1 4027.55 3720.96 76.07 o 15 1 1 11.94 20.62 18.10 o 15 1 1 8.38 23.37 24.52 o 17 1 1 15.62 42.85 29.56 o 17 1 1 22.25 30.24 30.02 o 19 1 1 182.59 146.18 43.08 o 19 1 1 260.13 279.30 53.61 o 21 1 1 28.20 33.45 38.03 o 21 1 1 40.18 78.59 42.85 o 23 1 1 476.42 551.73 76.07 o 23 1 1 334.41 352.62 67.82 o 25 1 1 413.98 628.03 87.98 o 25 1 1 290.58 453.66 78.59 o -26 2 1 8.41 -3.67 43.30 o -26 2 1 11.98 6.42 42.16 o -24 2 1 196.29 178.95 55.22 o -24 2 1 279.65 258.91 61.86 o -22 2 1 74.36 82.26 40.33 o -22 2 1 105.94 106.77 43.30 o -20 2 1 2.34 -0.23 29.79 o -20 2 1 1.64 4.35 32.08 o -18 2 1 1425.54 1459.28 85.23 o -18 2 1 2030.92 1990.62 99.67 o -16 2 1 1294.60 1175.17 74.01 o -16 2 1 908.70 915.12 47.66 o -14 2 1 255.82 237.83 25.89 o -14 2 1 179.57 192.01 26.81 o -12 2 1 292.78 299.69 26.58 o -12 2 1 417.12 375.99 26.58 o -10 2 1 930.43 843.40 35.74 o -10 2 1 1325.54 1092.23 36.66 o -8 2 1 5995.63 5997.07 80.19 o -8 2 1 8541.77 8259.66 86.15 o -6 2 1 5093.62 4899.80 57.74 o -6 2 1 3575.31 3640.08 54.99 o -4 2 1 169.73 194.30 13.06 o -4 2 1 241.81 242.87 12.60 o -2 2 1 251.44 268.07 10.31 o -2 2 1 176.49 184.90 9.16 o 0 2 1 977.51 1027.85 17.41 o 0 2 1 1392.62 1437.98 24.29 o 2 2 1 215.55 231.64 11.91 o 2 2 1 151.30 166.11 9.62 o 4 2 1 1178.89 1108.73 25.66 o 4 2 1 1679.52 1559.64 33.68 o 6 2 1 8056.19 8053.67 86.84 o 6 2 1 5654.80 5640.78 65.99 o 8 2 1 1863.44 1636.85 41.01 o 8 2 1 2654.77 2406.71 54.30 o 10 2 1 258.56 201.40 21.31 o 10 2 1 368.36 322.61 25.66 o 12 2 1 601.17 659.87 36.43 o 12 2 1 421.97 423.42 29.56 o 14 2 1 550.42 552.87 37.35 o 14 2 1 386.35 390.88 37.58 o 16 2 1 1981.04 1949.15 78.82 o 16 2 1 1390.53 1395.59 81.80 o 18 2 1 452.97 497.43 61.86 o 18 2 1 645.33 662.62 65.99 o 20 2 1 2.38 21.31 32.31 o 20 2 1 1.67 -13.29 31.39 o 22 2 1 228.34 210.33 55.22 o 22 2 1 160.28 152.83 49.03 o 24 2 1 51.76 55.22 45.14 o 24 2 1 36.33 -1.15 41.24 o -25 3 1 18.68 41.93 43.76 o -25 3 1 13.11 6.19 39.18 o -23 3 1 314.22 343.68 64.38 o -23 3 1 447.66 557.23 76.99 o -21 3 1 1544.14 1498.92 96.23 o -21 3 1 2199.87 1931.97 109.29 o -19 3 1 154.56 102.42 38.95 o -19 3 1 108.49 96.00 37.12 o -17 3 1 516.87 501.55 46.05 o -17 3 1 736.37 629.17 59.80 o -15 3 1 1484.36 1267.51 60.49 o -15 3 1 1041.90 980.65 48.12 o -13 3 1 1902.85 1851.31 58.66 o -13 3 1 2710.92 2559.76 64.15 o -11 3 1 6.57 2.52 11.23 o -11 3 1 4.61 -0.23 12.60 o -9 3 1 2648.81 2831.73 59.80 o -9 3 1 3773.67 3969.10 65.99 o -7 3 1 66.61 75.38 11.46 o -7 3 1 46.75 60.49 12.37 o -5 3 1 20382.50 19770.11 116.62 o -5 3 1 14306.88 14606.82 105.85 o -3 3 1 2.27 11.91 5.96 o -3 3 1 1.59 6.87 5.96 o -1 3 1 375.79 323.29 11.46 o -1 3 1 263.78 233.71 13.06 o 1 3 1 6471.66 7102.81 55.45 o 1 3 1 4542.58 4911.02 45.82 o 3 3 1 5508.61 5470.54 59.11 o 3 3 1 3866.60 3843.54 47.89 o 5 3 1 2204.21 2123.05 40.78 o 5 3 1 3140.26 2932.77 51.32 o 7 3 1 10023.80 10059.42 105.63 o 7 3 1 7035.90 7147.03 82.94 o 9 3 1 17898.16 19103.82 161.53 o 9 3 1 12563.07 13226.13 123.73 o 11 3 1 257.79 269.68 24.06 o 11 3 1 367.27 390.65 30.02 o 13 3 1 845.83 833.09 43.76 o 13 3 1 593.71 596.87 43.30 o 15 3 1 15.67 2.06 18.79 o 15 3 1 22.32 -0.69 16.96 o 17 3 1 59.77 30.47 24.97 o 17 3 1 41.95 10.54 28.64 o 19 3 1 5040.89 4378.54 151.91 o 19 3 1 3538.30 3160.29 131.29 o 21 3 1 1616.37 1438.21 99.44 o 21 3 1 2302.78 2037.59 115.02 o 23 3 1 27.43 10.54 40.55 o 23 3 1 19.25 26.58 39.41 o -24 4 1 14.06 26.35 43.76 o -24 4 1 20.03 27.27 43.08 o -22 4 1 175.56 195.90 53.16 o -22 4 1 123.23 174.13 48.57 o -20 4 1 1642.45 1610.73 97.38 o -20 4 1 2339.93 2065.54 109.52 o -18 4 1 861.49 831.72 71.72 o -18 4 1 604.70 645.90 53.61 o -16 4 1 1142.53 1136.22 61.63 o -16 4 1 801.96 819.34 53.61 o -14 4 1 2260.85 2108.39 65.99 o -14 4 1 3220.95 2922.46 87.75 o -12 4 1 3821.98 3847.66 80.88 o -12 4 1 5445.04 5333.75 89.82 o -10 4 1 18822.84 19211.28 157.18 o -10 4 1 13212.12 14137.58 141.83 o -8 4 1 8441.67 8139.14 93.25 o -8 4 1 5925.38 5876.32 83.86 o -6 4 1 6276.02 6047.93 72.63 o -6 4 1 4405.26 4449.34 65.30 o -4 4 1 7508.70 7654.77 74.24 o -4 4 1 10697.38 10658.34 85.23 o -2 4 1 1039.77 1225.12 25.20 o -2 4 1 729.84 864.71 21.31 o 0 4 1 14895.27 16477.84 107.23 o 0 4 1 10455.28 11375.04 87.07 o 2 4 1 401.27 366.60 16.27 o 2 4 1 571.68 515.30 18.79 o 4 4 1 6714.96 7025.60 73.55 o 4 4 1 9566.56 9826.86 89.82 o 6 4 1 1846.48 1610.28 42.62 o 6 4 1 1296.08 1165.78 34.83 o 8 4 1 6711.06 6707.12 81.34 o 8 4 1 9561.01 9412.83 110.90 o 10 4 1 8409.33 8473.20 107.46 o 10 4 1 11980.48 12209.28 137.47 o 12 4 1 3092.70 2838.60 73.09 o 12 4 1 2170.83 2015.37 57.97 o 14 4 1 1486.21 1362.59 56.59 o 14 4 1 1043.20 990.04 55.68 o 16 4 1 2059.18 2013.30 82.94 o 16 4 1 1445.38 1396.96 84.09 o 18 4 1 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