#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016107.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_2016107_Fobs loop_ _publ_author_name 'Blake, Alexander J.' 'Lippolis, Vito' 'Pivetta, Tiziana' 'Verani, Gaetano' _publ_section_title ; (1,3-Dimethylimidazolidine-2-selone-\kSe)bis(1,10-phenanthroline-\k^2^N,N')copper(II) bis(perchlorate) and bis(2,2'-bipyridyl-\k^2^N,N')(imidazolidine-2-thione-\kS)copper(II) bis(perchlorate) ; _journal_coeditor_code SK3135 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m364 _journal_page_last m367 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.4930 _cell_length_b 11.8610 _cell_length_c 20.1660 _exptl_crystal_F_000 1380.00 _reflns_d_resolution_high 0.8383 _[local]_cod_data_source_file sk3135IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' CUPNIT #269 for VL/MS in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.06 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 2515.50 2859.94 69.38 o 4 0 0 3290.73 3191.39 31.56 o 6 0 0 6.69 55.76 25.33 o 8 0 0 3024.18 3256.57 80.52 o 10 0 0 391.32 448.57 41.13 o 12 0 0 2.29 -0.71 21.36 o 2 1 0 436.49 347.57 10.97 o 3 1 0 937.22 785.64 46.93 o 4 1 0 10066.07 10586.57 144.96 o 5 1 0 4484.19 5044.33 54.80 o 6 1 0 2179.90 1819.58 50.90 o 7 1 0 59.82 3.34 17.71 o 8 1 0 114.11 104.98 24.38 o 9 1 0 1639.16 1616.18 63.37 o 10 1 0 58.51 45.98 25.41 o 11 1 0 295.19 271.73 38.51 o 12 1 0 39.20 9.13 27.00 o 13 1 0 124.85 117.92 35.10 o 0 2 0 6146.97 6874.84 43.24 o 1 2 0 686.34 854.23 32.07 o 2 2 0 1576.74 1680.58 20.84 o 3 2 0 2277.36 2419.09 28.28 o 4 2 0 292.20 332.53 19.21 o 5 2 0 5421.54 5156.77 182.12 o 6 2 0 4052.51 4062.28 163.18 o 7 2 0 5985.51 6293.90 107.20 o 8 2 0 1166.64 1181.98 54.95 o 9 2 0 42.00 35.10 21.76 o 10 2 0 484.07 462.63 42.80 o 11 2 0 2874.85 3112.05 101.24 o 12 2 0 399.88 410.06 46.22 o 13 2 0 1592.24 1887.59 94.57 o 1 3 0 87.04 68.27 10.08 o 2 3 0 11.65 -5.66 9.64 o 3 3 0 1427.69 1273.04 23.21 o 4 3 0 6364.04 7297.67 239.77 o 5 3 0 174.01 245.30 27.44 o 6 3 0 2781.62 2371.90 67.58 o 7 3 0 616.90 601.67 41.77 o 8 3 0 3959.22 4084.87 99.58 o 9 3 0 541.07 563.95 46.06 o 10 3 0 716.65 886.50 58.13 o 11 3 0 194.36 163.10 38.43 o 12 3 0 1194.86 1560.04 82.35 o 13 3 0 4.51 -2.94 28.19 o 0 4 0 187.32 92.21 15.44 o 1 4 0 4762.30 4897.02 136.77 o 2 4 0 7518.75 7396.07 203.06 o 3 4 0 232.58 265.79 28.63 o 4 4 0 1702.80 1803.26 67.81 o 5 4 0 844.85 985.09 44.07 o 6 4 0 1806.37 1838.52 62.57 o 7 4 0 1848.35 2098.97 70.59 o 8 4 0 468.61 510.19 43.91 o 9 4 0 3.01 -6.91 24.38 o 10 4 0 244.61 197.96 35.18 o 11 4 0 77.12 75.68 30.02 o 12 4 0 18.06 20.65 25.73 o 13 4 0 1.98 25.09 28.98 o 1 5 0 277.34 205.87 12.53 o 2 5 0 2140.01 2363.09 294.20 o 3 5 0 5594.22 6003.83 340.18 o 4 5 0 5527.23 5948.36 241.12 o 5 5 0 1253.89 1117.30 34.94 o 6 5 0 1192.92 1139.02 53.68 o 7 5 0 997.47 1055.08 54.63 o 8 5 0 79.18 117.44 26.60 o 9 5 0 1335.50 1743.86 75.91 o 10 5 0 525.15 515.27 47.96 o 11 5 0 82.61 75.52 29.78 o 12 5 0 0.22 -34.78 17.39 o 0 6 0 8512.78 9408.21 287.57 o 1 6 0 62.80 53.70 10.88 o 2 6 0 10425.41 11538.26 198.88 o 3 6 0 98.62 91.80 15.52 o 4 6 0 969.27 817.91 30.89 o 5 6 0 2041.93 2239.76 87.78 o 6 6 0 8.87 21.52 21.76 o 7 6 0 16.53 33.27 25.41 o 8 6 0 6.17 -39.23 19.61 o 9 6 0 107.75 89.09 32.56 o 10 6 0 7.67 -2.78 26.52 o 11 6 0 26.59 45.66 29.70 o 12 6 0 160.32 199.95 41.69 o 1 7 0 31.03 11.51 13.31 o 2 7 0 2599.11 2737.12 266.37 o 3 7 0 276.33 389.64 66.58 o 4 7 0 1276.02 1350.97 40.82 o 5 7 0 3.90 18.23 16.91 o 6 7 0 1054.29 1164.03 59.48 o 7 7 0 1997.85 2176.95 81.71 o 8 7 0 189.87 225.44 36.45 o 9 7 0 2268.71 2762.50 99.81 o 10 7 0 46.00 36.13 29.54 o 11 7 0 1049.34 1405.35 83.93 o 0 8 0 1062.95 1192.61 29.48 o 1 8 0 296.17 142.12 46.14 o 2 8 0 1082.25 1101.73 116.25 o 3 8 0 1675.33 2029.76 185.89 o 4 8 0 356.19 351.01 25.30 o 5 8 0 2198.94 2433.13 168.86 o 6 8 0 666.57 664.64 48.84 o 7 8 0 560.56 637.96 51.54 o 8 8 0 215.35 257.36 39.15 o 9 8 0 485.86 516.39 53.44 o 10 8 0 5.51 58.76 29.54 o 11 8 0 210.80 265.93 45.50 o 1 9 0 1484.38 1997.07 47.32 o 2 9 0 1590.34 1804.43 286.26 o 3 9 0 2501.23 2788.17 283.76 o 4 9 0 2257.05 2604.28 254.14 o 5 9 0 446.76 537.22 34.06 o 6 9 0 1410.15 1483.25 70.04 o 7 9 0 39.34 7.86 27.55 o 8 9 0 13.28 20.88 27.95 o 9 9 0 444.68 487.32 52.57 o 10 9 0 219.98 299.44 42.88 o 0 10 0 107.39 80.75 21.28 o 1 10 0 3243.63 3840.97 248.94 o 2 10 0 748.43 717.76 76.43 o 3 10 0 605.33 741.15 146.63 o 4 10 0 35.14 16.10 17.08 o 5 10 0 2.81 6.23 24.34 o 6 10 0 25.18 14.77 25.89 o 7 10 0 338.42 366.31 47.41 o 8 10 0 49.00 73.13 31.60 o 9 10 0 85.96 114.43 36.45 o 1 11 0 77.31 48.63 40.10 o 2 11 0 190.61 140.76 23.19 o 3 11 0 290.73 280.88 151.95 o 4 11 0 438.15 572.00 153.57 o 5 11 0 1140.35 1226.19 135.67 o 6 11 0 4.73 76.39 29.70 o 7 11 0 595.56 617.63 57.01 o 8 11 0 535.49 662.34 61.62 o 0 12 0 21.12 4.66 20.88 o 1 12 0 475.66 367.04 138.37 o 2 12 0 197.79 187.18 90.68 o 3 12 0 82.57 96.81 21.54 o 4 12 0 677.75 928.37 84.17 o 5 12 0 87.49 78.48 22.32 o 6 12 0 38.57 58.36 29.38 o 7 12 0 17.61 -28.82 23.66 o 1 13 0 179.66 41.12 37.52 o 2 13 0 36.78 39.60 19.77 o 3 13 0 185.00 276.23 29.47 o 4 13 0 86.39 147.73 25.64 o 5 13 0 211.34 201.27 34.18 o 0 14 0 8.23 -15.23 24.58 o 1 14 0 12.74 -25.82 15.58 o 2 0 1 55893.02 55062.95 106.00 o 3 0 1 1847.55 1516.88 34.52 o 4 0 1 7861.42 7842.44 52.52 o 5 0 1 1530.00 1227.44 95.49 o 6 0 1 6271.44 7705.42 73.06 o 7 0 1 131.68 133.80 22.95 o 8 0 1 867.04 959.95 47.33 o 9 0 1 424.80 331.53 35.42 o 10 0 1 506.35 623.19 46.14 o 11 0 1 2079.84 2367.85 86.32 o 12 0 1 3.34 20.33 22.87 o 13 0 1 160.90 131.26 35.34 o -6 1 1 2828.00 2751.62 64.24 o -5 1 1 6541.86 7749.52 93.22 o -4 1 1 1561.68 1351.91 39.31 o -3 1 1 20083.21 22203.07 119.98 o -2 1 1 2432.31 2656.42 28.10 o -1 1 1 3659.75 3376.49 23.29 o 1 1 1 3512.12 3330.34 36.13 o 2 1 1 2606.37 2478.62 38.27 o 3 1 1 19902.48 21992.02 187.08 o 4 1 1 1919.46 1848.25 45.46 o 5 1 1 6120.37 6726.67 89.09 o 6 1 1 3433.93 3593.42 73.05 o 7 1 1 607.67 569.19 36.13 o 8 1 1 3296.69 3392.91 83.54 o 9 1 1 251.98 216.78 29.62 o 10 1 1 1160.28 1260.11 61.86 o 11 1 1 48.81 5.48 24.93 o 12 1 1 329.77 364.56 45.90 o 13 1 1 294.34 367.89 48.20 o -6 2 1 352.41 475.97 32.32 o -5 2 1 5914.78 6694.03 89.33 o -4 2 1 150.01 134.20 20.49 o -3 2 1 8212.64 8199.75 81.31 o -2 2 1 40426.49 42888.68 128.72 o -1 2 1 8497.47 8477.44 79.09 o 0 2 1 28117.29 27839.97 949.71 o 1 2 1 8276.31 8927.21 80.44 o 2 2 1 40177.61 42176.54 164.93 o 3 2 1 7546.55 6921.98 55.39 o 4 2 1 166.35 150.89 16.11 o 5 2 1 5672.11 6314.94 91.79 o 6 2 1 358.79 388.70 31.45 o 7 2 1 572.01 481.13 35.57 o 8 2 1 165.80 128.00 25.97 o 9 2 1 1273.98 1257.10 60.03 o 10 2 1 236.56 210.19 35.89 o 11 2 1 253.69 300.08 39.15 o 12 2 1 137.79 76.87 33.67 o 13 2 1 305.59 274.03 44.23 o -5 3 1 3615.61 3975.05 73.85 o -4 3 1 271.61 268.56 24.62 o -3 3 1 6256.83 6819.97 85.60 o -2 3 1 25039.07 28451.13 122.18 o -1 3 1 12313.08 12453.76 93.46 o 0 3 1 699.10 295.11 12.55 o 1 3 1 12433.92 13162.92 163.34 o 2 3 1 25117.80 27232.57 152.54 o 3 3 1 6170.53 6082.43 267.05 o 4 3 1 282.11 253.15 25.73 o 5 3 1 3667.71 3842.12 75.60 o 6 3 1 1046.08 1167.29 48.20 o 7 3 1 1414.75 1372.08 55.43 o 8 3 1 751.24 740.87 47.96 o 9 3 1 2290.83 2605.67 83.30 o 10 3 1 293.03 293.73 37.48 o 11 3 1 893.12 782.80 57.73 o 12 3 1 57.77 79.33 30.57 o 13 3 1 288.23 246.56 43.83 o -5 4 1 7409.01 8221.19 111.25 o -4 4 1 2648.09 2505.78 63.53 o -3 4 1 4944.59 5968.65 91.72 o -2 4 1 9028.95 9421.36 207.61 o -1 4 1 1532.39 1243.44 32.80 o 0 4 1 10020.52 8790.50 149.37 o 1 4 1 1456.90 1149.80 82.94 o 2 4 1 9794.50 10521.70 106.88 o 3 4 1 4648.89 4796.23 81.51 o 4 4 1 2930.69 2549.85 62.26 o 5 4 1 7659.69 7643.59 108.71 o 6 4 1 123.65 150.87 25.41 o 7 4 1 1473.39 1581.00 60.59 o 8 4 1 218.21 206.30 29.70 o 9 4 1 83.95 81.63 25.57 o 10 4 1 674.88 913.82 60.19 o 11 4 1 661.27 593.33 55.11 o 12 4 1 194.97 153.41 39.31 o 13 4 1 451.82 571.49 59.71 o -5 5 1 1627.85 1774.51 60.27 o -4 5 1 4391.20 4831.54 91.87 o -3 5 1 2426.05 2671.34 74.33 o -2 5 1 1886.61 2121.37 56.70 o -1 5 1 12.57 -5.56 12.86 o 0 5 1 3163.16 2437.16 128.36 o 1 5 1 10.73 26.44 10.47 o 2 5 1 2018.08 2015.20 57.49 o 3 5 1 2322.79 1946.83 55.11 o 4 5 1 3760.53 3841.72 81.95 o 5 5 1 1697.28 1645.87 58.44 o 6 5 1 6310.21 7229.87 122.05 o 7 5 1 332.30 337.56 37.00 o 8 5 1 388.98 402.52 40.26 o 9 5 1 147.23 177.40 34.22 o 10 5 1 169.21 127.13 33.99 o 11 5 1 476.83 512.73 51.61 o 12 5 1 138.08 104.98 37.56 o -5 6 1 232.47 308.81 33.51 o -4 6 1 376.40 412.44 37.72 o -3 6 1 3828.93 4357.32 98.94 o -2 6 1 191.90 164.06 23.11 o -1 6 1 5353.36 5051.65 86.95 o 0 6 1 4825.40 4418.85 159.97 o 1 6 1 5444.41 6403.62 197.05 o 2 6 1 149.27 166.91 29.54 o 3 6 1 3254.51 2942.04 71.31 o 4 6 1 365.43 277.77 29.62 o 5 6 1 270.42 268.71 31.60 o 6 6 1 1003.92 1064.93 54.71 o 7 6 1 533.63 630.10 47.88 o 8 6 1 684.96 652.25 51.22 o 9 6 1 759.64 724.27 54.71 o 10 6 1 60.65 32.72 28.90 o 11 6 1 197.69 317.79 44.55 o 12 6 1 45.30 40.82 28.59 o -5 7 1 649.38 612.23 47.96 o -4 7 1 1291.64 1520.73 71.86 o -3 7 1 461.67 365.43 38.67 o -2 7 1 137.62 163.18 22.87 o -1 7 1 936.05 500.42 29.38 o 0 7 1 1062.42 688.77 66.22 o 1 7 1 932.40 842.42 33.71 o 2 7 1 118.55 150.95 33.91 o 3 7 1 527.42 402.67 34.54 o 4 7 1 1337.15 1139.57 52.89 o 5 7 1 727.24 598.10 44.23 o 6 7 1 1485.84 1605.93 69.00 o 7 7 1 1369.62 1627.13 71.63 o 8 7 1 2214.31 2681.74 93.78 o 9 7 1 253.99 368.69 45.82 o 10 7 1 195.03 151.19 35.81 o 11 7 1 141.10 151.83 38.19 o -5 8 1 132.88 92.27 34.15 o -4 8 1 2189.10 2459.96 91.56 o -3 8 1 341.42 347.88 37.48 o -2 8 1 268.15 216.86 25.09 o -1 8 1 809.23 495.42 30.97 o 0 8 1 800.43 324.76 46.54 o 1 8 1 776.88 491.74 34.03 o 2 8 1 263.69 205.66 30.57 o 3 8 1 295.70 162.63 28.19 o 4 8 1 2378.64 2381.11 75.44 o 5 8 1 152.65 129.91 28.43 o 6 8 1 1295.43 1418.93 68.77 o 7 8 1 112.50 54.24 27.87 o 8 8 1 237.60 301.99 41.13 o 9 8 1 58.99 37.08 28.19 o 10 8 1 140.30 197.01 39.70 o 11 8 1 3.83 6.35 27.24 o -5 9 1 1513.27 2060.06 94.65 o -4 9 1 3.23 15.48 30.49 o -3 9 1 236.26 277.61 35.18 o -2 9 1 525.87 478.51 33.83 o -1 9 1 1037.03 674.33 38.91 o 0 9 1 384.26 129.86 28.27 o 1 9 1 1088.68 1010.69 43.40 o 2 9 1 542.62 437.14 36.37 o 3 9 1 267.47 263.63 34.07 o 4 9 1 1.24 11.04 21.52 o 5 9 1 1278.85 1319.75 64.72 o 6 9 1 344.01 350.50 41.77 o 7 9 1 1574.23 1725.36 81.00 o 8 9 1 245.35 345.90 44.63 o 9 9 1 1045.40 1275.84 77.26 o 10 9 1 113.97 121.25 36.69 o -5 10 1 38.90 67.97 37.32 o -4 10 1 70.39 29.06 28.51 o -3 10 1 1621.76 2137.80 75.83 o -2 10 1 1165.29 1249.71 53.68 o -1 10 1 1058.21 701.72 42.09 o 0 10 1 717.90 337.81 18.93 o 1 10 1 1058.08 809.57 32.84 o 2 10 1 1170.34 953.52 50.26 o 3 10 1 1550.92 1518.98 69.32 o 4 10 1 112.39 99.34 28.27 o 5 10 1 24.93 51.06 26.60 o 6 10 1 4.83 60.91 24.85 o 7 10 1 34.57 75.83 30.89 o 8 10 1 115.77 94.81 31.60 o 9 10 1 121.42 154.84 38.59 o -5 11 1 131.20 164.13 43.52 o -4 11 1 1691.12 2222.85 91.40 o -3 11 1 193.39 209.00 30.97 o -2 11 1 1045.47 915.96 51.46 o -1 11 1 9.39 -5.24 16.68 o 0 11 1 211.43 86.49 21.76 o 1 11 1 11.18 14.77 17.55 o 2 11 1 977.14 866.10 52.41 o 3 11 1 193.26 169.61 35.02 o 4 11 1 1692.55 1879.17 78.69 o 5 11 1 113.77 80.60 30.97 o 6 11 1 1150.60 1335.23 75.68 o 7 11 1 165.24 117.28 35.02 o 8 11 1 72.83 73.85 34.86 o -5 12 1 527.00 753.50 63.29 o -4 12 1 9.99 18.98 24.62 o -3 12 1 225.90 122.92 29.22 o -2 12 1 116.76 73.13 23.19 o -1 12 1 88.67 40.89 23.90 o 0 12 1 108.78 -0.95 14.81 o 1 12 1 70.62 38.91 22.47 o 2 12 1 135.25 146.27 33.03 o 3 12 1 237.94 279.28 41.69 o 4 12 1 13.92 -22.79 22.08 o 5 12 1 515.00 514.32 51.06 o 6 12 1 29.33 36.37 28.19 o 7 12 1 11.42 -23.27 25.89 o -5 13 1 189.54 96.96 35.57 o -4 13 1 35.22 18.18 22.31 o -3 13 1 66.38 30.89 22.47 o -2 13 1 148.02 95.05 26.68 o -1 13 1 177.49 35.26 24.06 o 0 13 1 4.92 -7.86 12.73 o 1 13 1 187.44 28.19 29.38 o 2 13 1 136.43 89.41 27.87 o 3 13 1 86.01 114.90 38.04 o 4 13 1 22.84 36.13 27.79 o 5 13 1 172.46 110.22 33.59 o -1 14 1 31.03 -9.53 20.73 o 0 14 1 4.39 -12.71 20.01 o 1 14 1 26.66 -9.13 20.49 o 1 0 2 3119.66 3166.60 64.74 o 2 0 2 1567.75 1708.47 36.75 o 3 0 2 3817.48 3986.87 114.60 o 4 0 2 31.31 59.05 10.12 o 5 0 2 132.03 136.64 28.39 o 6 0 2 962.16 1004.23 54.24 o 7 0 2 8.94 4.53 16.83 o 8 0 2 139.10 220.28 28.11 o 9 0 2 455.45 504.40 40.18 o 10 0 2 60.54 92.51 26.60 o 11 0 2 105.56 107.60 27.24 o 12 0 2 1658.88 1706.30 79.49 o 13 0 2 13.95 6.11 26.92 o -6 1 2 1523.93 1609.51 50.74 o -5 1 2 8047.26 8413.92 98.31 o -4 1 2 94.13 151.83 21.20 o -3 1 2 7052.64 7758.41 86.55 o -2 1 2 2042.82 2080.46 28.98 o -1 1 2 1712.32 1988.99 18.98 o 0 1 2 1050.87 921.20 44.03 o 1 1 2 1640.15 2157.58 35.97 o 2 1 2 1869.97 1781.98 34.07 o 3 1 2 7004.04 7747.63 72.22 o 4 1 2 82.46 85.53 13.25 o 5 1 2 7975.63 7613.73 92.27 o 6 1 2 1419.63 1423.38 48.76 o 7 1 2 3244.18 3079.10 74.72 o 8 1 2 808.93 818.45 44.87 o 9 1 2 232.97 170.88 28.59 o 10 1 2 287.75 252.44 35.42 o 11 1 2 781.93 1020.38 60.35 o 12 1 2 63.12 56.46 28.19 o 13 1 2 367.74 287.30 42.64 o -6 2 2 3494.72 3876.90 77.34 o -5 2 2 3289.15 3565.07 67.58 o -4 2 2 3850.06 3858.08 69.24 o -3 2 2 10984.92 11450.05 108.39 o -2 2 2 22845.75 22949.01 330.93 o -1 2 2 24328.26 24380.58 547.67 o 0 2 2 1947.06 1522.96 194.11 o 1 2 2 24753.07 27993.29 116.97 o 2 2 2 23857.90 25806.26 133.25 o 3 2 2 11267.99 11375.78 68.14 o 4 2 2 4295.23 3974.91 46.69 o 5 2 2 3115.23 2968.64 63.45 o 6 2 2 3430.82 3604.61 73.93 o 7 2 2 312.27 325.97 31.21 o 8 2 2 310.95 254.90 30.02 o 9 2 2 125.45 94.97 24.54 o 10 2 2 968.61 965.04 57.49 o 11 2 2 121.80 199.31 32.48 o 12 2 2 541.67 568.16 53.84 o 13 2 2 283.76 343.91 47.33 o -5 3 2 1632.88 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