#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:19:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181003 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208361.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_2208361_Fobs loop_ _publ_author_name 'Gruia, Letitia M.' 'Rochon, Fernande D.' 'Beauchamp, Andr\'e L.' _publ_section_title ; Tetra-\m-1,1'-dimethyl-2,2'-bi-1H-imidazole-bis[aquacopper(II)] tetranitrate hexahydrate ; _journal_coeditor_code IS2005 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m617 _journal_page_last m619 _journal_volume 62 _journal_year 2006 _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 108.865 _cell_angle_gamma 90.000 _cell_length_a 21.3104 _cell_length_b 22.0240 _cell_length_c 11.0725 _exptl_crystal_F_000 2424.00 _reflns_d_resolution_high 0.8174 _cod_data_source_file is2005Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' elis15 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.33 _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 175841.44 181358.52 1651.54 o 4 0 0 2687.44 4027.79 71.03 o 6 0 0 45952.03 51649.45 1509.49 o 8 0 0 15599.19 18087.73 221.52 o 10 0 0 14205.93 14131.35 227.86 o 12 0 0 109.82 166.47 43.93 o 14 0 0 1389.42 2588.93 132.58 o 16 0 0 25.38 110.34 46.47 o 18 0 0 4775.19 6872.69 249.96 o 20 0 0 458.17 679.21 85.45 o 22 0 0 102.65 132.76 48.68 o 24 0 0 87.94 121.24 32.68 o 1 1 0 190.01 130.87 10.92 o 3 1 0 180.58 131.30 17.31 o 5 1 0 54638.63 46545.12 1305.05 o 7 1 0 3676.59 3297.64 90.72 o 9 1 0 142.83 102.96 27.82 o 11 1 0 14050.39 14946.01 260.99 o 13 1 0 3614.80 4135.12 161.47 o 15 1 0 1137.98 1187.53 101.36 o 17 1 0 291.09 350.34 66.91 o 19 1 0 1357.73 1698.64 135.35 o 21 1 0 75.83 85.70 47.31 o 23 1 0 10.62 18.43 33.40 o 0 2 0 92976.77 74166.38 1000.49 o 2 2 0 60710.17 58238.34 1083.40 o 4 2 0 44866.21 47516.21 1186.43 o 6 2 0 33881.87 37832.86 532.74 o 8 2 0 15388.11 17583.19 222.19 o 10 2 0 10235.99 11578.95 208.92 o 12 2 0 13196.33 17809.57 298.08 o 14 2 0 1467.58 2202.67 124.54 o 16 2 0 3198.96 4886.21 198.95 o 18 2 0 3834.18 5778.54 231.69 o 20 2 0 740.83 1216.27 111.63 o 22 2 0 8.63 57.14 40.04 o 24 2 0 44.19 28.58 33.26 o 1 3 0 377.74 353.51 20.91 o 3 3 0 1063.36 665.95 32.41 o 5 3 0 11193.25 7719.36 119.25 o 7 3 0 13085.34 10719.39 165.71 o 9 3 0 6.38 12.56 25.12 o 11 3 0 417.07 673.20 63.24 o 13 3 0 391.11 381.73 61.44 o 15 3 0 1031.17 1164.01 102.44 o 17 3 0 19.75 43.14 48.72 o 19 3 0 1699.93 2119.49 149.70 o 21 3 0 99.40 79.20 50.34 o 23 3 0 0.70 17.78 26.83 o 0 4 0 3654.16 4508.71 70.91 o 2 4 0 735.12 1091.61 39.45 o 4 4 0 1162.31 1139.80 47.15 o 6 4 0 15175.53 15269.46 187.15 o 8 4 0 285.37 543.00 46.05 o 10 4 0 2888.81 2410.41 101.23 o 12 4 0 25197.61 30963.92 403.54 o 14 4 0 3190.34 4428.27 174.26 o 16 4 0 1786.16 2475.84 145.54 o 18 4 0 1301.25 1858.95 136.85 o 20 4 0 1508.35 2353.14 150.65 o 22 4 0 665.04 821.62 87.93 o 24 4 0 0.60 13.53 27.05 o 1 5 0 1483.68 1423.92 47.06 o 3 5 0 23194.19 16794.22 170.84 o 5 5 0 343.46 342.91 32.14 o 7 5 0 3662.56 3146.33 97.04 o 9 5 0 1607.56 1451.76 77.51 o 11 5 0 9500.53 9221.74 217.11 o 13 5 0 1030.35 1116.84 92.56 o 15 5 0 112.92 99.65 49.08 o 17 5 0 313.75 316.35 70.28 o 19 5 0 31.98 41.95 49.62 o 21 5 0 70.71 108.14 51.13 o 23 5 0 6.89 20.68 30.79 o 0 6 0 68254.63 71494.63 1750.92 o 2 6 0 56586.92 60650.50 1676.86 o 4 6 0 49639.50 49998.22 1600.18 o 6 6 0 17594.03 15161.48 204.64 o 8 6 0 6203.36 6631.10 153.96 o 10 6 0 5969.04 6280.85 168.74 o 12 6 0 23282.47 26001.69 385.81 o 14 6 0 939.00 1304.80 103.39 o 16 6 0 1339.49 1614.07 124.32 o 18 6 0 1229.33 1465.65 121.91 o 20 6 0 1490.80 2192.86 144.44 o 22 6 0 2685.86 3836.09 166.49 o 24 6 0 68.20 69.02 31.33 o 1 7 0 6721.23 5910.91 110.97 o 3 7 0 21178.63 17636.64 203.38 o 5 7 0 315.34 306.88 34.52 o 7 7 0 1055.01 923.93 59.62 o 9 7 0 226.39 229.51 40.80 o 11 7 0 49.84 21.63 33.76 o 13 7 0 142.64 120.20 45.55 o 15 7 0 257.97 250.75 61.93 o 17 7 0 47.47 39.18 50.14 o 19 7 0 25.47 24.06 48.12 o 21 7 0 373.16 420.73 75.19 o 23 7 0 54.11 70.40 34.39 o 0 8 0 308.37 401.69 35.20 o 2 8 0 5949.29 6116.68 124.88 o 4 8 0 2.11 126.66 29.12 o 6 8 0 743.52 1008.10 61.93 o 8 8 0 20682.01 21962.27 302.99 o 10 8 0 26068.27 27462.03 375.63 o 12 8 0 6642.53 6891.71 211.39 o 14 8 0 408.97 493.27 71.21 o 16 8 0 5171.46 6338.87 237.52 o 18 8 0 1703.20 2022.27 140.75 o 20 8 0 984.36 1211.68 105.93 o 22 8 0 1403.53 1982.95 119.10 o 1 9 0 11256.99 10048.73 168.47 o 3 9 0 8008.67 6762.37 144.98 o 5 9 0 10175.50 7907.59 167.30 o 7 9 0 8576.36 7395.15 176.42 o 9 9 0 479.54 479.27 57.88 o 11 9 0 454.19 419.56 60.20 o 13 9 0 22.27 38.44 42.08 o 15 9 0 2190.83 1861.74 133.43 o 17 9 0 523.98 488.50 81.58 o 19 9 0 34.26 21.60 43.21 o 21 9 0 139.99 130.80 42.40 o 23 9 0 0.52 11.59 23.18 o 0 10 0 88804.50 94879.59 2766.24 o 2 10 0 1574.88 1834.87 82.75 o 4 10 0 2873.33 3453.01 114.15 o 6 10 0 320.41 360.69 45.42 o 8 10 0 15530.69 16057.34 282.71 o 10 10 0 16828.66 17180.84 320.90 o 12 10 0 1887.85 1827.82 119.93 o 14 10 0 477.84 463.67 71.50 o 16 10 0 264.06 357.47 66.75 o 18 10 0 1885.00 1746.27 129.99 o 20 10 0 338.09 359.72 63.53 o 22 10 0 950.05 966.24 82.80 o 1 11 0 2901.93 2890.34 106.81 o 3 11 0 493.73 573.25 53.00 o 5 11 0 769.43 710.74 60.25 o 7 11 0 568.84 524.93 58.49 o 9 11 0 4350.60 4282.19 162.89 o 11 11 0 421.74 478.35 67.40 o 13 11 0 15.05 35.96 44.56 o 15 11 0 354.28 292.27 68.21 o 17 11 0 279.09 246.25 62.74 o 19 11 0 52.19 69.92 42.02 o 21 11 0 88.80 111.63 36.62 o 0 12 0 63572.92 68495.84 2220.67 o 2 12 0 30299.50 34658.86 387.00 o 4 12 0 1522.29 1751.85 92.92 o 6 12 0 552.51 593.10 62.50 o 8 12 0 6530.24 6959.61 206.66 o 10 12 0 16327.47 17396.85 347.55 o 12 12 0 2402.64 2291.43 139.06 o 14 12 0 254.11 260.20 60.97 o 16 12 0 1396.26 1553.69 123.42 o 18 12 0 1630.29 1629.53 122.09 o 20 12 0 577.33 548.63 68.46 o 22 12 0 283.83 226.47 42.38 o 1 13 0 2371.77 2365.45 108.77 o 3 13 0 14.72 19.85 26.22 o 5 13 0 1938.00 1735.71 100.76 o 7 13 0 2271.83 2172.02 119.91 o 9 13 0 185.86 209.37 55.90 o 11 13 0 117.85 131.23 50.84 o 13 13 0 332.57 270.24 67.00 o 15 13 0 17.47 24.22 48.43 o 17 13 0 99.33 88.85 53.40 o 19 13 0 130.26 130.82 49.24 o 21 13 0 137.77 144.73 35.85 o 0 14 0 3827.67 3410.14 137.03 o 2 14 0 6282.44 5332.30 172.14 o 4 14 0 269.51 581.94 64.99 o 6 14 0 1638.52 1760.47 109.98 o 8 14 0 1775.86 1864.91 119.93 o 10 14 0 3215.86 3599.68 172.86 o 12 14 0 1744.57 1708.03 128.21 o 14 14 0 27.34 50.05 46.50 o 16 14 0 1391.43 1577.14 122.32 o 18 14 0 1991.52 2272.37 133.34 o 20 14 0 888.57 845.95 74.81 o 1 15 0 1189.43 1203.51 90.65 o 3 15 0 2072.85 2176.68 121.01 o 5 15 0 656.73 559.10 68.12 o 7 15 0 2083.49 1986.26 125.98 o 9 15 0 988.88 901.20 93.62 o 11 15 0 2573.43 2485.81 153.78 o 13 15 0 854.26 882.47 97.56 o 15 15 0 373.91 400.21 73.25 o 17 15 0 154.46 149.50 49.76 o 19 15 0 87.53 82.93 36.01 o 0 16 0 2128.91 2349.72 128.95 o 2 16 0 284.40 382.63 61.64 o 4 16 0 57.88 24.24 40.87 o 6 16 0 3562.52 3855.07 174.14 o 8 16 0 2622.20 3081.81 162.37 o 10 16 0 5077.41 5100.19 212.72 o 12 16 0 2130.46 2199.56 147.12 o 14 16 0 143.93 196.02 58.65 o 16 16 0 655.09 698.54 80.16 o 18 16 0 1343.32 1226.46 92.23 o 1 17 0 279.00 284.67 58.45 o 3 17 0 1073.78 1247.17 101.77 o 5 17 0 762.49 820.58 87.30 o 7 17 0 1856.11 1876.48 129.58 o 9 17 0 1085.15 1069.63 105.93 o 11 17 0 3506.96 3370.75 178.94 o 13 17 0 1638.35 1616.59 126.55 o 15 17 0 79.67 64.59 43.48 o 17 17 0 112.50 113.49 38.64 o 19 17 0 152.32 125.11 34.41 o 0 18 0 1930.63 1848.42 127.33 o 2 18 0 4748.58 5470.91 211.86 o 4 18 0 13.42 37.40 43.01 o 6 18 0 1.21 31.71 41.95 o 8 18 0 5166.50 5940.66 230.81 o 10 18 0 5545.92 6115.51 235.31 o 12 18 0 1227.18 1253.96 112.66 o 14 18 0 323.05 382.79 64.41 o 16 18 0 281.34 280.73 55.09 o 18 18 0 476.32 459.83 51.27 o 1 19 0 1256.97 1261.77 111.94 o 3 19 0 141.29 144.30 54.24 o 5 19 0 17.49 54.67 43.28 o 7 19 0 379.96 396.02 74.15 o 9 19 0 13.70 22.87 45.71 o 11 19 0 1067.74 1107.10 105.46 o 13 19 0 157.88 141.96 49.22 o 15 19 0 128.38 98.21 40.67 o 17 19 0 162.81 139.49 34.34 o 0 20 0 1754.79 1410.76 116.80 o 2 20 0 289.13 254.92 62.72 o 4 20 0 674.34 838.27 94.75 o 6 20 0 39.37 58.40 48.16 o 8 20 0 1396.99 1647.99 124.45 o 10 20 0 2628.63 2671.50 151.03 o 12 20 0 701.80 715.39 81.18 o 14 20 0 72.05 80.88 36.86 o 16 20 0 126.50 100.64 31.53 o 1 21 0 716.89 785.02 93.13 o 3 21 0 313.85 308.37 67.72 o 5 21 0 482.25 429.04 74.72 o 7 21 0 59.60 87.30 50.34 o 9 21 0 463.86 542.15 75.80 o 11 21 0 1284.04 1182.94 96.86 o 13 21 0 179.95 140.63 43.77 o 15 21 0 205.23 163.75 36.10 o 0 22 0 1671.85 1609.57 121.53 o 2 22 0 1523.65 1542.84 122.23 o 4 22 0 681.02 732.34 88.18 o 6 22 0 97.48 103.75 47.94 o 8 22 0 1346.58 1406.05 107.62 o 10 22 0 1654.87 1489.26 105.19 o 12 22 0 442.71 329.63 52.08 o 14 22 0 51.57 42.85 26.85 o 1 23 0 717.35 821.12 90.09 o 3 23 0 4.28 21.13 42.26 o 5 23 0 172.54 203.83 50.37 o 7 23 0 221.10 271.91 54.44 o 9 23 0 252.05 238.40 48.90 o 11 23 0 665.00 633.90 63.53 o 0 24 0 2874.63 3148.81 152.72 o 2 24 0 2536.80 2502.87 135.17 o 4 24 0 70.90 98.46 39.50 o 6 24 0 633.44 693.97 74.06 o 8 24 0 725.04 648.78 66.46 o 10 24 0 393.72 345.99 48.30 o 1 25 0 761.26 868.95 78.63 o 3 25 0 64.95 72.80 36.93 o 5 25 0 69.25 75.98 34.93 o 7 25 0 104.11 119.28 32.95 o 9 25 0 21.04 13.98 22.39 o 0 26 0 1199.24 1125.12 79.94 o 2 26 0 365.81 334.67 48.18 o 4 26 0 93.07 85.54 30.99 o 6 26 0 4.15 11.21 22.42 o -25 1 1 521.37 649.81 72.51 o -23 1 1 1851.51 2773.60 149.19 o -21 1 1 639.96 902.19 97.67 o -19 1 1 1963.34 2953.37 167.78 o -17 1 1 900.49 1372.23 113.72 o -15 1 1 3352.56 4530.18 177.14 o -13 1 1 36638.00 47305.84 500.51 o -11 1 1 795.79 686.02 59.28 o -9 1 1 4317.35 5066.81 123.91 o -7 1 1 52333.83 59425.34 1767.17 o -5 1 1 529.64 541.90 32.63 o -3 1 1 1605.11 1464.86 38.98 o -1 1 1 110227.55 113042.23 1317.99 o 1 1 1 59515.45 46496.89 920.96 o 3 1 1 198.00 274.27 23.86 o 5 1 1 59548.91 61800.78 1436.80 o 7 1 1 40645.00 52086.66 373.14 o 9 1 1 17773.35 21865.45 280.10 o 11 1 1 2061.22 3228.61 126.70 o 13 1 1 1458.95 1854.78 113.20 o 15 1 1 3152.96 4323.13 185.65 o 17 1 1 1772.52 2642.08 158.66 o 19 1 1 763.90 1385.33 120.43 o 21 1 1 55.53 130.17 47.35 o 23 1 1 455.28 610.90 84.28 o -24 2 1 1.67 28.65 26.29 o -22 2 1 0.91 19.71 39.43 o -20 2 1 1746.42 2152.42 152.54 o -18 2 1 4842.38 5135.45 224.22 o -16 2 1 1.24 20.19 40.37 o -14 2 1 1478.51 1585.11 106.72 o -12 2 1 603.77 537.29 59.12 o -10 2 1 640.80 584.53 51.72 o -8 2 1 1061.92 796.98 50.10 o -6 2 1 46267.70 34573.05 640.92 o -4 2 1 622.03 296.80 24.55 o -2 2 1 624.54 622.76 26.06 o 0 2 1 6.61 71.52 14.20 o 2 2 1 506.25 302.69 22.73 o 4 2 1 2532.70 1446.90 51.33 o 6 2 1 10566.01 6332.01 123.64 o 8 2 1 10396.70 8899.84 171.53 o 10 2 1 7926.69 8234.61 189.18 o 12 2 1 5063.46 5439.36 179.59 o 14 2 1 3066.50 3374.67 161.81 o 16 2 1 837.00 842.46 99.61 o 18 2 1 51.34 64.77 53.72 o 20 2 1 62.79 56.08 44.49 o 22 2 1 251.66 350.88 64.97 o -25 3 1 444.96 597.89 64.61 o -23 3 1 305.83 406.69 62.52 o -21 3 1 505.08 665.93 84.93 o -19 3 1 2335.84 3506.21 182.94 o -17 3 1 1113.85 1638.29 123.73 o -15 3 1 12294.27 16291.93 335.78 o -13 3 1 15533.96 20521.51 334.97 o -11 3 1 32032.05 35565.13 387.40 o -9 3 1 1454.75 1362.71 68.06 o -7 3 1 7432.33 8039.09 137.39 o -5 3 1 43942.65 44231.30 1290.33 o -3 3 1 51589.64 51179.11 1251.76 o -1 3 1 11940.70 14101.91 537.24 o 1 3 1 22465.30 23663.00 706.89 o 3 3 1 21919.28 19434.08 172.41 o 5 3 1 83222.52 76898.50 1902.16 o 7 3 1 25974.54 21658.29 247.24 o 9 3 1 2066.91 1451.74 77.55 o 11 3 1 4835.67 4814.10 156.14 o 13 3 1 5867.86 8011.02 227.12 o 15 3 1 13950.00 21232.96 407.52 o 17 3 1 9481.79 14828.63 365.39 o 19 3 1 2592.43 4165.14 196.88 o 21 3 1 7.49 26.85 40.62 o 23 3 1 534.63 767.04 88.09 o -24 4 1 44.20 26.11 30.09 o -22 4 1 0.90 20.16 34.48 o -20 4 1 241.57 322.61 70.89 o -18 4 1 541.34 537.02 86.42 o -16 4 1 628.40 596.99 79.76 o -14 4 1 246.60 278.75 56.20 o -12 4 1 4890.40 4331.77 152.52 o -10 4 1 6559.33 5886.65 153.53 o -8 4 1 85.27 74.02 25.61 o -6 4 1 4227.82 3150.70 84.98 o -4 4 1 541.97 626.07 35.90 o -2 4 1 2506.97 2932.35 63.08 o 0 4 1 8259.81 7106.72 94.84 o 2 4 1 27452.99 18060.64 164.74 o 4 4 1 33945.22 20941.25 205.20 o 6 4 1 1.22 21.18 20.68 o 8 4 1 537.42 454.04 45.57 o 10 4 1 597.58 572.53 57.75 o 12 4 1 3214.99 3008.11 137.62 o 14 4 1 462.13 532.11 73.93 o 16 4 1 1577.78 1905.40 139.71 o 18 4 1 2.89 37.31 48.95 o 20 4 1 179.55 168.63 62.77 o 22 4 1 0.63 19.49 32.63 o -23 5 1 840.74 1141.91 92.92 o -21 5 1 1808.86 2496.70 149.57 o -19 5 1 4855.56 6199.18 240.24 o -17 5 1 2140.51 2626.91 153.51 o -15 5 1 13777.43 17295.37 354.88 o -13 5 1 15244.14 17803.38 323.02 o -11 5 1 1467.82 1524.93 87.37 o -9 5 1 3307.61 3430.19 111.49 o -7 5 1 15879.31 17726.50 219.20 o -5 5 1 2440.97 3003.47 80.93 o -3 5 1 1301.57 1899.95 59.19 o -1 5 1 99875.45 100910.66 1940.08 o 1 5 1 23426.81 27653.14 720.41 o 3 5 1 1119.71 1494.57 56.87 o 5 5 1 5150.93 4027.66 101.14 o 7 5 1 11.27 68.91 24.80 o 9 5 1 15439.89 13253.35 233.76 o 11 5 1 333.50 311.49 49.13 o 13 5 1 233.23 227.75 50.88 o 15 5 1 5737.82 7590.04 248.86 o 17 5 1 1748.36 2619.47 157.74 o 19 5 1 1074.73 1645.67 126.34 o 21 5 1 783.01 1020.54 95.11 o 23 5 1 63.64 95.67 32.50 o -24 6 1 44.71 59.44 31.89 o -22 6 1 706.35 712.72 88.42 o -20 6 1 173.65 207.70 62.59 o -18 6 1 35.52 40.51 46.00 o -16 6 1 1070.58 1119.09 107.96 o -14 6 1 1369.23 1275.50 101.99 o -12 6 1 3452.56 3432.76 142.23 o -10 6 1 10993.11 10012.52 210.29 o -8 6 1 1615.59 1654.83 77.76 o -6 6 1 61.77 79.53 23.56 o -4 6 1 0.38 37.70 19.71 o -2 6 1 728.41 612.86 37.36 o 0 6 1 3610.04 2646.61 70.80 o 2 6 1 8666.64 5825.48 109.51 o 4 6 1 13219.28 9743.11 156.43 o 6 6 1 1447.49 1127.15 62.00 o 8 6 1 593.45 630.84 54.12 o 10 6 1 1583.18 1414.94 88.92 o 12 6 1 566.83 573.97 68.82 o 14 6 1 1919.70 2031.72 134.29 o 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