#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202676.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_2202676_Fobs loop_ _publ_author_name '\"Ozt\"urk, Sema' 'Akkurt, Mehmet' 'Demirhan, Nebahat' 'Kahveci, Bahattin' 'Fun, Hoong-Kun' '\"Ocal, N\"uket' _publ_section_title ; Tetra-\m-nitroaminato-bis[aquacopper(II)] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i107 _journal_page_last i109 _journal_volume 59 _journal_year 2003 _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 117.024 _cell_angle_gamma 90.000 _cell_length_a 13.1677 _cell_length_b 8.5716 _cell_length_c 13.8499 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file lh6072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' semaa5m in C2/c (10 sec., R.T.)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.48 _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 4 0 0 1924.48 1715.08 50.11 o 6 0 0 5203.67 5136.43 182.69 o 8 0 0 12954.61 14448.89 345.72 o 10 0 0 1628.33 1708.71 68.06 o 12 0 0 3015.60 3131.13 109.83 o 14 0 0 1199.03 1360.98 109.98 o 3 1 0 989.17 950.49 46.11 o 7 1 0 5912.02 6690.84 136.37 o 9 1 0 12252.98 12682.19 220.41 o 11 1 0 1358.32 1509.57 46.88 o 13 1 0 3112.88 3107.12 97.18 o 15 1 0 94.91 94.43 68.22 o 0 2 0 15860.88 14824.58 335.62 o 4 2 0 55.47 26.00 8.31 o 10 2 0 850.46 918.83 69.89 o 12 2 0 1113.39 1153.84 50.66 o 14 2 0 950.73 987.65 72.32 o 1 3 0 120.75 195.38 18.35 o 3 3 0 254.92 367.86 12.72 o 5 3 0 485.82 550.60 32.51 o 7 3 0 84.68 56.77 17.35 o 9 3 0 159.97 252.80 40.18 o 11 3 0 368.94 384.78 36.94 o 13 3 0 1.69 50.24 54.74 o 4 4 0 935.22 897.15 33.35 o 8 4 0 1680.28 1889.47 72.80 o 10 4 0 1748.35 1619.64 71.39 o 12 4 0 898.38 852.33 55.36 o 14 4 0 674.34 772.47 58.92 o 1 5 0 16211.41 16122.15 337.34 o 3 5 0 7253.87 7033.58 112.80 o 5 5 0 656.96 513.65 24.33 o 9 5 0 4900.21 5099.94 152.80 o 11 5 0 1991.40 2377.00 153.67 o 13 5 0 887.14 800.96 58.54 o 0 6 0 35840.90 36775.43 839.53 o 2 6 0 16619.06 16725.58 295.64 o 4 6 0 857.09 1046.94 31.57 o 6 6 0 1547.77 1455.67 50.29 o 8 6 0 4405.69 4706.49 175.63 o 10 6 0 3008.09 2836.97 167.04 o 12 6 0 1473.77 1476.49 77.96 o 1 7 0 7517.59 7617.73 146.24 o 3 7 0 677.09 757.09 48.41 o 5 7 0 267.72 449.42 141.62 o 7 7 0 1838.23 1742.73 60.39 o 9 7 0 2804.31 2704.62 102.30 o 11 7 0 2475.93 2387.02 100.82 o 0 8 0 394.91 451.57 76.37 o 2 8 0 197.05 301.41 45.44 o 4 8 0 12.61 -4.84 36.32 o 6 8 0 133.19 274.51 51.12 o 8 8 0 372.16 681.29 116.44 o 10 8 0 988.59 833.17 81.80 o 1 9 0 7.97 -36.86 36.86 o 5 9 0 0.19 -8.08 55.63 o 7 9 0 39.42 133.74 84.47 o 9 9 0 58.83 160.82 91.51 o 0 10 0 1091.14 1075.38 68.41 o 4 10 0 3.27 55.23 50.82 o 6 10 0 4.48 59.28 150.26 o 1 11 0 1648.03 1728.35 73.53 o 3 11 0 697.64 677.98 61.67 o -15 1 1 1870.45 1830.52 94.65 o -13 1 1 2256.15 2184.11 63.97 o -11 1 1 1435.39 1590.71 48.05 o -9 1 1 1287.41 1330.81 39.34 o -7 1 1 7666.80 8501.18 148.72 o -5 1 1 44.24 95.61 13.73 o -3 1 1 146.95 122.10 17.02 o -1 1 1 2774.45 3104.61 60.84 o 1 1 1 107.40 101.78 16.58 o 3 1 1 40.11 40.56 9.94 o 5 1 1 1576.52 1926.68 41.30 o 7 1 1 4194.54 4406.43 85.31 o 9 1 1 676.94 735.53 29.15 o 11 1 1 187.95 296.32 57.46 o 13 1 1 646.01 639.39 53.22 o 15 1 1 1287.70 1220.42 79.11 o -14 2 1 4982.68 4907.32 162.26 o -12 2 1 3841.81 3925.24 90.73 o -10 2 1 602.06 653.97 29.76 o -4 2 1 3235.70 2948.12 72.47 o -2 2 1 48085.51 45754.12 819.11 o 2 2 1 1769.64 1461.33 35.09 o 4 2 1 12824.33 12272.35 212.26 o 6 2 1 26136.18 28490.31 405.21 o 8 2 1 5625.92 6307.87 118.65 o 10 2 1 570.77 579.05 33.60 o 12 2 1 266.50 484.35 56.42 o 14 2 1 2798.81 2500.11 154.53 o -15 3 1 3897.26 3432.69 132.35 o -13 3 1 3901.67 3863.79 134.74 o -11 3 1 6010.97 6293.02 147.62 o -9 3 1 147.03 306.93 54.95 o -7 3 1 20739.73 22489.20 324.67 o -5 3 1 27032.92 25669.39 472.18 o -3 3 1 23006.01 21650.83 308.29 o -1 3 1 5088.00 4601.06 87.35 o 1 3 1 46.75 120.71 13.05 o 3 3 1 408.25 362.57 17.16 o 5 3 1 29206.89 30301.92 429.13 o 7 3 1 38892.74 39656.06 866.26 o 11 3 1 52.32 74.31 43.78 o 13 3 1 2940.86 3070.80 117.39 o -14 4 1 3451.63 3058.87 136.68 o -12 4 1 1687.17 1662.73 120.04 o -10 4 1 1070.78 1098.90 46.16 o -8 4 1 1972.06 1891.47 58.30 o -6 4 1 8358.85 9271.87 160.64 o -4 4 1 7554.01 7380.96 180.32 o -2 4 1 23482.92 20530.86 294.79 o 2 4 1 6.96 17.52 9.66 o 4 4 1 7420.50 7207.94 125.06 o 6 4 1 25034.46 25378.44 412.09 o 8 4 1 4056.75 4235.44 128.04 o 10 4 1 2.94 53.62 43.40 o 12 4 1 641.81 583.97 48.43 o 14 4 1 1520.48 1360.59 114.87 o -13 5 1 579.29 487.50 68.24 o -11 5 1 284.46 533.49 72.71 o -9 5 1 417.04 434.37 39.70 o -7 5 1 340.09 339.88 33.78 o -5 5 1 32.71 22.99 19.50 o -3 5 1 1852.74 2143.62 44.56 o -1 5 1 4210.27 4247.16 94.79 o 1 5 1 121.72 175.29 22.48 o 3 5 1 1021.55 1038.35 36.02 o 5 5 1 3519.99 3604.06 114.67 o 7 5 1 2417.31 2281.37 66.48 o 9 5 1 94.96 293.52 53.92 o 11 5 1 1.71 47.55 49.57 o 13 5 1 225.67 390.52 79.33 o -12 6 1 21.66 74.74 51.75 o -10 6 1 69.69 155.25 50.87 o -8 6 1 60.99 133.06 39.06 o -6 6 1 486.51 421.31 22.28 o -4 6 1 856.16 728.40 26.65 o -2 6 1 1239.74 1143.92 38.49 o 2 6 1 25.00 0.54 20.14 o 4 6 1 799.06 787.59 35.12 o 6 6 1 68.46 166.29 30.96 o 8 6 1 335.70 613.60 95.86 o 10 6 1 12.07 33.23 48.03 o 12 6 1 2.93 -3.52 55.24 o -11 7 1 311.11 559.00 141.61 o -9 7 1 38.63 41.51 53.34 o -7 7 1 2094.09 1986.63 64.99 o -5 7 1 2774.73 2450.91 55.65 o -3 7 1 612.78 678.38 32.41 o -1 7 1 17.41 -21.83 29.30 o 1 7 1 75.10 150.33 36.63 o 3 7 1 55.34 121.04 39.30 o 5 7 1 493.48 510.69 40.87 o 7 7 1 1485.87 1473.20 100.53 o 9 7 1 950.80 979.90 58.79 o 11 7 1 3.50 125.37 60.26 o -10 8 1 56.30 172.10 60.48 o -8 8 1 642.09 533.52 63.37 o -6 8 1 2547.70 2473.32 80.32 o -4 8 1 4383.16 4306.86 97.98 o -2 8 1 4397.19 4443.11 100.01 o 0 8 1 1049.45 1106.52 43.31 o 2 8 1 1716.58 1708.62 62.17 o 4 8 1 3446.09 3510.22 98.34 o 6 8 1 3480.16 3364.67 216.46 o 8 8 1 1626.36 1626.29 112.18 o 10 8 1 181.45 277.79 99.64 o -9 9 1 0.21 1.08 76.35 o -7 9 1 1876.08 1899.10 125.74 o -5 9 1 3406.93 3567.88 90.16 o -3 9 1 4877.52 5355.26 187.92 o -1 9 1 3200.31 3412.44 87.12 o 1 9 1 27.24 48.09 46.24 o 3 9 1 2788.97 2824.77 89.28 o 5 9 1 4702.67 4742.32 156.60 o 7 9 1 2750.21 2751.68 158.87 o 9 9 1 694.22 745.30 82.33 o -6 10 1 1149.67 1404.72 80.94 o -4 10 1 2107.66 2162.96 93.73 o -2 10 1 1620.49 1424.06 55.45 o 0 10 1 518.34 527.39 41.15 o 2 10 1 430.10 652.51 164.64 o 4 10 1 1761.25 1570.42 83.20 o 6 10 1 1842.13 1504.43 113.81 o -3 11 1 287.28 457.39 61.42 o -1 11 1 287.32 582.68 76.89 o 1 11 1 26.11 208.93 61.35 o -16 0 2 2218.53 2352.44 152.31 o -14 0 2 800.09 806.12 56.99 o -12 0 2 52.03 24.94 38.90 o -10 0 2 13881.88 14802.21 361.14 o -8 0 2 13777.74 15843.75 374.77 o -6 0 2 1872.65 1766.05 55.64 o -4 0 2 30163.62 26493.81 696.24 o -2 0 2 29691.68 29201.46 956.83 o 0 0 2 56677.57 58023.14 1750.26 o 2 0 2 138744.14 148578.23 3285.33 o 4 0 2 65329.99 75990.46 3201.55 o 6 0 2 367.15 219.03 85.31 o 8 0 2 2193.09 2487.97 81.08 o 10 0 2 3892.28 3860.75 174.77 o 12 0 2 6414.55 5510.55 240.70 o 14 0 2 1490.91 1439.70 114.87 o -13 1 2 517.07 739.42 36.32 o -11 1 2 4165.62 4443.90 95.88 o -9 1 2 18276.69 20081.21 393.54 o -7 1 2 13959.07 14712.38 244.50 o -3 1 2 936.60 720.21 14.91 o -1 1 2 26431.04 24633.34 550.80 o 3 1 2 15859.23 16529.29 273.19 o 5 1 2 16082.07 16455.17 321.75 o 7 1 2 1691.22 1818.25 49.62 o 9 1 2 1085.13 1228.84 45.70 o 11 1 2 7531.45 7638.75 211.29 o 13 1 2 4245.49 4331.20 148.05 o -16 2 2 179.27 227.61 74.35 o -14 2 2 63.05 304.13 66.99 o -10 2 2 5323.35 5666.87 112.83 o -4 2 2 10647.28 10147.40 147.55 o 2 2 2 2071.80 2374.54 39.45 o 4 2 2 2304.93 2255.63 50.27 o 8 2 2 30.76 108.07 30.20 o 10 2 2 2348.91 2189.57 68.54 o 12 2 2 2799.99 2644.25 104.60 o 14 2 2 533.38 615.80 82.86 o -15 3 2 13.10 112.05 61.41 o -13 3 2 219.81 441.71 57.40 o -11 3 2 76.10 208.70 49.72 o -9 3 2 54.94 110.58 26.05 o -7 3 2 44.15 67.26 19.72 o -3 3 2 4717.76 4508.66 71.90 o -1 3 2 839.95 879.16 27.03 o 1 3 2 2527.96 2626.98 43.78 o 3 3 2 894.09 900.77 21.62 o 5 3 2 1232.73 1160.23 27.66 o 7 3 2 170.27 314.84 73.85 o 9 3 2 211.32 346.99 46.24 o 11 3 2 211.37 373.33 63.06 o 13 3 2 1.93 -46.57 76.35 o -12 4 2 1148.82 1140.60 50.56 o -10 4 2 964.22 1005.83 43.71 o -8 4 2 2675.32 2623.52 71.93 o -6 4 2 3537.49 3811.48 111.29 o 2 4 2 1755.41 1726.11 34.06 o 4 4 2 676.22 781.19 22.53 o 6 4 2 11.63 68.48 20.01 o 8 4 2 1849.44 1919.25 75.16 o 10 4 2 534.05 476.07 49.02 o 12 4 2 940.41 793.14 56.30 o -13 5 2 63.41 107.31 58.51 o -11 5 2 435.62 485.61 34.55 o -9 5 2 6243.57 6650.33 166.92 o -7 5 2 7824.30 7757.61 146.58 o -5 5 2 4134.72 4306.53 76.75 o -3 5 2 483.53 478.49 23.12 o -1 5 2 18162.46 17363.38 287.91 o 3 5 2 8361.76 8571.40 150.53 o 5 5 2 6981.05 6787.38 133.30 o 7 5 2 39.37 78.30 39.52 o 9 5 2 2517.13 2702.76 99.09 o 11 5 2 2917.85 2949.69 112.30 o 13 5 2 1681.88 1659.43 85.52 o -14 6 2 316.56 682.46 93.92 o -12 6 2 122.89 341.31 76.62 o -10 6 2 3014.58 3000.82 135.09 o -8 6 2 8449.56 7931.21 175.96 o -6 6 2 4325.70 4066.14 77.10 o -4 6 2 926.58 901.42 35.01 o -2 6 2 3487.63 3948.20 83.80 o 0 6 2 20985.68 20519.54 455.28 o 4 6 2 11796.18 12049.81 209.74 o 6 6 2 1387.54 1214.47 50.46 o 8 6 2 1619.65 1787.68 76.07 o 10 6 2 2545.44 2527.46 100.57 o 12 6 2 2904.74 2499.78 107.52 o -13 7 2 44.30 83.66 82.03 o -11 7 2 1381.14 1509.49 79.38 o -9 7 2 8144.09 7525.46 174.63 o -7 7 2 5217.30 4902.68 92.48 o -5 7 2 780.17 745.35 34.76 o -3 7 2 0.81 -28.33 28.33 o -1 7 2 1760.94 1755.37 52.02 o 1 7 2 3317.72 3522.91 92.93 o 5 7 2 1783.34 1792.14 75.30 o 7 7 2 51.74 149.77 50.49 o 9 7 2 1266.86 1254.46 87.23 o 11 7 2 2619.32 2521.88 264.56 o -10 8 2 1308.46 1256.40 146.83 o -8 8 2 3502.36 3226.84 140.23 o -6 8 2 431.39 575.63 117.34 o -4 8 2 128.97 200.04 41.75 o -2 8 2 194.48 329.08 46.71 o 0 8 2 22.96 32.28 38.60 o 2 8 2 10.67 5.65 36.25 o 4 8 2 126.46 204.29 57.03 o 6 8 2 394.92 797.74 126.73 o 8 8 2 6.12 -66.60 66.60 o 10 8 2 628.18 490.71 67.16 o -9 9 2 1.88 -25.99 76.89 o -7 9 2 10.27 48.54 60.62 o -5 9 2 293.10 613.46 84.71 o -3 9 2 444.56 474.94 104.92 o -1 9 2 10.68 -42.68 42.68 o 1 9 2 17.58 -11.80 41.12 o 3 9 2 98.52 280.54 68.93 o 5 9 2 71.02 94.12 57.32 o 7 9 2 314.90 511.22 125.64 o -8 10 2 294.32 389.91 113.72 o -6 10 2 234.92 392.09 85.52 o -4 10 2 509.07 527.82 42.57 o -2 10 2 11.62 26.29 49.88 o 0 10 2 659.27 612.40 44.23 o 2 10 2 975.62 851.82 67.72 o 4 10 2 496.73 897.96 147.31 o 6 10 2 82.69 427.77 108.84 o -1 11 2 1429.55 1558.03 79.24 o 1 11 2 1473.43 1442.66 83.36 o 3 11 2 1638.97 1714.50 132.76 o -13 1 3 1911.02 1887.68 57.46 o -11 1 3 6033.21 6413.07 127.00 o -9 1 3 1444.93 1712.17 45.69 o -7 1 3 1992.76 1795.18 44.33 o 1 1 3 394.88 548.49 18.22 o 3 1 3 1442.50 1362.23 29.72 o 7 1 3 416.12 382.80 19.74 o 9 1 3 1354.78 1342.37 63.40 o 11 1 3 1119.23 1103.06 61.80 o 13 1 3 2.36 70.94 54.99 o -16 2 3 536.20 605.90 56.21 o -14 2 3 1441.86 1570.97 72.31 o -12 2 3 8169.38 8747.89 167.02 o -8 2 3 9.66 54.77 17.86 o -4 2 3 32438.74 33786.87 954.95 o 2 2 3 3000.00 2605.17 48.57 o 4 2 3 6131.64 5340.53 94.75 o 6 2 3 8428.76 8746.47 134.64 o 8 2 3 4263.95 4496.50 122.94 o 10 2 3 4782.27 4367.48 137.01 o 12 2 3 721.62 756.67 57.45 o -15 3 3 452.33 499.44 153.27 o -13 3 3 3483.19 3382.53 98.26 o -11 3 3 9621.86 9857.17 240.77 o -9 3 3 6416.46 6398.66 120.67 o -7 3 3 326.94 376.48 16.01 o -5 3 3 20011.95 22865.61 368.14 o -3 3 3 99456.37 105058.90 1919.39 o -1 3 3 19352.01 17377.80 278.10 o 1 3 3 38.49 106.32 12.61 o 3 3 3 25.55 66.64 13.52 o 7 3 3 6371.10 5692.69 130.21 o 9 3 3 11136.82 11540.11 240.86 o 11 3 3 3657.40 3626.19 181.20 o -14 4 3 1572.55 1589.86 82.00 o -12 4 3 4089.64 3991.64 109.24 o -10 4 3 2977.85 3227.60 88.92 o -8 4 3 1267.58 1238.28 37.03 o -6 4 3 463.47 360.68 24.65 o -4 4 3 29624.91 28522.77 536.00 o -2 4 3 29669.71 29652.14 553.75 o 2 4 3 5.59 21.64 13.19 o 4 4 3 3771.44 3107.33 56.39 o 6 4 3 3589.26 3768.10 76.76 o 8 4 3 3982.97 4062.42 126.07 o 10 4 3 3265.50 3175.46 113.46 o 12 4 3 234.51 510.66 113.72 o -15 5 3 351.37 584.33 132.68 o -13 5 3 1241.76 1209.52 55.26 o -11 5 3 676.84 647.49 48.34 o -9 5 3 371.71 366.40 75.51 o -5 5 3 385.15 354.14 28.45 o -3 5 3 4360.96 4576.70 104.06 o -1 5 3 3295.53 3504.04 83.14 o 1 5 3 767.82 776.64 21.98 o 3 5 3 99.51 185.66 22.51 o 5 5 3 2283.48 2218.18 62.69 o 7 5 3 88.43 150.77 43.14 o 9 5 3 551.23 583.42 44.11 o -14 6 3 141.64 400.55 79.25 o -12 6 3 56.94 124.78 47.71 o -10 6 3 10.92 -32.37 32.37 o -8 6 3 75.55 84.76 44.08 o -6 6 3 167.24 256.52 34.82 o -4 6 3 148.58 129.20 52.38 o -2 6 3 220.69 268.23 46.30 o 0 6 3 687.32 694.38 40.77 o 2 6 3 31.00 33.09 31.94 o 4 6 3 786.52 694.20 35.39 o 6 6 3 3.69 18.62 30.37 o 8 6 3 54.50 138.67 65.79 o 10 6 3 123.67 163.53 57.68 o -13 7 3 865.85 766.96 62.93 o -11 7 3 2202.88 2061.09 75.00 o -9 7 3 142.23 266.23 52.14 o -7 7 3 331.99 591.72 74.69 o -5 7 3 1207.56 1205.26 124.69 o -3 7 3 2709.31 2714.27 78.46 o 1 7 3 4.97 -1.32 28.77 o 3 7 3 405.95 410.90 39.00 o 5 7 3 5.62 50.80 43.48 o 7 7 3 1321.34 1223.01 63.22 o 9 7 3 832.04 724.64 91.00 o -12 8 3 2057.91 2005.35 133.33 o -10 8 3 1748.87 1694.46 67.71 o -8 8 3 37.21 61.46 51.11 o -6 8 3 786.94 838.37 45.16 o -4 8 3 2010.82 1993.38 68.60 o -2 8 3 6713.23 6687.92 157.18 o 0 8 3 2176.54 2225.99 71.81 o 2 8 3 792.62 823.60 53.43 o 4 8 3 652.29 583.71 54.98 o 6 8 3 4319.88 4366.52 205.68 o 8 8 3 1603.50 1553.60 112.17 o 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