#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/24/2212484.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_2212484_Fobs loop_ _publ_author_name 'Saithong, Saowanit' 'Pakawatchai, Chaveng' 'Charmant, Jonathan P. H.' _publ_section_title ; Poly[\m-1,3-thiazolidine-2-thione-\k^2^S^2^:S^2^-\m-thiocyanato-\k^2^S:N-copper(I)] ; _journal_coeditor_code BT2264 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m857 _journal_page_last m858 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.391 _cell_angle_gamma 90.000 _cell_length_a 5.8370 _cell_length_b 19.9917 _cell_length_c 6.9779 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7513 _[local]_cod_data_source_file bt2264Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l512-p21-c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.62 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 6935.96 8109.61 91.55 o 2 0 0 36.45 63.46 9.61 o 3 0 0 5716.15 6257.27 79.00 o 4 0 0 52.33 47.97 11.79 o 5 0 0 1317.36 1369.94 47.09 o 6 0 0 374.84 388.55 33.97 o 7 0 0 108.85 110.39 22.32 o 1 1 0 14309.89 16423.00 100.23 o 2 1 0 8067.87 8926.03 61.23 o 3 1 0 35.63 46.53 4.07 o 4 1 0 3664.03 3623.78 67.30 o 5 1 0 508.82 436.97 21.76 o 6 1 0 486.93 532.08 27.29 o 7 1 0 306.06 359.82 34.56 o 0 2 0 7970.37 6820.97 1093.64 o 1 2 0 3706.77 4244.14 30.43 o 2 2 0 12.26 20.36 2.64 o 3 2 0 766.77 789.27 20.46 o 4 2 0 17.88 23.18 6.69 o 5 2 0 60.79 81.37 11.33 o 6 2 0 242.72 242.12 19.61 o 7 2 0 0.87 24.32 12.01 o 1 3 0 1195.06 1334.64 13.61 o 2 3 0 2487.23 2857.25 26.04 o 3 3 0 2252.54 2406.06 25.71 o 4 3 0 972.97 964.89 41.59 o 5 3 0 514.18 590.02 31.34 o 6 3 0 116.78 147.50 16.05 o 7 3 0 242.43 294.61 23.49 o 0 4 0 2950.61 3166.23 220.38 o 1 4 0 263.62 278.66 6.30 o 2 4 0 396.73 409.64 8.62 o 3 4 0 352.21 372.08 9.85 o 4 4 0 86.93 95.42 10.26 o 5 4 0 179.94 214.12 16.57 o 6 4 0 279.04 297.99 21.54 o 7 4 0 44.31 41.26 18.27 o 1 5 0 1749.42 1965.14 19.47 o 2 5 0 958.61 1025.17 14.60 o 3 5 0 77.24 78.28 5.62 o 4 5 0 73.95 106.28 10.76 o 5 5 0 25.41 41.81 9.13 o 6 5 0 32.64 44.18 11.53 o 7 5 0 164.38 225.86 24.58 o 0 6 0 1034.74 1070.67 57.30 o 1 6 0 1794.11 1895.09 19.89 o 2 6 0 173.49 172.64 7.05 o 3 6 0 145.77 160.80 8.88 o 4 6 0 4.89 6.90 5.43 o 5 6 0 6.43 2.71 7.39 o 6 6 0 90.64 98.11 17.19 o 7 6 0 14.26 20.70 15.55 o 1 7 0 10397.50 10940.89 116.89 o 2 7 0 4020.46 4165.40 37.65 o 3 7 0 1444.77 1459.44 21.28 o 4 7 0 323.64 354.46 15.77 o 5 7 0 23.37 31.07 8.70 o 6 7 0 480.36 540.72 33.23 o 7 7 0 281.24 278.50 46.92 o 0 8 0 11950.61 12646.58 222.68 o 1 8 0 1069.68 1064.70 15.62 o 2 8 0 1877.12 1836.96 22.97 o 3 8 0 6531.65 6715.80 57.62 o 4 8 0 74.61 84.51 8.75 o 5 8 0 1200.42 1106.74 48.66 o 6 8 0 1406.43 1411.31 58.86 o 7 8 0 25.57 42.94 27.02 o 1 9 0 4584.29 4477.67 104.11 o 2 9 0 8062.88 8155.13 64.46 o 3 9 0 89.44 100.91 7.39 o 4 9 0 274.14 332.77 16.04 o 5 9 0 443.71 446.40 28.24 o 6 9 0 180.46 179.09 25.04 o 7 9 0 654.32 693.71 72.74 o 0 10 0 7330.90 7356.78 85.13 o 1 10 0 6783.55 6840.24 157.33 o 2 10 0 846.86 876.98 19.20 o 3 10 0 388.38 415.30 13.01 o 4 10 0 2.36 17.47 7.17 o 5 10 0 33.42 44.56 16.24 o 6 10 0 73.06 85.15 31.15 o 1 11 0 756.73 684.23 16.14 o 2 11 0 381.22 413.23 17.65 o 3 11 0 24.05 47.33 6.64 o 4 11 0 114.68 121.92 16.26 o 5 11 0 298.25 319.68 25.34 o 6 11 0 0.22 33.66 12.84 o 0 12 0 6571.30 6914.66 268.30 o 1 12 0 5961.50 6078.32 54.05 o 2 12 0 2.37 7.82 4.19 o 3 12 0 148.30 163.48 11.18 o 4 12 0 84.37 81.01 11.32 o 5 12 0 217.11 254.33 33.53 o 6 12 0 40.07 51.87 15.30 o 1 13 0 4167.01 4290.27 45.14 o 2 13 0 3289.46 3020.96 52.12 o 3 13 0 371.49 386.88 16.63 o 4 13 0 231.73 234.92 17.81 o 5 13 0 55.04 70.77 14.43 o 6 13 0 256.88 291.21 34.00 o 0 14 0 711.69 739.94 29.50 o 1 14 0 254.08 269.02 14.09 o 2 14 0 798.41 793.51 35.10 o 3 14 0 147.18 167.91 12.08 o 4 14 0 3.84 6.58 8.03 o 5 14 0 196.52 235.47 22.92 o 6 14 0 79.65 87.52 23.56 o 1 15 0 4.98 13.01 6.11 o 2 15 0 73.97 63.74 9.02 o 3 15 0 865.21 803.47 30.15 o 4 15 0 787.72 834.77 33.62 o 5 15 0 709.25 602.22 45.34 o 0 16 0 349.26 392.59 41.21 o 1 16 0 703.71 760.72 21.43 o 2 16 0 907.44 854.20 39.28 o 3 16 0 1634.82 1630.82 37.75 o 4 16 0 6.93 28.14 11.90 o 5 16 0 136.79 181.46 26.95 o 1 17 0 1461.69 1467.88 29.95 o 2 17 0 1201.28 1204.86 31.90 o 3 17 0 5.40 6.07 8.11 o 4 17 0 168.06 188.81 20.87 o 5 17 0 26.65 41.44 37.76 o 0 18 0 162.06 170.49 21.24 o 1 18 0 73.61 108.74 13.53 o 2 18 0 585.29 584.82 22.84 o 3 18 0 284.45 329.33 25.88 o 4 18 0 6.66 24.56 14.74 o 5 18 0 215.07 228.29 40.20 o 1 19 0 659.05 717.44 27.36 o 2 19 0 608.56 690.30 34.21 o 3 19 0 176.50 156.35 19.45 o 4 19 0 16.95 33.42 15.59 o 5 19 0 10.02 6.65 16.95 o 0 20 0 3542.44 3641.37 190.15 o 1 20 0 749.13 894.29 36.02 o 2 20 0 85.96 118.39 17.45 o 3 20 0 244.86 262.26 23.93 o 4 20 0 16.36 38.49 14.81 o 1 21 0 1158.95 1220.74 41.10 o 2 21 0 814.43 817.78 38.48 o 3 21 0 31.10 44.96 18.40 o 4 21 0 888.66 992.41 48.64 o 0 22 0 2870.88 3146.80 123.19 o 1 22 0 1502.96 1545.32 59.88 o 2 22 0 18.66 34.49 13.45 o 3 22 0 19.67 37.51 17.44 o 4 22 0 15.13 20.63 19.04 o 1 23 0 17.73 71.71 29.31 o 2 23 0 2.43 11.77 15.72 o 3 23 0 136.67 182.64 38.13 o 0 24 0 119.56 210.12 39.41 o 1 24 0 4.64 21.77 16.34 o 2 24 0 321.82 365.04 36.17 o 1 25 0 14.32 24.62 28.90 o 2 25 0 120.96 162.82 38.81 o 1 26 0 11.14 -3.75 29.05 o -7 1 1 33.59 59.93 12.60 o -6 1 1 93.14 107.54 13.28 o -5 1 1 152.67 165.07 13.93 o -4 1 1 437.38 398.68 11.73 o -3 1 1 2544.94 2565.66 27.14 o -2 1 1 1345.78 1418.65 16.41 o -1 1 1 1074.81 1235.32 12.40 o 0 1 1 591.14 668.79 7.63 o 1 1 1 7880.11 8368.00 89.46 o 2 1 1 7.36 9.82 4.08 o 3 1 1 63.19 84.36 8.65 o 4 1 1 373.82 351.50 18.44 o 5 1 1 499.44 442.44 23.51 o 6 1 1 437.78 415.98 25.94 o 7 1 1 4.87 3.91 17.40 o -7 2 1 335.52 340.12 24.61 o -6 2 1 64.70 46.62 15.40 o -5 2 1 278.06 252.19 16.96 o -4 2 1 69.22 63.68 6.12 o -3 2 1 221.78 191.13 7.86 o -2 2 1 1212.87 1164.92 17.02 o -1 2 1 300.78 306.38 7.72 o 0 2 1 412.86 505.49 6.67 o 1 2 1 6840.55 6985.02 48.03 o 2 2 1 808.18 872.61 14.73 o 3 2 1 205.91 237.56 9.76 o 4 2 1 213.08 235.74 15.76 o 5 2 1 376.01 341.41 20.90 o 6 2 1 240.17 232.02 20.11 o 7 2 1 0.35 31.91 18.10 o -7 3 1 62.08 89.80 16.80 o -6 3 1 3.89 15.49 9.29 o -5 3 1 2620.45 2463.87 44.30 o -4 3 1 6009.48 5738.85 51.63 o -3 3 1 1993.53 1945.47 23.18 o -2 3 1 2079.56 2112.30 21.43 o -1 3 1 3425.85 3536.47 36.13 o 0 3 1 1209.20 1253.42 16.12 o 1 3 1 105.64 101.57 4.44 o 2 3 1 2194.78 2100.19 25.73 o 3 3 1 747.72 759.96 16.56 o 4 3 1 3820.39 3622.42 54.00 o 5 3 1 2243.36 2104.66 44.08 o 6 3 1 45.33 57.23 12.47 o 7 3 1 39.69 36.26 26.35 o -7 4 1 29.42 42.42 14.27 o -6 4 1 1832.98 1821.25 42.22 o -5 4 1 927.60 864.90 25.96 o -4 4 1 878.41 805.03 18.74 o -3 4 1 15400.65 15582.60 141.72 o -2 4 1 11603.15 11702.88 80.82 o -1 4 1 1584.95 1696.96 18.69 o 0 4 1 12793.39 13539.06 85.60 o 1 4 1 169.94 246.78 6.76 o 2 4 1 3944.61 3856.07 41.62 o 3 4 1 8354.18 8101.87 72.82 o 4 4 1 207.16 203.29 14.77 o 5 4 1 566.07 572.74 32.75 o 6 4 1 1571.50 1410.01 39.61 o 7 4 1 104.44 102.54 31.53 o -7 5 1 267.08 277.25 26.41 o -6 5 1 293.45 296.51 24.74 o -5 5 1 812.31 766.04 24.42 o -4 5 1 2058.56 2033.73 30.93 o -3 5 1 1136.60 1137.75 26.03 o -2 5 1 11506.98 12232.35 83.03 o -1 5 1 12459.82 12486.88 102.59 o 0 5 1 1789.33 1890.55 18.32 o 1 5 1 2982.20 3170.05 56.99 o 2 5 1 6612.63 6424.34 60.17 o 3 5 1 63.54 89.51 7.94 o 4 5 1 1073.86 1128.08 28.74 o 5 5 1 880.37 814.16 28.74 o 6 5 1 24.96 46.27 11.50 o -7 6 1 10.05 14.52 14.42 o -6 6 1 299.80 290.59 25.37 o -5 6 1 748.53 700.97 24.32 o -4 6 1 0.06 2.17 4.80 o -3 6 1 7002.55 6990.15 57.04 o -2 6 1 13099.15 13138.27 156.86 o -1 6 1 7762.19 7982.92 63.08 o 0 6 1 472.21 522.19 10.49 o 1 6 1 172.46 224.28 7.67 o 2 6 1 880.01 911.45 15.99 o 3 6 1 4210.63 3872.78 62.87 o 4 6 1 391.72 342.58 18.49 o 5 6 1 175.79 182.05 15.95 o 6 6 1 660.86 579.22 29.52 o -7 7 1 2.16 23.51 14.31 o -6 7 1 5.34 0.79 11.68 o -5 7 1 43.40 60.58 12.35 o -4 7 1 1773.52 1750.05 29.19 o -3 7 1 974.12 993.75 16.99 o -2 7 1 362.71 428.64 9.38 o -1 7 1 7356.83 7256.05 60.02 o 0 7 1 3162.28 3201.55 29.11 o 1 7 1 404.58 400.03 11.37 o 2 7 1 6.95 9.90 3.68 o 3 7 1 14.56 19.24 5.57 o 4 7 1 666.01 664.08 23.32 o 5 7 1 604.49 595.05 26.90 o 6 7 1 234.45 280.84 21.89 o -7 8 1 27.25 59.62 21.46 o -6 8 1 27.49 42.57 14.12 o -5 8 1 406.47 435.64 43.69 o -4 8 1 388.55 419.77 22.89 o -3 8 1 2332.17 2287.95 27.67 o -2 8 1 1634.96 1554.18 19.26 o -1 8 1 7.40 12.08 3.71 o 0 8 1 1644.30 1609.04 19.58 o 1 8 1 1398.27 1330.14 49.47 o 2 8 1 427.03 450.45 11.87 o 3 8 1 303.37 316.78 15.89 o 4 8 1 433.13 418.81 20.92 o 5 8 1 399.60 416.70 23.64 o 6 8 1 7.09 15.87 13.33 o -6 9 1 332.73 287.59 25.45 o -5 9 1 1513.29 1401.51 41.08 o -4 9 1 4428.82 4124.72 58.11 o -3 9 1 574.06 567.24 15.93 o -2 9 1 28.43 56.04 5.09 o -1 9 1 1863.47 1885.89 21.20 o 0 9 1 0.11 5.35 3.16 o 1 9 1 1011.99 1058.55 21.94 o 2 9 1 805.24 789.97 25.37 o 3 9 1 1632.61 1536.86 27.93 o 4 9 1 3030.76 2791.85 48.44 o 5 9 1 708.87 766.91 29.66 o 6 9 1 81.74 76.93 16.24 o -6 10 1 7.79 34.22 16.31 o -5 10 1 18.15 34.79 11.12 o -4 10 1 312.25 275.71 17.09 o -3 10 1 81.18 100.25 8.38 o -2 10 1 43.21 44.72 4.42 o -1 10 1 1029.50 1057.50 15.73 o 0 10 1 17.49 24.02 4.39 o 1 10 1 107.31 120.39 8.77 o 2 10 1 56.09 68.90 6.38 o 3 10 1 6.97 14.60 5.87 o 4 10 1 24.82 36.39 8.43 o 5 10 1 38.28 45.39 15.16 o 6 10 1 10.16 29.72 24.37 o -6 11 1 29.92 36.38 17.76 o -5 11 1 54.19 88.59 13.93 o -4 11 1 1052.28 960.42 44.50 o -3 11 1 11.77 8.53 5.13 o -2 11 1 196.81 180.37 10.45 o -1 11 1 2983.49 3022.21 31.59 o 0 11 1 1.83 2.37 3.77 o 1 11 1 2910.03 2832.16 32.46 o 2 11 1 263.02 265.44 11.56 o 3 11 1 4.13 18.35 6.32 o 4 11 1 517.69 538.82 29.13 o 5 11 1 59.71 84.79 14.86 o 6 11 1 5.21 12.89 15.05 o -6 12 1 146.77 202.70 48.94 o -5 12 1 514.13 516.29 61.63 o -4 12 1 44.80 65.62 10.57 o -3 12 1 3696.82 3436.91 44.79 o -2 12 1 412.47 378.53 17.98 o -1 12 1 2764.12 2563.90 38.77 o 0 12 1 9293.67 8623.42 216.27 o 1 12 1 2085.88 1957.25 29.59 o 2 12 1 394.30 410.26 16.18 o 3 12 1 1869.75 1822.60 35.39 o 4 12 1 22.93 46.92 17.91 o 5 12 1 331.96 360.29 28.17 o 6 12 1 28.95 50.40 19.08 o -6 13 1 0.94 -1.85 15.99 o -5 13 1 960.71 909.75 50.80 o -4 13 1 3364.13 3104.27 71.28 o -3 13 1 1992.43 1818.95 45.89 o -2 13 1 282.09 328.32 14.76 o -1 13 1 3396.86 3143.84 58.20 o 0 13 1 178.34 193.34 9.91 o 1 13 1 1591.70 1606.78 28.64 o 2 13 1 265.23 229.93 11.86 o 3 13 1 733.57 692.71 30.30 o 4 13 1 1921.48 1936.37 50.30 o 5 13 1 919.89 952.94 42.82 o 6 13 1 54.60 73.46 22.73 o -6 14 1 7.40 23.29 28.49 o -5 14 1 365.95 377.21 36.34 o -4 14 1 16.27 6.68 10.14 o -3 14 1 1192.48 1095.26 35.58 o -2 14 1 1663.04 1490.96 28.19 o -1 14 1 555.26 525.12 24.13 o 0 14 1 1205.87 1108.91 48.98 o 1 14 1 634.23 610.48 22.13 o 2 14 1 6.34 10.55 5.32 o 3 14 1 792.15 760.27 26.52 o 4 14 1 425.08 444.24 28.71 o 5 14 1 31.85 65.52 20.11 o 6 14 1 51.85 78.00 33.71 o -6 15 1 47.96 66.62 21.22 o -5 15 1 35.07 34.04 17.06 o -4 15 1 418.27 418.21 28.67 o -3 15 1 169.56 184.86 15.38 o -2 15 1 68.13 92.52 15.96 o -1 15 1 1518.30 1372.01 50.10 o 0 15 1 1416.45 1385.43 27.10 o 1 15 1 47.35 56.30 7.38 o 2 15 1 454.54 449.10 22.58 o 3 15 1 268.70 253.36 18.42 o 4 15 1 134.18 165.76 18.70 o 5 15 1 521.49 521.87 34.56 o -5 16 1 201.30 226.59 29.17 o -4 16 1 316.98 306.92 26.23 o -3 16 1 2090.07 1882.38 80.49 o -2 16 1 4486.69 4076.82 139.81 o -1 16 1 945.13 841.20 29.52 o 0 16 1 115.34 111.50 10.18 o 1 16 1 9.99 14.58 7.53 o 2 16 1 1251.20 1176.26 39.56 o 3 16 1 1169.98 1210.20 33.55 o 4 16 1 394.99 413.56 28.69 o 5 16 1 133.25 189.52 22.35 o -5 17 1 409.84 375.26 29.78 o -4 17 1 808.53 724.54 37.15 o -3 17 1 1.53 10.27 9.59 o -2 17 1 2011.90 1754.62 121.85 o -1 17 1 1658.96 1518.17 34.73 o 0 17 1 48.67 53.27 9.48 o 1 17 1 183.37 209.29 16.48 o 2 17 1 951.24 980.13 41.04 o 3 17 1 51.19 45.36 10.93 o 4 17 1 723.49 776.04 38.17 o 5 17 1 177.74 176.82 25.68 o -5 18 1 0.74 22.52 14.43 o -4 18 1 233.52 269.76 28.80 o -3 18 1 754.90 713.52 39.47 o -2 18 1 1739.48 1475.30 65.00 o -1 18 1 11.36 23.13 8.81 o 0 18 1 35.85 66.02 12.93 o 1 18 1 35.52 58.54 10.56 o 2 18 1 730.12 723.07 33.35 o 3 18 1 202.39 204.61 21.71 o 4 18 1 9.41 38.06 11.94 o 5 18 1 23.15 41.87 18.97 o -5 19 1 191.67 234.77 25.73 o -4 19 1 321.37 333.53 28.47 o -3 19 1 471.91 459.73 25.55 o -2 19 1 322.23 317.81 21.54 o -1 19 1 54.98 68.00 13.71 o 0 19 1 170.19 231.11 21.68 o 1 19 1 728.76 732.05 34.27 o 2 19 1 408.33 458.88 24.70 o 3 19 1 312.20 290.14 25.87 o 4 19 1 227.96 229.81 23.37 o -5 20 1 140.10 106.17 23.88 o -4 20 1 0.01 11.24 16.15 o -3 20 1 169.14 165.43 17.28 o -2 20 1 45.30 29.91 10.62 o -1 20 1 345.71 350.55 29.02 o 0 20 1 163.74 197.22 20.85 o 1 20 1 3.59 27.10 11.70 o 2 20 1 449.27 481.97 45.61 o 3 20 1 290.78 303.50 33.63 o 4 20 1 0.10 39.34 31.49 o -4 21 1 13.50 21.57 14.89 o -3 21 1 104.95 124.64 26.95 o -2 21 1 292.34 319.49 27.90 o -1 21 1 269.17 290.97 25.16 o 0 21 1 7.78 38.41 12.96 o 1 21 1 342.32 351.86 27.54 o 2 21 1 573.67 645.27 53.94 o 3 21 1 190.19 178.59 37.76 o 4 21 1 0.70 47.29 26.87 o -4 22 1 23.55 36.94 16.13 o -3 22 1 41.01 59.48 23.98 o -2 22 1 24.79 59.65 15.09 o -1 22 1 22.73 47.30 13.83 o 0 22 1 259.50 323.47 27.38 o 1 22 1 514.56 523.62 33.25 o 2 22 1 44.45 74.62 28.83 o 3 22 1 3.42 38.66 26.57 o -3 23 1 379.09 418.30 40.41 o -2 23 1 5.17 32.45 13.70 o -1 23 1 16.95 35.62 15.77 o 0 23 1 130.26 174.80 20.98 o 1 23 1 35.41 91.08 21.13 o 2 23 1 164.34 156.59 36.03 o 3 23 1 0.56 16.21 21.39 o -3 24 1 215.93 210.42 43.84 o -2 24 1 276.83 299.59 26.99 o -1 24 1 231.08 221.72 29.75 o 0 24 1 716.42 815.66 51.63 o 1 24 1 554.72 518.04 42.78 o 2 24 1 10.72 5.48 22.30 o -2 25 1 502.99 608.66 67.41 o -1 25 1 671.62 661.53 50.22 o 0 25 1 2.16 1.79 16.76 o 1 25 1 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