#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221198.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_2221198_Fobs loop_ _publ_author_name 'Hu, Pu-Zhou' 'Qin, Jian-Hua' 'Wang, Jian-Ge' _publ_section_title ; Poly[[tris[\m-2,2'-(butane-1,4-diyldithio)bis(1,3,4-thiadiazole)-\k^2^N^4^:N^4'^]copper(II)] bis(perchlorate)] ; _journal_coeditor_code SU2097 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m307 _journal_volume 65 _journal_year 2009 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.5455 _cell_length_b 10.5455 _cell_length_c 33.7278 _exptl_crystal_F_000 1731.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file su2097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KK in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 442.20 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -1 2 0 120.63 70.32 9.82 o 0 3 0 45472.38 45520.77 234.62 o -2 4 0 1854.84 2206.20 27.84 o -4 5 0 70063.19 67172.23 325.50 o -1 5 0 697.92 691.48 18.23 o -3 6 0 12561.51 12016.93 89.01 o 0 6 0 7525.24 8207.09 90.94 o -5 7 0 3488.36 3095.51 54.56 o -2 7 0 2063.41 1833.83 42.77 o -7 8 0 12021.68 12100.85 127.47 o -4 8 0 10608.39 11282.73 116.89 o -1 8 0 1293.69 1272.05 51.41 o -6 9 0 946.10 994.81 65.07 o -3 9 0 4973.70 4815.54 87.36 o 0 9 0 38.39 13.90 20.41 o -8 10 0 5967.24 6139.35 124.83 o -5 10 0 7.39 11.64 21.54 o -2 10 0 2567.98 3210.51 78.94 o -10 11 0 796.32 1008.60 62.49 o -7 11 0 2659.01 2961.26 105.28 o -4 11 0 3560.42 3807.66 148.97 o -1 11 0 184.06 128.58 47.88 o -9 12 0 285.57 309.18 38.23 o -6 12 0 162.33 156.14 35.34 o -3 12 0 607.93 408.71 59.81 o -8 13 0 84.60 39.79 32.55 o -5 13 0 276.43 148.90 38.28 o -1 1 1 1299.14 1226.56 39.87 o -3 2 1 3261.30 2775.29 32.38 o 0 2 1 3864.50 3047.67 32.38 o -5 3 1 17666.15 17974.58 111.47 o -2 3 1 15938.59 17708.29 98.22 o 1 3 1 3336.65 3548.37 40.08 o -7 4 1 567.76 564.86 23.67 o -4 4 1 12586.52 14432.94 96.01 o -1 4 1 17075.86 16448.18 107.56 o 2 4 1 712.84 539.00 21.01 o -9 5 1 967.92 880.99 55.11 o -6 5 1 45.10 37.34 10.66 o -3 5 1 470.43 557.84 17.02 o 0 5 1 783.06 688.67 19.63 o 3 5 1 16008.83 15796.57 159.28 o -11 6 1 1973.52 2377.43 79.44 o -8 6 1 1389.90 1114.25 43.54 o -5 6 1 7601.37 8491.13 73.14 o -2 6 1 34245.32 34049.39 205.62 o 1 6 1 67.80 65.08 14.84 o 4 6 1 376.53 253.80 29.94 o -13 7 1 16.75 15.85 30.79 o -10 7 1 225.54 101.28 24.53 o -7 7 1 1690.86 1688.76 44.68 o -4 7 1 5610.75 6273.89 81.06 o -1 7 1 8469.57 8428.95 128.21 o 2 7 1 298.25 467.10 34.79 o 5 7 1 40.64 29.81 27.18 o -12 8 1 1285.52 1177.17 66.08 o -9 8 1 92.84 61.32 21.32 o -6 8 1 1031.14 908.19 40.35 o -3 8 1 3955.58 3370.45 60.72 o 0 8 1 694.60 586.75 41.61 o 3 8 1 2.34 27.20 22.59 o -11 9 1 542.68 646.18 46.96 o -8 9 1 263.36 337.42 32.86 o -5 9 1 501.17 541.06 35.83 o -2 9 1 767.49 802.71 46.80 o 1 9 1 3.41 42.64 22.27 o 4 9 1 752.63 864.90 64.68 o -13 10 1 5.49 16.38 40.10 o -10 10 1 200.90 162.95 33.65 o -7 10 1 69.39 61.28 22.54 o -4 10 1 1113.97 886.43 57.92 o -1 10 1 1999.10 2308.91 71.26 o 2 10 1 174.54 52.59 33.61 o -12 11 1 153.61 163.49 46.04 o -9 11 1 48.07 4.35 23.24 o -6 11 1 128.06 94.67 27.79 o -3 11 1 35.45 9.80 22.09 o 0 11 1 327.37 375.79 52.22 o -11 12 1 17.24 -26.55 29.05 o -8 12 1 139.62 52.64 29.14 o -5 12 1 868.12 1019.45 62.67 o -2 12 1 20.00 8.85 32.84 o -10 13 1 426.51 402.62 56.90 o -7 13 1 135.88 212.97 40.80 o -4 13 1 931.17 1031.11 76.65 o 0 1 2 15300.09 16017.30 110.29 o -2 2 2 43446.29 46638.64 217.28 o 1 2 2 404.40 380.17 13.32 o -4 3 2 10039.85 9243.00 70.14 o -1 3 2 33686.01 34401.50 182.09 o 2 3 2 5239.88 5231.49 57.81 o -6 4 2 94.95 50.67 9.48 o -3 4 2 574.26 680.42 29.93 o 0 4 2 3514.24 4201.99 52.27 o 3 4 2 2117.92 2156.60 40.39 o -8 5 2 3177.16 3124.11 58.73 o -5 5 2 23713.89 22971.04 139.34 o -2 5 2 5228.95 4530.40 57.16 o 1 5 2 3699.25 3617.34 53.09 o 4 5 2 3743.63 4083.43 79.60 o -10 6 2 1018.35 1243.39 58.44 o -7 6 2 607.81 594.40 28.60 o -4 6 2 48.19 8.61 8.28 o -1 6 2 13956.45 14262.50 111.45 o 2 6 2 1811.10 1732.14 45.69 o 5 6 2 203.70 343.40 39.22 o -12 7 2 67.62 70.91 30.82 o -9 7 2 82.33 83.30 21.97 o -6 7 2 28.39 5.09 12.58 o -3 7 2 306.80 261.33 18.72 o 0 7 2 260.63 415.45 26.50 o 3 7 2 127.89 115.95 24.72 o 6 7 2 82.42 37.53 31.31 o -11 8 2 757.31 769.97 53.56 o -8 8 2 1432.82 1441.29 63.53 o -5 8 2 580.22 506.01 32.46 o -2 8 2 351.91 254.41 23.21 o 1 8 2 1592.93 1347.13 53.14 o 4 8 2 112.41 81.48 32.29 o -13 9 2 16.26 -34.22 28.77 o -10 9 2 249.27 160.07 28.44 o -7 9 2 71.00 9.56 20.85 o -4 9 2 3.42 8.16 17.45 o -1 9 2 8.07 17.34 18.86 o 2 9 2 1733.09 1664.54 65.58 o -12 10 2 7.73 17.70 29.18 o -9 10 2 62.13 64.44 27.92 o -6 10 2 7.53 -2.62 18.16 o -3 10 2 3599.73 3374.54 81.91 o 0 10 2 2060.33 2168.76 79.29 o 3 10 2 11.83 -41.39 36.60 o -11 11 2 125.02 71.40 34.13 o -8 11 2 1184.22 1431.62 60.38 o -5 11 2 150.12 98.56 34.04 o -2 11 2 26.99 34.14 25.19 o 1 11 2 110.47 147.87 43.26 o -10 12 2 183.66 63.66 31.80 o -7 12 2 48.64 58.87 28.71 o -4 12 2 301.47 327.51 43.63 o -1 12 2 192.72 26.75 42.19 o -9 13 2 419.69 374.29 72.76 o -6 13 2 293.44 155.59 44.47 o -3 13 2 78.59 40.64 40.10 o 1 1 3 24334.59 30206.01 161.76 o -1 2 3 86752.58 94095.16 442.05 o 2 2 3 27161.47 25504.03 138.62 o -3 3 3 14938.09 15266.22 104.02 o 0 3 3 18720.23 20437.96 132.94 o 3 3 3 8995.54 9450.49 80.81 o -5 4 3 5942.87 5832.40 54.96 o -2 4 3 4118.45 4570.22 41.72 o 1 4 3 1182.84 918.35 23.04 o 4 4 3 19039.60 18365.76 158.20 o -7 5 3 236.66 314.09 20.04 o -4 5 3 311.81 369.18 15.74 o -1 5 3 21624.21 22152.01 142.89 o 2 5 3 1759.35 1834.85 43.16 o 5 5 3 6.89 -25.07 17.27 o -9 6 3 4.36 -15.49 16.57 o -6 6 3 7637.83 7535.80 83.00 o -3 6 3 3905.61 3981.67 73.81 o 0 6 3 6123.62 5283.17 71.79 o 3 6 3 10023.19 10664.59 134.05 o 6 6 3 138.81 131.03 32.64 o -11 7 3 1940.70 1862.16 73.54 o -8 7 3 3767.64 3822.98 75.21 o -5 7 3 19688.18 19354.77 143.77 o -2 7 3 7758.48 7291.73 80.27 o 1 7 3 4858.61 4354.92 98.87 o 4 7 3 481.14 388.48 38.79 o -13 8 3 842.00 1105.18 69.52 o -10 8 3 1010.73 915.81 72.29 o -7 8 3 15269.60 15413.00 146.60 o -4 8 3 2238.68 2123.91 49.39 o -1 8 3 612.14 600.24 32.22 o 2 8 3 226.15 169.68 27.99 o 5 8 3 330.43 319.98 51.72 o -12 9 3 1128.63 1271.31 78.26 o -9 9 3 3.14 -3.74 21.14 o -6 9 3 854.96 716.36 39.66 o -3 9 3 136.17 57.45 20.39 o 0 9 3 5571.60 5815.78 94.53 o 3 9 3 1178.97 1040.45 86.63 o -11 10 3 277.64 336.96 42.73 o -8 10 3 1272.35 1075.50 51.17 o -5 10 3 5656.59 5595.99 111.10 o -2 10 3 1834.13 1589.00 66.23 o 1 10 3 659.35 642.34 61.38 o -10 11 3 787.14 683.82 55.19 o -7 11 3 2774.25 2917.22 86.20 o -4 11 3 824.26 817.71 78.10 o -1 11 3 154.67 209.03 42.50 o -9 12 3 12.18 -24.45 25.49 o -6 12 3 876.99 1185.93 66.45 o -3 12 3 1133.94 1308.47 79.34 o -8 13 3 356.32 372.31 55.18 o -5 13 3 73.91 64.82 38.37 o -1 1 4 25916.95 23063.82 141.82 o -3 2 4 8600.14 9777.92 68.08 o 0 2 4 183013.81 179722.33 1209.65 o -5 3 4 14.48 85.97 9.33 o -2 3 4 1254.10 961.96 19.07 o 1 3 4 1513.70 1697.55 27.60 o -7 4 4 125.21 140.50 15.17 o -4 4 4 757.35 963.61 28.03 o -1 4 4 72746.71 66812.90 361.78 o 2 4 4 34681.79 32911.84 200.99 o -9 5 4 6109.01 5620.75 93.17 o -6 5 4 21109.20 18776.06 125.71 o -3 5 4 28335.83 28914.89 179.69 o 0 5 4 5104.65 4559.11 60.82 o 3 5 4 82.86 41.44 18.06 o -11 6 4 1966.32 2124.87 93.90 o -8 6 4 4287.15 4547.82 80.51 o -5 6 4 11491.26 11236.64 89.87 o -2 6 4 50.71 101.19 12.91 o 1 6 4 4754.55 4735.90 70.91 o 4 6 4 190.78 164.52 31.17 o -13 7 4 458.82 399.62 49.35 o -10 7 4 1597.23 1692.11 59.78 o -7 7 4 616.63 691.34 31.83 o -4 7 4 12682.55 12579.61 108.30 o -1 7 4 5117.82 4886.18 72.44 o 2 7 4 2683.58 2780.83 77.01 o 5 7 4 3.97 -22.70 25.86 o -12 8 4 59.80 67.91 32.36 o -9 8 4 2256.72 2189.96 62.67 o -6 8 4 7253.09 7527.28 105.16 o -3 8 4 138.60 112.14 23.29 o 0 8 4 2335.30 3111.99 80.97 o 3 8 4 1547.08 1740.75 65.45 o -11 9 4 316.14 175.53 35.08 o -8 9 4 25.45 27.75 19.86 o -5 9 4 1579.69 1752.53 54.93 o -2 9 4 4865.27 4768.34 89.82 o 1 9 4 984.24 846.13 48.99 o 4 9 4 28.82 71.61 41.68 o -13 10 4 214.76 153.71 47.61 o -10 10 4 2212.04 2392.73 82.49 o -7 10 4 3283.62 3548.44 102.36 o -4 10 4 1283.91 1460.98 56.59 o -1 10 4 51.29 27.51 22.68 o 2 10 4 1227.73 1347.44 81.87 o -12 11 4 653.93 669.36 58.95 o -9 11 4 301.03 393.01 42.97 o -6 11 4 45.71 52.97 25.43 o -3 11 4 393.50 451.05 44.92 o 0 11 4 9.55 -25.04 30.68 o -11 12 4 148.13 221.29 41.32 o -8 12 4 1267.47 1494.31 72.82 o -5 12 4 731.72 661.06 61.23 o -2 12 4 832.03 773.72 59.87 o -10 13 4 370.57 278.70 51.14 o -7 13 4 128.88 144.89 42.40 o -4 13 4 316.20 374.87 60.87 o 0 1 5 65.71 117.09 7.19 o -2 2 5 20778.16 23026.20 120.15 o 1 2 5 297.83 386.43 24.51 o -4 3 5 12072.36 11554.88 79.78 o -1 3 5 8133.13 8999.86 66.13 o 2 3 5 255.38 265.24 20.39 o -6 4 5 10288.86 11119.14 87.01 o -3 4 5 7458.89 6907.78 57.31 o 0 4 5 44374.19 46295.35 271.70 o 3 4 5 5473.76 5684.40 68.00 o -8 5 5 3774.62 3842.25 83.48 o -5 5 5 26.81 -6.34 7.93 o -2 5 5 1990.79 1581.04 30.49 o 1 5 5 5620.99 5671.31 72.45 o 4 5 5 689.01 884.25 42.15 o -10 6 5 7.28 8.21 24.37 o -7 6 5 271.09 376.28 21.88 o -4 6 5 4.92 6.02 8.65 o -1 6 5 157.33 115.92 13.28 o 2 6 5 99.07 101.03 18.79 o 5 6 5 569.29 508.69 46.26 o -12 7 5 4.12 12.74 29.43 o -9 7 5 931.59 963.01 57.29 o -6 7 5 5995.42 6079.03 80.27 o -3 7 5 15730.68 15428.56 124.06 o 0 7 5 292.08 286.40 23.99 o 3 7 5 35.06 -3.37 18.79 o 6 7 5 21.14 -21.45 48.16 o -11 8 5 1831.29 1781.96 72.71 o -8 8 5 1803.23 1866.93 56.31 o -5 8 5 5508.64 4700.88 72.74 o -2 8 5 1232.85 1303.53 57.24 o 1 8 5 473.20 516.66 37.73 o 4 8 5 162.19 91.94 34.40 o -13 9 5 47.35 98.68 36.42 o -10 9 5 668.71 539.71 50.19 o -7 9 5 921.52 978.78 45.47 o -4 9 5 712.57 754.02 39.98 o -1 9 5 250.38 182.87 24.91 o 2 9 5 35.95 102.14 31.84 o -12 10 5 60.47 54.47 36.52 o -9 10 5 183.26 274.55 36.60 o -6 10 5 1678.55 1641.62 65.19 o -3 10 5 448.33 561.52 40.48 o 0 10 5 761.87 809.33 63.71 o -11 11 5 384.95 349.11 44.56 o -8 11 5 8.05 -1.36 22.35 o -5 11 5 186.26 244.89 36.47 o -2 11 5 374.91 435.77 45.72 o 1 11 5 40.93 11.65 35.76 o -10 12 5 93.30 101.90 34.82 o -7 12 5 1183.59 1094.21 76.30 o -4 12 5 16.19 31.89 33.42 o -1 12 5 73.52 50.56 39.26 o -9 13 5 2.36 10.02 32.98 o -6 13 5 6.41 56.93 36.35 o 0 0 6 9144.36 8597.18 162.84 o 1 1 6 35906.91 33525.63 163.97 o -1 2 6 195543.80 203621.80 1035.45 o 2 2 6 1313.53 1654.13 30.39 o -3 3 6 18884.25 17760.74 105.55 o 0 3 6 33400.68 36359.68 213.82 o 3 3 6 12263.02 13039.07 105.57 o -5 4 6 1836.92 1454.40 27.90 o -2 4 6 527.68 850.00 18.97 o 1 4 6 351.52 294.01 15.12 o 4 4 6 1258.67 1198.53 44.46 o -7 5 6 9505.85 9550.38 102.06 o -4 5 6 9447.78 9768.14 85.70 o -1 5 6 1216.82 1352.74 27.88 o 2 5 6 578.93 631.63 29.16 o 5 5 6 178.19 177.46 27.72 o -9 6 6 2757.11 2585.07 69.08 o -6 6 6 6.15 0.97 9.73 o -3 6 6 3823.01 4077.46 56.41 o 0 6 6 2833.60 2770.34 55.79 o 3 6 6 3591.08 3442.00 74.84 o 6 6 6 1278.89 1364.83 69.15 o -11 7 6 22.17 38.76 26.21 o -8 7 6 1529.40 1683.76 52.55 o -5 7 6 20529.50 20713.16 141.27 o -2 7 6 314.48 257.60 23.36 o 1 7 6 1565.26 1565.53 46.81 o 4 7 6 21.18 -11.49 20.37 o -13 8 6 48.93 11.32 31.36 o -10 8 6 4.88 -0.95 20.00 o -7 8 6 2360.75 2111.96 58.96 o -4 8 6 284.44 310.79 32.61 o -1 8 6 6155.73 5793.51 86.03 o 2 8 6 12.06 12.01 23.64 o 5 8 6 1.76 -25.85 33.30 o -12 9 6 3.04 -25.92 27.27 o -9 9 6 718.67 566.78 45.30 o -6 9 6 5203.08 4907.11 88.87 o -3 9 6 246.90 210.71 26.77 o 0 9 6 1044.42 1020.02 50.10 o 3 9 6 779.83 926.03 77.37 o -11 10 6 2846.79 3487.26 232.86 o -8 10 6 669.60 841.85 47.11 o -5 10 6 2369.66 2545.43 76.62 o -2 10 6 5.19 -19.89 25.42 o 1 10 6 328.53 164.70 39.88 o -10 11 6 6.22 10.65 27.75 o -7 11 6 23.53 -2.42 24.73 o -4 11 6 1002.35 697.43 59.12 o -1 11 6 122.97 67.93 35.40 o -9 12 6 420.74 348.63 76.29 o -6 12 6 82.25 77.14 34.99 o -3 12 6 247.35 329.62 45.39 o -8 13 6 884.10 950.39 75.45 o -5 13 6 428.98 467.69 58.44 o -1 1 7 65956.90 62317.99 323.52 o -3 2 7 70517.45 71200.92 343.09 o 0 2 7 615.46 745.74 17.69 o -5 3 7 21448.19 21987.21 132.99 o -2 3 7 2488.21 2144.04 28.85 o 1 3 7 39463.02 39975.83 220.49 o -7 4 7 1447.67 1493.70 35.94 o -4 4 7 6299.23 5445.43 53.24 o -1 4 7 11512.77 11875.03 87.77 o 2 4 7 17700.91 16145.14 145.77 o -9 5 7 8536.83 8598.55 118.06 o -6 5 7 823.79 836.75 25.07 o -3 5 7 27221.94 28376.68 161.80 o 0 5 7 5578.16 5233.92 80.93 o 3 5 7 8097.48 7410.86 94.09 o -11 6 7 97.85 42.00 26.86 o -8 6 7 4217.20 4044.23 68.72 o -5 6 7 14187.33 13583.22 103.83 o -2 6 7 25926.53 24207.65 161.64 o 1 6 7 4471.09 4705.15 72.05 o 4 6 7 78.37 106.41 24.53 o -13 7 7 179.59 128.45 43.06 o -10 7 7 1672.16 1673.53 66.19 o -7 7 7 15171.60 15379.71 142.66 o -4 7 7 13.51 -0.55 11.91 o -1 7 7 321.35 343.58 24.38 o 2 7 7 2333.66 2816.29 104.04 o 5 7 7 524.16 396.22 67.01 o -12 8 7 1209.10 1143.97 87.98 o -9 8 7 739.50 846.10 44.23 o -6 8 7 2471.84 2527.72 60.41 o -3 8 7 3258.21 3301.35 82.53 o 0 8 7 792.81 605.49 34.40 o 3 8 7 1169.10 1289.80 65.92 o -11 9 7 577.05 530.64 43.67 o -8 9 7 686.68 666.91 40.64 o -5 9 7 3814.27 3644.66 83.07 o -2 9 7 5467.41 5598.84 97.31 o 1 9 7 1651.99 1701.47 71.27 o 4 9 7 217.44 188.66 46.86 o -10 10 7 511.69 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