#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181294 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237271.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_2237271_Fobs loop_ _publ_author_name 'Ke, Fang' 'Wu, Wen' _publ_section_title ; catena-Poly[\m~2~-iodido-diiodidobis(\m~3~-pyridine-2-thione-\k^3^S:S:S)(\m~2~-pyridine-2-thione-\k^2^S:S)tricopper(I)] ; _journal_coeditor_code BH2469 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m87 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.956 _cell_angle_beta 100.088 _cell_angle_gamma 109.377 _cell_length_a 10.0350 _cell_length_b 10.9220 _cell_length_c 12.2500 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file bh2469Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070918e in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.25 _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' 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 0 0 1489.58 1059.30 57.42 o 2 0 0 3938.03 3524.84 185.16 o 4 0 0 2875.32 3287.75 205.78 o 5 0 0 4111.34 4255.01 159.88 o 6 0 0 2115.23 2170.67 90.02 o 7 0 0 515.49 557.93 38.78 o 8 0 0 2459.78 2378.96 155.66 o 9 0 0 1872.10 2028.27 143.91 o 10 0 0 19.87 65.01 43.53 o -11 1 0 1657.12 2195.24 166.25 o -10 1 0 888.53 1047.84 97.93 o -9 1 0 581.15 692.37 49.02 o -8 1 0 163.63 163.46 26.42 o -7 1 0 4992.11 5427.39 332.58 o -5 1 0 12575.89 12102.88 626.21 o -4 1 0 7439.30 7064.86 368.59 o -3 1 0 419.42 483.83 33.65 o -2 1 0 339.41 542.11 32.94 o -1 1 0 3545.38 3578.14 118.50 o 0 1 0 20035.78 22196.74 573.62 o 1 1 0 14552.47 15582.49 485.62 o 2 1 0 12872.23 13230.31 452.96 o 3 1 0 1090.27 1167.74 48.73 o 4 1 0 15786.10 15367.49 530.41 o 5 1 0 8716.69 8329.59 441.77 o 6 1 0 256.48 207.62 37.52 o 7 1 0 69.98 85.77 31.50 o 8 1 0 516.09 485.69 60.00 o 9 1 0 209.67 191.87 51.55 o 10 1 0 669.32 698.32 86.06 o -11 2 0 41.99 27.06 37.09 o -10 2 0 2208.73 2847.12 126.71 o -9 2 0 146.44 70.91 27.88 o -8 2 0 1660.57 1799.00 152.44 o -6 2 0 402.42 318.02 35.37 o -5 2 0 3492.56 3364.74 184.30 o -4 2 0 321.45 217.65 22.63 o -3 2 0 1526.94 1768.36 97.38 o -2 2 0 20927.79 22698.45 700.03 o -1 2 0 14573.08 15140.84 455.55 o 0 2 0 532.24 853.03 28.64 o 1 2 0 943.89 746.24 33.90 o 2 2 0 13764.87 15675.54 490.90 o 3 2 0 61033.42 60793.91 3078.92 o 4 2 0 131.11 103.95 24.20 o 5 2 0 3230.61 2994.72 177.14 o 6 2 0 24.90 31.93 28.21 o 7 2 0 595.48 532.23 60.29 o 8 2 0 12.56 37.09 35.65 o 9 2 0 0.43 -37.09 37.95 o -11 3 0 1484.14 1912.55 98.82 o -10 3 0 10.84 25.71 23.14 o -9 3 0 253.46 356.23 37.62 o -7 3 0 1585.35 1553.56 99.09 o -6 3 0 45.84 159.51 25.92 o -5 3 0 2289.58 2469.03 138.33 o -4 3 0 4671.20 4275.49 226.25 o -3 3 0 26210.70 26115.99 807.52 o -2 3 0 22455.99 23584.91 608.82 o -1 3 0 14752.39 15725.47 473.81 o 0 3 0 1866.00 1548.76 48.32 o 1 3 0 2786.09 3156.31 92.11 o 2 3 0 6896.41 7078.95 232.51 o 3 3 0 14305.78 14439.29 459.55 o 4 3 0 7365.27 7611.30 409.41 o 5 3 0 878.78 810.29 69.45 o 6 3 0 226.50 249.87 44.39 o 7 3 0 1715.34 1785.26 130.17 o 8 3 0 1670.92 1889.94 141.05 o 9 3 0 523.94 644.91 79.90 o -11 4 0 78.61 28.51 29.12 o -10 4 0 104.20 120.15 30.88 o -8 4 0 131.99 118.85 28.35 o -7 4 0 22284.91 22070.09 1131.56 o -6 4 0 3501.94 3521.26 194.18 o -5 4 0 5474.84 5697.35 184.13 o -4 4 0 20992.82 22515.03 694.52 o -3 4 0 3463.47 3580.29 98.28 o -2 4 0 105.87 84.22 13.26 o -1 4 0 4033.75 4493.84 124.06 o 0 4 0 14516.35 16084.15 419.78 o 1 4 0 7777.51 7886.63 216.65 o 2 4 0 42156.94 44425.68 1375.90 o 3 4 0 2128.49 2109.83 152.29 o 4 4 0 4946.91 5088.86 287.26 o 5 4 0 4089.18 4127.42 243.72 o 6 4 0 314.21 351.38 56.13 o 7 4 0 112.79 130.30 47.82 o 8 4 0 783.05 674.12 82.34 o -9 5 0 6068.64 6139.94 337.23 o -8 5 0 954.62 885.65 45.08 o -7 5 0 258.09 319.60 25.21 o -6 5 0 6140.79 6089.12 198.05 o -5 5 0 5150.41 5231.54 142.81 o -4 5 0 973.65 1154.35 38.05 o -3 5 0 28344.15 29175.71 755.80 o -2 5 0 6213.54 5961.07 217.84 o -1 5 0 86.02 44.13 10.52 o 0 5 0 1527.91 1354.54 50.12 o 1 5 0 955.22 1053.97 44.29 o 2 5 0 37.78 17.07 17.63 o 3 5 0 5551.70 5682.23 204.99 o 4 5 0 543.32 486.83 60.86 o 5 5 0 3006.52 2938.30 190.02 o 6 5 0 3982.56 3957.44 246.73 o 7 5 0 3.25 -21.19 34.94 o -9 6 0 43.99 65.01 24.63 o -8 6 0 2028.98 2185.16 146.56 o -7 6 0 61.67 74.43 13.45 o -6 6 0 1691.61 1735.76 55.54 o -5 6 0 6497.23 6973.28 187.50 o -4 6 0 8521.45 8598.66 230.54 o -3 6 0 1185.46 1188.07 68.12 o -2 6 0 16816.40 16547.82 433.77 o -1 6 0 237.39 254.14 20.49 o 0 6 0 1574.24 1638.11 58.92 o 1 6 0 786.50 781.27 38.48 o 2 6 0 674.12 711.13 39.66 o 3 6 0 1241.39 1285.72 69.37 o 4 6 0 190.85 216.50 50.98 o 5 6 0 4669.72 4923.18 296.71 o 6 6 0 35.29 53.98 41.67 o 7 6 0 1572.07 1602.97 135.61 o -11 7 0 156.28 154.64 45.68 o -10 7 0 2203.71 2775.91 170.69 o -9 7 0 428.61 521.20 58.85 o -8 7 0 4406.34 5076.68 272.36 o -7 7 0 4.86 12.60 24.20 o -6 7 0 5575.35 5797.22 216.53 o -5 7 0 3396.19 3730.57 111.03 o -4 7 0 1257.28 1285.98 45.06 o -3 7 0 4272.15 4360.47 124.27 o -2 7 0 5031.96 4901.86 245.41 o -1 7 0 115.13 90.11 17.69 o 0 7 0 9120.21 9227.89 275.42 o 1 7 0 5634.84 5551.92 254.27 o 2 7 0 23.29 1.73 18.27 o 3 7 0 1417.47 1373.57 79.10 o 4 7 0 121.06 67.58 41.38 o 5 7 0 614.82 675.70 81.62 o 6 7 0 276.17 211.49 64.15 o -11 8 0 491.49 603.11 71.60 o -10 8 0 984.61 1127.89 93.64 o -9 8 0 571.60 503.30 60.86 o -8 8 0 55.58 31.64 28.06 o -7 8 0 862.66 890.91 76.47 o -6 8 0 57.85 50.83 27.92 o -5 8 0 11392.29 11738.58 582.39 o -4 8 0 5899.22 5639.39 217.99 o -3 8 0 5274.05 4972.71 198.96 o -2 8 0 11838.47 12050.90 484.16 o -1 8 0 596.30 505.70 33.51 o 0 8 0 1329.39 1355.81 89.84 o 1 8 0 6539.02 6830.59 321.02 o 2 8 0 1718.04 1797.26 91.07 o 3 8 0 256.36 241.85 59.71 o 4 8 0 316.48 299.11 65.59 o 5 8 0 886.17 818.60 95.07 o -10 9 0 1141.62 1342.66 109.39 o -9 9 0 841.99 1015.91 88.63 o -8 9 0 606.10 607.98 66.30 o -7 9 0 9.78 -22.77 26.78 o -6 9 0 10.59 13.32 27.06 o -5 9 0 902.31 874.73 78.90 o -4 9 0 1679.11 1415.41 107.38 o -3 9 0 50.08 49.69 35.80 o -2 9 0 3253.24 3184.47 466.68 o -1 9 0 4518.36 4460.63 188.82 o 0 9 0 61.61 22.40 25.82 o 1 9 0 4252.39 4944.00 182.60 o 2 9 0 0.29 -16.46 22.79 o 3 9 0 19.02 20.62 43.67 o 4 9 0 133.32 114.41 58.13 o -10 10 0 45.82 66.44 39.81 o -9 10 0 1338.58 1476.52 117.14 o -8 10 0 670.31 619.13 72.17 o -7 10 0 26.86 19.33 31.64 o -6 10 0 658.17 634.60 70.02 o -4 10 0 101.97 73.60 37.23 o -3 10 0 161.78 151.49 47.97 o -2 10 0 1061.90 914.68 93.06 o -1 10 0 632.04 532.08 81.62 o 0 10 0 3752.07 3975.82 178.46 o 1 10 0 174.14 120.86 49.26 o 2 10 0 251.07 203.04 61.72 o -9 11 0 225.85 278.49 60.43 o -8 11 0 53.19 18.76 32.93 o -7 11 0 1304.36 1152.79 101.23 o -6 11 0 1760.67 1690.89 128.16 o -5 11 0 74.39 24.34 35.80 o -4 11 0 93.22 44.53 39.38 o -3 11 0 39.91 14.75 41.67 o -2 11 0 89.72 13.60 41.24 o -1 11 0 11.22 8.45 37.09 o 0 11 0 11.94 -32.94 44.11 o -7 12 0 76.99 77.61 43.67 o -6 12 0 278.95 342.79 68.59 o -5 12 0 1247.80 988.70 100.65 o -4 12 0 379.29 245.86 61.29 o -3 12 0 639.72 566.31 88.77 o -2 12 0 2550.88 2002.64 155.66 o 1 -12 1 59.79 17.47 50.69 o 2 -12 1 378.61 368.28 75.90 o 3 -12 1 419.19 341.79 69.88 o 4 -12 1 3326.03 2937.44 198.19 o 5 -12 1 0.12 44.39 42.96 o 6 -12 1 1034.91 840.79 90.77 o 7 -12 1 1644.43 1405.24 119.70 o -1 -11 1 616.80 682.22 68.98 o 0 -11 1 556.82 511.49 61.20 o 1 -11 1 1909.15 1880.63 148.07 o 2 -11 1 1142.78 1022.93 101.23 o 3 -11 1 637.05 542.11 78.62 o 4 -11 1 459.41 517.91 75.04 o 5 -11 1 307.80 218.51 56.28 o 6 -11 1 1536.64 1548.55 122.72 o 7 -11 1 211.93 193.73 50.98 o 8 -11 1 1693.33 1729.84 132.46 o 9 -11 1 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177.42 o -2 -8 1 82.91 59.57 40.81 o -1 -8 1 683.69 647.89 71.68 o 0 -8 1 12234.20 12536.03 343.83 o 1 -8 1 953.28 980.57 45.25 o 3 -8 1 1396.10 1274.02 73.40 o 4 -8 1 5743.16 5820.72 225.06 o 5 -8 1 346.61 335.58 34.72 o 6 -8 1 4021.15 4383.28 172.31 o 7 -8 1 3135.81 3085.79 179.28 o 8 -8 1 2494.54 2836.77 169.40 o 9 -8 1 2410.25 2677.82 164.97 o 10 -8 1 709.91 763.19 75.18 o 11 -8 1 2743.56 2884.31 178.28 o -6 -7 1 461.27 521.49 80.76 o -5 -7 1 1855.01 1954.23 151.22 o -4 -7 1 2217.46 2264.83 162.53 o -3 -7 1 425.53 406.94 66.44 o -2 -7 1 424.00 403.36 61.86 o -1 -7 1 3196.95 3155.66 174.29 o 0 -7 1 523.23 598.12 32.95 o 1 -7 1 23423.49 23406.56 682.44 o 2 -7 1 899.95 945.78 38.77 o 3 -7 1 148.56 152.58 15.20 o 4 -7 1 3118.75 3161.79 128.33 o 5 -7 1 1841.09 1811.99 80.34 o 6 -7 1 147.62 160.07 22.30 o 7 -7 1 1657.83 1621.15 75.44 o 8 -7 1 1088.70 1107.48 59.64 o 9 -7 1 301.89 346.94 50.55 o 10 -7 1 908.35 1011.04 83.63 o -7 -6 1 249.41 209.34 57.28 o -6 -6 1 270.08 193.73 52.70 o -5 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