#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217671.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_2217671_Fobs loop_ _publ_author_name 'Tr\'avn\'i\N)[N-(2-oxidobenzylidene)glycinato-\k^3^O,N,O']copper(II) hemihydrate ; _journal_coeditor_code TK2236 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m282 _journal_page_last m283 _journal_volume 64 _journal_year 2008 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.730 _cell_angle_gamma 90.000 _cell_length_a 10.0966 _cell_length_b 12.3483 _cell_length_c 28.8133 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file tk2236Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JV11 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 513.29 _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, -y, -z' 'x, -y, 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 16035.46 15810.38 1483.88 o 3 0 0 98.28 173.11 68.68 o 4 0 0 9287.82 9487.04 225.46 o 5 0 0 70.23 63.93 61.19 o 6 0 0 13451.43 13048.57 860.43 o 7 0 0 4.44 57.76 73.22 o 8 0 0 7317.64 7332.66 247.90 o 9 0 0 29.43 103.60 106.48 o 10 0 0 16366.65 17574.57 355.91 o 11 0 0 113.25 137.54 99.92 o 2 1 0 97.26 134.26 30.20 o 3 1 0 1540.97 1364.97 78.50 o 4 1 0 534.59 508.54 42.70 o 5 1 0 799.22 823.79 47.20 o 6 1 0 13.51 262.44 65.55 o 7 1 0 30627.72 32261.98 328.81 o 8 1 0 352.60 460.02 91.08 o 9 1 0 1986.00 2163.70 127.94 o 10 1 0 0.75 107.66 62.26 o 11 1 0 1499.01 1462.45 156.14 o 1 2 0 2145.75 2204.77 120.22 o 2 2 0 1842.06 1809.53 50.45 o 3 2 0 2247.68 2073.22 76.84 o 4 2 0 21.66 58.80 22.62 o 5 2 0 632.94 656.92 47.58 o 6 2 0 7729.28 8483.86 186.00 o 7 2 0 3674.30 3921.59 143.90 o 8 2 0 621.43 625.25 96.30 o 9 2 0 191.00 216.01 67.85 o 10 2 0 18.72 79.69 64.75 o 11 2 0 245.20 166.52 113.41 o 0 3 0 8587.99 8797.36 446.38 o 1 3 0 73.09 66.15 30.36 o 2 3 0 8982.78 8387.22 119.65 o 3 3 0 32.49 46.05 26.35 o 4 3 0 1939.92 1649.90 106.45 o 5 3 0 965.45 984.52 52.18 o 6 3 0 795.74 619.32 92.79 o 7 3 0 497.74 439.68 85.33 o 8 3 0 1120.28 1147.81 106.46 o 9 3 0 85.40 95.27 70.68 o 10 3 0 496.34 415.66 98.78 o 11 3 0 6.98 95.24 80.18 o 0 4 0 5309.22 5322.92 332.56 o 1 4 0 1601.32 1480.50 61.48 o 2 4 0 197.61 217.93 35.92 o 3 4 0 3522.45 2760.01 67.28 o 4 4 0 75.65 125.33 39.63 o 5 4 0 33.02 64.95 32.35 o 6 4 0 679.68 654.66 73.49 o 7 4 0 9394.07 9725.97 1316.29 o 8 4 0 343.99 288.71 84.18 o 9 4 0 2203.22 2479.09 221.55 o 10 4 0 15.94 97.82 69.80 o 11 4 0 14.70 69.81 79.76 o 0 5 0 35968.90 38393.05 2204.29 o 1 5 0 1235.01 1421.67 102.65 o 2 5 0 11.71 62.35 30.13 o 3 5 0 61.91 92.82 34.35 o 4 5 0 723.74 532.82 55.92 o 5 5 0 405.93 558.96 60.19 o 6 5 0 3312.51 3333.59 137.10 o 7 5 0 775.96 839.83 107.11 o 8 5 0 4969.25 4926.53 238.75 o 9 5 0 851.28 826.83 229.63 o 10 5 0 5861.84 6824.24 286.94 o 11 5 0 5.31 63.27 118.34 o 0 6 0 102.85 357.46 63.35 o 1 6 0 25089.79 28980.24 679.49 o 2 6 0 44.70 239.74 46.84 o 3 6 0 21409.60 20988.75 232.20 o 4 6 0 2.66 55.64 26.74 o 5 6 0 556.99 527.37 57.39 o 6 6 0 60.59 360.76 98.99 o 7 6 0 6424.95 6549.50 198.75 o 8 6 0 16.35 210.59 111.16 o 9 6 0 5.82 71.70 100.08 o 10 6 0 0.43 46.20 80.01 o 0 7 0 1636.89 1409.36 79.21 o 1 7 0 339.69 423.45 46.98 o 2 7 0 222.01 210.94 41.84 o 3 7 0 407.41 419.28 77.96 o 4 7 0 979.81 945.06 81.34 o 5 7 0 80.87 208.23 61.79 o 6 7 0 267.69 282.25 91.13 o 7 7 0 662.19 780.93 115.66 o 8 7 0 14.56 79.63 94.28 o 9 7 0 28.88 98.60 92.63 o 10 7 0 493.39 405.11 137.00 o 0 8 0 7635.57 7711.85 155.38 o 1 8 0 5.66 35.75 30.85 o 2 8 0 49.97 118.48 50.16 o 3 8 0 409.89 311.64 92.35 o 4 8 0 4413.67 4441.61 152.97 o 5 8 0 2499.69 2479.60 168.98 o 6 8 0 2471.93 3087.94 182.13 o 7 8 0 488.28 441.76 101.93 o 8 8 0 146.60 104.74 72.80 o 9 8 0 111.64 84.62 83.06 o 0 9 0 7520.42 7689.27 225.12 o 1 9 0 3914.08 3755.39 112.14 o 2 9 0 269.77 230.49 68.14 o 3 9 0 2256.41 2456.87 109.43 o 4 9 0 340.92 340.24 86.95 o 5 9 0 22.94 49.13 55.59 o 6 9 0 9.66 85.99 89.46 o 7 9 0 1068.50 906.42 121.21 o 8 9 0 280.95 269.82 95.14 o 9 9 0 491.83 426.79 146.47 o 0 10 0 2659.67 2641.58 190.05 o 1 10 0 4254.59 4326.87 135.02 o 2 10 0 812.51 747.09 104.93 o 3 10 0 2484.21 2617.81 115.99 o 4 10 0 657.02 499.74 96.06 o 5 10 0 322.85 510.54 146.88 o 6 10 0 6.11 328.75 243.38 o 7 10 0 2285.84 2411.99 243.34 o 8 10 0 15.10 71.65 73.03 o 0 11 0 1434.73 1594.77 157.63 o 1 11 0 2608.36 2449.90 119.12 o 2 11 0 129.80 215.85 76.40 o 3 11 0 41.56 90.03 58.08 o 4 11 0 55.89 100.12 71.84 o 5 11 0 20.28 101.58 102.25 o 6 11 0 1154.70 1408.45 210.41 o 7 11 0 250.45 290.77 121.03 o 0 12 0 6998.54 6683.39 244.11 o 1 12 0 79.56 124.03 73.73 o 2 12 0 30.55 92.81 67.23 o 3 12 0 14.23 165.65 109.08 o 4 12 0 858.93 643.00 110.75 o 5 12 0 0.49 106.70 87.72 o 6 12 0 904.44 845.80 176.50 o 0 13 0 110.40 247.60 126.38 o 1 13 0 973.37 1107.00 111.31 o 2 13 0 6.42 126.01 89.14 o 3 13 0 1818.63 1865.29 150.73 o 4 13 0 45.37 118.69 113.52 o 5 13 0 22.50 65.12 92.33 o 0 14 0 3941.35 3825.35 242.43 o 1 14 0 52.87 151.53 77.72 o 2 14 0 241.67 274.01 94.21 o 3 14 0 254.67 332.05 100.64 o -11 1 1 166.63 175.22 84.69 o -10 1 1 285.37 350.23 107.43 o -9 1 1 1028.22 1256.38 138.81 o -8 1 1 1326.72 1163.35 106.50 o -7 1 1 2062.63 2503.25 123.66 o -6 1 1 13176.51 13352.66 771.91 o -5 1 1 344.65 473.27 54.94 o -4 1 1 1011.14 1004.86 51.66 o -3 1 1 57.09 106.54 34.71 o -2 1 1 41.03 89.91 25.20 o 2 1 1 1077.49 1309.05 47.65 o 3 1 1 29.78 23.08 20.35 o 4 1 1 8055.28 7684.12 126.36 o 5 1 1 359.33 379.91 43.16 o 6 1 1 406.57 384.42 71.97 o 7 1 1 1099.20 1431.48 118.52 o 8 1 1 9182.91 9639.32 194.54 o 9 1 1 41.26 154.46 71.14 o 10 1 1 733.44 478.24 96.77 o 11 1 1 75.00 342.37 131.34 o -11 2 1 77.31 49.69 72.87 o -10 2 1 74.15 128.30 93.05 o -9 2 1 2991.93 3197.72 289.45 o -8 2 1 294.64 359.25 83.69 o -7 2 1 10211.20 10902.13 382.77 o -6 2 1 5243.51 5706.05 130.39 o -5 2 1 911.18 922.96 59.35 o -4 2 1 538.49 566.38 51.40 o -3 2 1 8042.72 7348.29 222.34 o -2 2 1 5335.47 5158.23 128.43 o -1 2 1 25.83 37.53 23.79 o 0 2 1 1653.45 1614.61 49.65 o 1 2 1 30775.23 31109.05 829.96 o 2 2 1 1337.06 1309.30 45.26 o 3 2 1 3501.51 3159.97 91.75 o 4 2 1 1295.34 1170.35 76.88 o 5 2 1 6653.91 5476.12 414.72 o 6 2 1 328.18 571.21 85.65 o 7 2 1 7852.27 8184.34 190.95 o 8 2 1 537.31 495.52 89.17 o 9 2 1 453.94 403.53 100.89 o 10 2 1 3.69 41.51 61.43 o 11 2 1 394.18 438.99 115.72 o -11 3 1 408.15 364.65 157.98 o -10 3 1 167.74 135.96 76.26 o -9 3 1 437.94 351.21 92.35 o -8 3 1 268.32 265.93 85.23 o -7 3 1 1.27 76.06 56.73 o -6 3 1 1909.57 1840.95 111.02 o -5 3 1 5219.03 5514.27 317.84 o -4 3 1 1909.39 1713.45 63.98 o -3 3 1 29.51 37.70 23.58 o -2 3 1 8748.70 8417.20 194.24 o -1 3 1 1611.09 1850.47 78.34 o 0 3 1 6671.41 7029.26 203.00 o 1 3 1 856.16 771.98 52.00 o 2 3 1 4011.33 4114.00 123.95 o 3 3 1 488.49 490.32 38.06 o 4 3 1 69.24 193.96 36.38 o 5 3 1 488.30 482.67 42.20 o 6 3 1 3.35 45.10 38.86 o 7 3 1 565.56 508.83 91.53 o 8 3 1 3237.82 3409.12 131.19 o 9 3 1 34.84 100.51 67.24 o 10 3 1 1529.72 1710.83 176.69 o 11 3 1 1.57 75.19 73.85 o -11 4 1 25.61 179.81 98.52 o -10 4 1 30.32 90.86 64.75 o -9 4 1 2629.33 2189.63 347.69 o -8 4 1 81.16 96.16 59.32 o -7 4 1 1606.49 1844.22 135.62 o -6 4 1 2583.97 2729.23 143.41 o -5 4 1 1136.19 1026.95 59.95 o -4 4 1 993.78 989.77 56.91 o -3 4 1 1637.88 1398.63 53.88 o -2 4 1 1621.26 1836.11 55.39 o -1 4 1 5538.76 5959.29 156.59 o 0 4 1 5708.27 5540.24 195.08 o 1 4 1 12490.37 12525.81 404.94 o 2 4 1 4640.08 4819.16 124.54 o 3 4 1 936.31 762.21 50.07 o 4 4 1 108.52 97.71 33.00 o 5 4 1 1049.72 1008.85 54.51 o 6 4 1 89.23 87.83 43.80 o 7 4 1 2835.44 2724.73 119.20 o 8 4 1 5.01 23.27 56.96 o 9 4 1 112.05 205.97 91.30 o 10 4 1 164.10 153.73 86.23 o 11 4 1 160.57 220.97 115.04 o -11 5 1 342.37 212.10 117.98 o -10 5 1 747.15 772.69 162.58 o -9 5 1 4317.79 4801.60 254.52 o -8 5 1 57.39 117.17 68.04 o -7 5 1 5699.49 6342.37 296.57 o -6 5 1 1053.63 1160.08 91.77 o -5 5 1 10745.64 10213.73 628.66 o -4 5 1 35.66 56.93 31.57 o -3 5 1 487.44 613.98 49.39 o -2 5 1 1472.87 1393.36 66.92 o -1 5 1 848.09 945.56 47.91 o 0 5 1 2358.07 2537.69 71.10 o 1 5 1 41021.93 44229.77 1270.84 o 2 5 1 1712.12 1841.52 89.40 o 3 5 1 5.75 45.48 33.40 o 4 5 1 1204.28 1271.55 63.46 o 5 5 1 2797.50 2771.17 148.26 o 6 5 1 58.97 143.13 61.44 o 7 5 1 4798.58 4927.70 154.57 o 8 5 1 1371.54 1358.47 135.70 o 9 5 1 375.79 251.19 85.32 o 10 5 1 88.15 183.47 96.53 o 11 5 1 212.50 218.76 121.12 o -10 6 1 970.04 869.27 177.52 o -9 6 1 3.64 69.98 99.50 o -8 6 1 28.58 233.29 131.31 o -7 6 1 57.06 93.12 62.17 o -6 6 1 13657.32 13313.53 213.28 o -5 6 1 84.35 104.81 45.13 o -4 6 1 2412.26 2445.09 82.63 o -3 6 1 30.12 197.30 52.92 o -2 6 1 36590.43 38719.61 386.75 o -1 6 1 51.76 171.46 35.32 o 0 6 1 37558.41 41057.20 816.39 o 1 6 1 145.98 377.75 76.88 o 2 6 1 9276.80 9387.38 256.72 o 3 6 1 29.77 263.76 71.53 o 4 6 1 1932.75 1729.58 72.59 o 5 6 1 56.34 49.51 32.54 o 6 6 1 244.18 272.37 68.38 o 7 6 1 9.34 121.12 57.48 o 8 6 1 13115.72 13557.57 353.08 o 9 6 1 142.00 162.53 102.84 o 10 6 1 468.88 387.70 143.86 o -10 7 1 44.93 110.71 95.00 o -9 7 1 1375.76 1366.58 191.87 o -8 7 1 69.99 130.34 102.18 o -7 7 1 16421.86 17134.66 694.65 o -6 7 1 178.41 184.76 70.25 o -5 7 1 4245.42 4059.24 179.31 o -4 7 1 0.21 36.89 35.50 o -3 7 1 9980.78 9360.84 163.39 o -2 7 1 0.63 48.00 25.43 o -1 7 1 13.53 55.33 24.58 o 0 7 1 65.24 142.90 32.20 o 1 7 1 25358.88 24754.07 452.40 o 2 7 1 15.37 39.84 30.91 o 3 7 1 2736.68 2375.02 83.49 o 4 7 1 12.38 65.83 38.05 o 5 7 1 7262.20 6950.35 216.04 o 6 7 1 67.11 65.85 59.34 o 7 7 1 10918.48 11012.58 264.27 o 8 7 1 35.98 57.89 81.98 o 9 7 1 1793.19 1534.57 187.85 o 10 7 1 82.45 103.83 101.42 o -10 8 1 1163.22 1317.25 194.44 o -9 8 1 56.59 146.32 97.35 o -8 8 1 260.03 304.49 118.54 o -7 8 1 140.74 83.15 92.57 o -6 8 1 18589.93 19337.55 321.26 o -5 8 1 1703.21 1707.87 104.28 o -4 8 1 3179.52 3093.80 139.70 o -3 8 1 506.40 459.77 83.57 o -2 8 1 3473.13 3251.96 109.40 o -1 8 1 12.21 28.05 30.10 o 0 8 1 20366.72 20530.35 266.95 o 1 8 1 26.20 66.22 31.97 o 2 8 1 1982.31 1866.58 113.94 o 3 8 1 137.37 114.34 64.67 o 4 8 1 22884.58 22815.39 735.43 o 5 8 1 1.33 42.14 63.76 o 6 8 1 3516.47 3822.52 165.18 o 7 8 1 0.76 41.98 78.55 o 8 8 1 2621.80 3018.65 221.83 o 9 8 1 75.07 110.98 97.59 o -9 9 1 1709.69 1998.94 228.47 o -8 9 1 419.41 352.84 91.47 o -7 9 1 61.61 122.20 80.03 o -6 9 1 475.04 509.48 144.82 o -5 9 1 130.83 110.65 67.73 o -4 9 1 2.34 34.20 41.80 o -3 9 1 1347.24 1438.24 101.88 o -2 9 1 2238.93 2238.16 105.13 o -1 9 1 1211.47 1224.67 88.85 o 0 9 1 4188.56 4153.10 131.51 o 1 9 1 5841.62 5742.17 164.69 o 2 9 1 23.06 51.80 39.39 o 3 9 1 1252.54 1194.21 109.86 o 4 9 1 398.00 374.70 83.75 o 5 9 1 35.55 92.14 68.69 o 6 9 1 172.57 107.60 80.78 o 7 9 1 2313.60 2354.52 157.35 o 8 9 1 1049.86 978.54 128.21 o 9 9 1 105.89 119.21 101.01 o -8 10 1 24.47 111.14 85.27 o -7 10 1 3243.34 3311.53 213.94 o -6 10 1 56.08 61.28 77.99 o -5 10 1 6029.42 6283.56 234.52 o -4 10 1 84.32 116.02 49.27 o -3 10 1 540.11 670.79 91.03 o -2 10 1 754.62 774.88 111.91 o -1 10 1 780.06 849.26 98.25 o 0 10 1 706.67 760.55 97.23 o 1 10 1 10570.41 10922.94 186.02 o 2 10 1 194.98 189.56 80.22 o 3 10 1 4587.22 4937.21 176.88 o 4 10 1 460.65 431.60 100.96 o 5 10 1 1303.97 1259.83 152.24 o 6 10 1 705.69 475.44 146.57 o 7 10 1 3483.94 3895.39 246.34 o 8 10 1 509.09 438.15 135.75 o -7 11 1 50.25 125.38 108.21 o -6 11 1 9694.36 10022.52 311.16 o -5 11 1 0.09 78.93 64.99 o -4 11 1 315.56 333.29 82.91 o -3 11 1 48.33 77.71 68.19 o -2 11 1 893.90 964.19 106.91 o -1 11 1 613.24 623.71 95.55 o 0 11 1 5160.62 5510.83 154.99 o 1 11 1 1.76 164.05 64.36 o 2 11 1 1776.56 1854.01 140.59 o 3 11 1 20.18 37.60 53.30 o 4 11 1 1329.96 1540.28 126.26 o 5 11 1 302.93 251.52 120.26 o 6 11 1 11.13 103.86 88.58 o 7 11 1 466.39 457.46 171.74 o -6 12 1 92.12 191.88 111.61 o -5 12 1 2732.61 2786.58 212.30 o -4 12 1 1.23 111.57 79.71 o -3 12 1 3971.42 4167.91 184.84 o -2 12 1 35.92 71.32 65.29 o -1 12 1 5.40 86.70 68.73 o 0 12 1 81.41 236.59 82.21 o 1 12 1 12261.16 11940.53 205.45 o 2 12 1 4.49 96.40 62.33 o 3 12 1 850.86 923.96 128.56 o 4 12 1 72.56 108.52 94.76 o 5 12 1 2204.60 2197.92 177.94 o 6 12 1 51.21 156.44 131.98 o -5 13 1 1.91 80.36 91.79 o -4 13 1 205.59 277.03 93.04 o -3 13 1 54.59 117.08 81.35 o -2 13 1 1931.95 1921.56 130.83 o -1 13 1 1.49 71.01 66.32 o 0 13 1 3278.07 3107.39 152.74 o 1 13 1 125.45 228.05 76.43 o 2 13 1 1588.25 1475.70 127.55 o 3 13 1 5.33 95.06 73.39 o 4 13 1 6530.32 6711.47 280.88 o 5 13 1 41.38 103.09 102.64 o -3 14 1 1635.96 1753.47 141.59 o -2 14 1 483.08 668.99 130.14 o -1 14 1 142.11 123.76 75.23 o 0 14 1 361.37 421.27 101.72 o 1 14 1 2336.52 2481.61 151.97 o 2 14 1 244.63 389.41 106.48 o 3 14 1 614.86 428.12 83.44 o -11 0 2 198.03 142.50 141.73 o -10 0 2 101.65 206.50 149.05 o -9 0 2 9.41 52.98 77.05 o -8 0 2 8305.57 8125.63 446.92 o -7 0 2 184.33 268.20 120.79 o -6 0 2 62399.52 67277.20 414.34 o -5 0 2 157.76 130.12 83.07 o -4 0 2 23780.85 23545.43 943.13 o -3 0 2 23.90 105.43 71.94 o -2 0 2 50299.94 49992.16 1872.31 o 2 0 2 29370.07 30111.08 179.06 o 3 0 2 610.25 624.78 86.86 o 4 0 2 739.69 567.11 92.41 o 5 0 2 5.20 32.27 46.24 o 6 0 2 5048.00 5210.11 199.49 o 7 0 2 514.07 310.71 100.23 o 8 0 2 24871.86 25203.23 2616.69 o 9 0 2 186.51 381.19 131.52 o 10 0 2 8612.70 8541.24 397.11 o 11 0 2 334.55 213.81 115.98 o -11 1 2 1627.08 1730.10 220.82 o -10 1 2 485.61 434.32 125.60 o -9 1 2 5194.93 6139.13 368.07 o -8 1 2 32.19 55.97 44.68 o -7 1 2 6959.95 7410.97 183.20 o -6 1 2 1778.90 2094.65 78.23 o -5 1 2 10181.83 9877.65 229.24 o -4 1 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