#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180959 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203975.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_2203975_Fobs loop_ _publ_author_name 'Huang, Xiao-Chun' 'Ng, Seik Weng' _publ_section_title ; Di-\m-iodo-bis[(3-cyanopyridine-\kN)copper(I)] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1055 _journal_page_last m1056 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.372 _cell_angle_beta 95.354 _cell_angle_gamma 108.663 _cell_length_a 8.0880 _cell_length_b 8.9192 _cell_length_c 9.7063 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.8035 _cod_data_source_file bt6482Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cum in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.65 _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 2887.67 3043.12 31.43 o 2 0 0 3820.09 3969.87 41.32 o 3 0 0 763.61 861.89 12.07 o 4 0 0 3480.03 3636.16 40.88 o 5 0 0 244.24 219.04 6.95 o 6 0 0 5203.52 5343.33 76.00 o 7 0 0 1147.74 1168.25 29.78 o 8 0 0 214.61 202.95 11.25 o 9 0 0 0.06 1.72 7.74 o -9 1 0 10.53 20.59 5.56 o -8 1 0 333.87 348.17 14.56 o -7 1 0 367.86 356.93 13.35 o -6 1 0 6051.42 6074.98 110.82 o -5 1 0 758.22 755.41 21.38 o -4 1 0 2968.42 2930.43 34.01 o -3 1 0 2707.50 2796.99 31.29 o -2 1 0 783.92 816.03 10.61 o -1 1 0 2869.49 2993.68 31.03 o 0 1 0 12708.17 11391.16 116.68 o 1 1 0 9290.25 9416.21 94.17 o 2 1 0 3888.19 4003.75 42.23 o 3 1 0 985.52 1020.42 13.72 o 4 1 0 932.89 891.39 13.29 o 5 1 0 1.73 6.80 2.51 o 6 1 0 3547.20 3531.38 63.17 o 7 1 0 1165.43 1090.86 32.33 o 8 1 0 219.69 213.88 13.78 o 9 1 0 173.03 177.61 13.17 o -9 2 0 239.51 263.72 13.80 o -8 2 0 132.45 154.71 10.25 o -7 2 0 108.49 103.64 7.69 o -6 2 0 2966.55 2980.42 37.79 o -5 2 0 1195.33 1197.68 18.13 o -4 2 0 5636.93 5736.57 61.52 o -3 2 0 5736.19 5838.08 61.17 o -2 2 0 2720.61 2839.47 30.89 o -1 2 0 908.71 941.75 14.76 o 0 2 0 9752.76 9871.13 98.25 o 1 2 0 8136.57 8366.50 84.30 o 2 2 0 3900.51 3851.46 41.55 o 3 2 0 4838.94 5072.82 54.57 o 4 2 0 31.41 27.22 3.64 o 5 2 0 1.65 3.52 4.13 o 6 2 0 447.02 413.89 24.33 o 7 2 0 613.08 603.02 19.43 o 8 2 0 86.71 93.56 9.57 o -9 3 0 537.33 559.41 29.74 o -8 3 0 251.57 254.18 12.03 o -7 3 0 498.59 472.53 21.70 o -6 3 0 1791.22 1798.86 29.22 o -5 3 0 2421.35 2431.76 31.10 o -4 3 0 2721.51 2596.70 31.37 o -3 3 0 10049.86 9797.52 99.78 o -2 3 0 65.78 69.85 3.53 o -1 3 0 1662.03 1735.77 29.48 o 0 3 0 1580.98 1544.13 18.66 o 1 3 0 6290.50 6663.61 69.16 o 2 3 0 2241.92 2244.79 26.89 o 3 3 0 4646.39 4717.80 65.21 o 4 3 0 49.14 45.86 4.77 o 5 3 0 942.49 914.25 29.91 o 6 3 0 716.12 711.06 20.29 o 7 3 0 558.46 542.86 18.97 o 8 3 0 29.12 31.72 6.13 o -9 4 0 833.39 862.89 35.39 o -8 4 0 74.63 84.50 8.72 o -7 4 0 137.18 143.83 6.56 o -6 4 0 249.54 246.99 9.87 o -5 4 0 1664.79 1658.11 23.55 o -4 4 0 1532.33 1515.09 20.92 o -3 4 0 6939.62 6975.86 73.44 o -2 4 0 106.66 129.22 5.62 o -1 4 0 1341.18 1343.27 17.31 o 0 4 0 1594.22 1692.01 21.34 o 1 4 0 1405.26 1333.88 18.27 o 2 4 0 192.61 171.13 5.30 o 3 4 0 3874.23 3788.37 145.91 o 4 4 0 43.08 41.75 6.34 o 5 4 0 99.00 101.51 11.10 o 6 4 0 15.66 18.04 4.23 o 7 4 0 245.75 229.93 12.90 o -9 5 0 890.58 911.81 35.65 o -8 5 0 15.84 18.78 4.15 o -7 5 0 1229.00 1261.98 37.35 o -6 5 0 3.16 6.98 2.72 o -5 5 0 1130.02 1079.13 17.66 o -4 5 0 266.53 243.94 7.02 o -3 5 0 5418.61 5468.52 75.66 o -2 5 0 1320.77 1349.58 24.87 o -1 5 0 2703.42 2810.84 33.25 o 0 5 0 229.71 229.44 6.17 o 1 5 0 1046.30 1077.10 16.68 o 2 5 0 193.26 191.93 8.42 o 3 5 0 2845.87 2948.84 47.65 o 4 5 0 332.63 323.10 18.72 o 5 5 0 438.12 402.93 15.31 o 6 5 0 17.07 16.06 4.53 o -9 6 0 718.11 743.96 33.90 o -8 6 0 60.89 63.04 7.22 o -7 6 0 1377.01 1343.55 54.11 o -6 6 0 276.85 287.01 12.46 o -5 6 0 363.73 330.97 12.09 o -4 6 0 193.62 173.17 8.57 o -3 6 0 4918.40 5203.41 76.19 o -2 6 0 929.88 917.92 14.47 o -1 6 0 2596.13 2636.33 51.17 o 0 6 0 1067.86 1047.45 20.57 o 1 6 0 301.47 288.09 8.04 o 2 6 0 45.92 58.33 5.42 o 3 6 0 1461.71 1511.81 62.75 o 4 6 0 627.75 593.18 18.68 o 5 6 0 212.89 201.19 11.74 o 6 6 0 227.00 222.57 20.42 o -9 7 0 572.36 581.61 29.95 o -8 7 0 134.05 139.06 10.40 o -7 7 0 886.69 908.09 24.47 o -6 7 0 604.17 636.95 19.30 o -5 7 0 73.80 82.96 10.64 o -4 7 0 0.22 3.32 2.43 o -3 7 0 2642.30 2723.57 46.38 o -2 7 0 710.46 726.13 19.27 o -1 7 0 1067.98 1049.25 23.66 o 0 7 0 1248.76 1194.34 25.65 o 1 7 0 36.13 35.93 4.50 o 2 7 0 17.39 19.21 3.82 o 3 7 0 980.90 963.69 24.62 o 4 7 0 236.97 269.77 19.70 o 5 7 0 102.95 123.16 10.85 o -8 8 0 355.27 338.28 15.39 o -7 8 0 338.67 341.73 36.24 o -6 8 0 1572.30 1573.34 35.09 o -5 8 0 28.14 28.23 5.11 o -4 8 0 132.09 135.66 9.20 o -3 8 0 441.65 463.69 27.06 o -2 8 0 934.25 955.68 24.21 o -1 8 0 184.05 189.33 9.78 o 0 8 0 1396.99 1418.97 40.12 o 1 8 0 19.65 23.57 7.32 o 2 8 0 24.61 22.55 7.49 o 3 8 0 108.34 90.02 14.63 o 4 8 0 255.30 251.92 13.72 o -8 9 0 136.59 148.45 12.21 o -7 9 0 200.05 174.94 19.91 o -6 9 0 837.00 913.73 36.12 o -5 9 0 35.18 37.49 6.56 o -4 9 0 194.01 180.29 11.37 o -3 9 0 139.13 130.64 15.53 o -2 9 0 519.15 510.81 18.01 o -1 9 0 199.62 204.94 11.44 o 0 9 0 1089.80 1226.70 45.26 o 1 9 0 93.02 77.00 12.68 o 2 9 0 72.19 81.51 14.29 o -7 10 0 66.21 79.95 9.77 o -6 10 0 701.54 769.12 40.46 o -5 10 0 111.77 115.42 10.88 o -4 10 0 202.58 224.78 13.02 o -3 10 0 0.09 5.31 3.67 o -2 10 0 100.71 97.82 9.38 o -1 10 0 73.14 88.91 14.21 o 0 10 0 387.02 434.51 27.48 o 1 10 0 85.94 96.57 15.57 o -4 11 0 97.09 113.77 11.59 o -3 11 0 96.40 98.46 11.40 o 2 -11 1 4.99 9.79 6.04 o 3 -11 1 465.62 526.94 21.43 o 4 -11 1 97.55 101.84 11.06 o -1 -10 1 155.08 182.67 20.67 o 0 -10 1 235.60 276.51 21.61 o 1 -10 1 1.05 -5.10 3.66 o 2 -10 1 35.07 38.35 9.74 o 3 -10 1 235.72 253.34 13.71 o 4 -10 1 431.14 452.25 18.69 o 5 -10 1 74.59 74.67 9.10 o 6 -10 1 458.71 429.51 30.08 o -2 -9 1 206.01 253.63 21.19 o -1 -9 1 131.36 130.94 16.59 o 0 -9 1 1050.74 985.58 39.56 o 1 -9 1 10.93 14.03 4.05 o 2 -9 1 57.10 74.87 7.99 o 3 -9 1 169.57 166.96 13.27 o 4 -9 1 568.87 580.31 26.03 o 5 -9 1 139.44 147.04 11.15 o 6 -9 1 678.70 682.33 22.67 o 7 -9 1 60.25 54.12 7.64 o 8 -9 1 89.01 108.72 10.83 o -4 -8 1 76.06 72.57 13.87 o -3 -8 1 46.66 58.79 12.08 o -2 -8 1 317.59 342.88 22.46 o -1 -8 1 233.49 230.82 17.87 o 0 -8 1 2167.43 2174.61 41.42 o 1 -8 1 654.55 677.74 26.93 o 2 -8 1 844.96 807.28 22.09 o 3 -8 1 36.07 46.99 6.22 o 4 -8 1 813.49 791.45 22.35 o 5 -8 1 14.66 24.58 4.86 o 6 -8 1 1597.27 1562.97 35.38 o 7 -8 1 264.10 257.64 13.17 o 8 -8 1 198.03 200.49 11.97 o -5 -7 1 82.04 107.19 10.05 o -4 -7 1 155.83 132.78 10.04 o -3 -7 1 39.40 54.86 9.06 o -2 -7 1 245.21 259.78 15.02 o -1 -7 1 117.48 108.10 7.62 o 0 -7 1 2636.77 2598.63 44.89 o 1 -7 1 341.66 330.12 12.31 o 2 -7 1 144.37 122.72 7.96 o 3 -7 1 66.81 61.05 6.30 o 4 -7 1 842.34 837.83 25.82 o 5 -7 1 5.27 9.32 2.90 o 6 -7 1 1608.46 1669.26 39.18 o 7 -7 1 509.18 504.57 17.85 o 8 -7 1 121.65 131.02 10.31 o 9 -7 1 92.72 91.15 9.57 o -6 -6 1 392.39 367.54 16.69 o -5 -6 1 185.41 214.47 11.76 o -4 -6 1 526.69 518.96 17.22 o -3 -6 1 448.89 436.19 14.51 o -2 -6 1 530.74 501.54 14.66 o -1 -6 1 13.66 20.62 2.82 o 0 -6 1 3193.64 3333.25 40.45 o 1 -6 1 3440.77 3429.28 53.03 o 2 -6 1 1465.98 1360.93 93.21 o 3 -6 1 1758.92 1746.59 32.42 o 4 -6 1 300.76 299.77 11.34 o 5 -6 1 310.70 303.43 11.70 o 6 -6 1 1660.32 1566.94 89.89 o 7 -6 1 513.25 493.77 16.66 o 8 -6 1 90.24 92.61 8.69 o 9 -6 1 254.15 233.80 18.38 o -7 -5 1 19.06 38.39 6.95 o -6 -5 1 490.22 531.37 19.14 o -5 -5 1 544.43 573.90 18.55 o -4 -5 1 1003.68 989.77 23.66 o -3 -5 1 2003.85 2011.53 41.01 o -2 -5 1 2.68 5.65 1.73 o -1 -5 1 266.14 277.43 7.37 o 0 -5 1 3432.16 3547.87 41.06 o 1 -5 1 1851.98 1857.71 23.48 o 2 -5 1 1581.38 1614.44 20.44 o 3 -5 1 5209.12 5225.57 73.24 o 4 -5 1 75.79 87.79 7.57 o 5 -5 1 542.06 533.29 21.19 o 6 -5 1 861.70 827.79 21.61 o 7 -5 1 2670.51 2689.18 88.06 o 8 -5 1 196.56 169.25 9.77 o 9 -5 1 714.19 832.18 34.97 o -7 -4 1 81.51 86.80 9.06 o -6 -4 1 383.84 381.85 15.20 o -5 -4 1 164.56 162.84 8.95 o -4 -4 1 1037.25 985.78 22.41 o -3 -4 1 4736.96 4861.43 68.38 o -2 -4 1 83.82 75.79 3.77 o -1 -4 1 1628.58 1688.92 22.12 o 0 -4 1 2372.30 2467.39 29.10 o 1 -4 1 4727.58 4874.26 52.00 o 2 -4 1 1112.00 1113.92 20.72 o 3 -4 1 8774.13 8555.85 88.58 o 4 -4 1 1132.28 1172.77 17.22 o 5 -4 1 463.92 459.91 10.23 o 6 -4 1 406.76 392.29 10.13 o 7 -4 1 765.87 788.48 20.42 o 8 -4 1 63.89 59.73 10.21 o 9 -4 1 659.97 668.31 31.65 o -8 -3 1 1.08 5.48 8.68 o -7 -3 1 651.04 624.33 20.45 o -6 -3 1 54.06 55.50 13.49 o -5 -3 1 1381.85 1356.07 32.59 o -4 -3 1 574.29 567.68 15.11 o -3 -3 1 8429.44 8450.73 88.81 o -2 -3 1 1870.07 1963.59 24.51 o -1 -3 1 1826.38 1946.94 23.49 o 0 -3 1 2311.36 2510.04 28.31 o 1 -3 1 2103.39 2123.61 24.13 o 2 -3 1 1146.72 1123.65 14.27 o 3 -3 1 12898.83 12899.67 129.86 o 4 -3 1 1718.26 1741.89 22.88 o 5 -3 1 1246.26 1196.26 18.46 o 6 -3 1 514.09 504.87 14.10 o 7 -3 1 1025.17 1022.97 18.90 o 8 -3 1 2.39 0.02 2.88 o 9 -3 1 991.21 976.12 27.42 o -8 -2 1 50.74 61.65 8.02 o -7 -2 1 999.89 982.59 25.56 o -6 -2 1 183.68 174.07 9.08 o -5 -2 1 201.90 194.33 8.63 o -4 -2 1 496.13 485.61 9.73 o -3 -2 1 10193.96 10332.24 105.91 o -2 -2 1 1297.82 1304.13 18.47 o -1 -2 1 9042.99 9146.00 92.11 o 0 -2 1 13143.81 13244.08 131.80 o 1 -2 1 1627.23 1641.02 23.87 o 2 -2 1 490.40 519.06 7.71 o 3 -2 1 9682.98 9781.88 99.35 o 4 -2 1 3699.33 3822.35 43.05 o 5 -2 1 1265.63 1245.48 18.69 o 6 -2 1 774.10 779.02 14.70 o 7 -2 1 17.78 22.13 7.32 o 8 -2 1 3.69 10.51 5.79 o 9 -2 1 932.19 880.24 50.75 o -9 -1 1 617.82 626.86 22.86 o -8 -1 1 177.61 175.04 11.06 o -7 -1 1 928.26 918.83 33.78 o -6 -1 1 1611.29 1604.48 31.29 o -5 -1 1 325.44 314.84 10.73 o -4 -1 1 16.08 19.62 2.20 o -3 -1 1 5752.66 5842.82 81.95 o -2 -1 1 4385.75 4533.64 47.72 o -1 -1 1 3158.61 3221.69 33.85 o 0 -1 1 1886.95 2011.32 21.67 o 1 -1 1 446.94 513.52 6.68 o 2 -1 1 1.31 7.60 1.61 o 3 -1 1 8317.19 8562.42 87.27 o 4 -1 1 3655.59 3728.17 41.88 o 5 -1 1 1669.32 1725.97 23.48 o 6 -1 1 929.07 979.52 21.97 o 7 -1 1 83.00 87.79 7.51 o 8 -1 1 34.46 44.46 6.46 o 9 -1 1 347.98 343.01 16.06 o -9 0 1 361.42 378.58 17.03 o -8 0 1 396.94 388.87 19.53 o -7 0 1 238.03 259.08 11.52 o -6 0 1 2315.63 2201.36 37.93 o -5 0 1 0.01 8.72 8.43 o -4 0 1 944.66 1022.62 15.13 o -3 0 1 5050.27 5277.30 55.66 o -2 0 1 8769.06 8863.44 105.17 o -1 0 1 578.83 631.62 7.87 o 0 0 1 9477.86 8326.60 103.36 o 1 0 1 101.57 114.35 2.72 o 2 0 1 3176.22 3368.71 35.69 o 3 0 1 3532.32 3619.20 39.32 o 4 0 1 3297.55 3404.45 38.58 o 5 0 1 70.59 63.77 5.20 o 6 0 1 1737.15 1731.45 32.57 o 7 0 1 0.44 1.91 2.42 o 8 0 1 180.69 169.05 10.81 o 9 0 1 118.58 141.47 11.78 o -9 1 1 213.81 233.25 15.65 o -8 1 1 806.23 837.04 28.29 o -7 1 1 1112.41 1121.72 25.75 o -6 1 1 2780.03 2877.52 36.94 o -5 1 1 2.44 8.10 1.78 o -4 1 1 303.99 236.77 6.08 o -3 1 1 1296.85 1342.31 17.29 o -2 1 1 7629.26 7684.50 84.30 o -1 1 1 4632.71 4617.79 56.77 o 0 1 1 8410.82 8717.31 135.58 o 1 1 1 180.82 179.58 3.64 o 2 1 1 637.33 602.98 11.63 o 3 1 1 1312.33 1369.25 22.71 o 4 1 1 3830.09 3996.95 56.31 o 5 1 1 310.27 310.23 17.61 o 6 1 1 2977.37 3112.64 51.60 o 7 1 1 13.19 21.43 4.69 o 8 1 1 147.88 153.48 11.66 o 9 1 1 25.09 31.18 7.07 o -9 2 1 3.77 5.96 5.87 o -8 2 1 434.10 459.32 25.18 o -7 2 1 425.10 445.70 11.52 o -6 2 1 4147.52 3918.73 173.85 o -5 2 1 1073.76 1093.19 17.73 o -4 2 1 1572.42 1494.93 31.42 o -3 2 1 496.23 563.70 9.48 o -2 2 1 3890.92 3923.50 41.60 o -1 2 1 1586.14 1663.06 30.84 o 0 2 1 22396.12 21197.40 261.80 o 1 2 1 389.84 350.15 7.13 o 2 2 1 418.04 364.12 9.87 o 3 2 1 27.35 34.77 3.63 o 4 2 1 2356.69 2193.05 50.03 o 5 2 1 110.67 114.13 7.16 o 6 2 1 2106.45 2097.97 39.21 o 7 2 1 267.33 287.24 13.11 o 8 2 1 157.50 153.46 11.61 o -10 3 1 293.68 290.55 22.63 o -9 3 1 63.52 73.94 12.17 o -8 3 1 363.62 367.35 14.34 o -7 3 1 123.17 131.15 6.17 o -6 3 1 3970.84 3957.05 47.96 o -5 3 1 788.25 701.42 13.09 o -4 3 1 2861.32 2857.90 33.90 o -3 3 1 648.29 613.15 10.84 o -2 3 1 539.63 509.86 8.48 o -1 3 1 365.81 400.84 9.02 o 0 3 1 10733.69 10489.41 129.95 o 1 3 1 5413.88 5771.36 60.53 o 2 3 1 2419.43 2544.13 32.82 o 3 3 1 957.26 946.89 19.54 o 4 3 1 344.79 350.74 11.64 o 5 3 1 46.44 43.50 5.29 o 6 3 1 995.82 995.54 25.13 o 7 3 1 498.89 477.05 18.09 o 8 3 1 144.30 149.42 12.30 o -8 4 1 222.20 219.09 8.75 o -7 4 1 147.75 127.75 7.61 o -6 4 1 4150.38 4048.03 48.86 o -5 4 1 445.30 401.89 10.74 o -4 4 1 3648.63 3829.52 44.20 o -3 4 1 5277.20 5720.88 61.59 o -2 4 1 1082.23 1185.21 20.91 o -1 4 1 40.89 40.93 3.40 o 0 4 1 6054.80 6064.73 64.03 o 1 4 1 1345.24 1326.26 18.15 o 2 4 1 2510.27 2598.53 31.50 o 3 4 1 2075.71 2111.80 48.84 o 4 4 1 98.82 107.64 7.03 o 5 4 1 78.50 68.25 6.93 o 6 4 1 706.72 656.65 25.35 o 7 4 1 373.70 375.12 16.51 o -8 5 1 0.08 5.56 2.74 o -7 5 1 22.12 25.12 4.29 o -6 5 1 526.54 457.58 19.60 o -5 5 1 1184.43 1134.16 18.59 o -4 5 1 2696.10 2787.23 34.67 o -3 5 1 4968.47 4901.68 68.39 o -2 5 1 142.46 148.04 6.65 o -1 5 1 210.51 205.73 7.75 o 0 5 1 1459.13 1431.55 22.56 o 1 5 1 2994.22 3053.15 36.80 o 2 5 1 725.28 644.06 21.27 o 3 5 1 2656.42 2668.93 44.23 o 4 5 1 42.29 45.48 5.74 o 5 5 1 22.09 23.31 4.75 o 6 5 1 213.90 234.90 25.48 o -9 6 1 1030.61 1072.19 40.92 o -8 6 1 3.39 7.49 4.34 o -7 6 1 466.41 501.68 18.25 o -6 6 1 248.29 233.79 10.41 o -5 6 1 1227.09 1193.80 64.58 o -4 6 1 784.83 790.65 19.37 o -3 6 1 5105.51 5386.93 76.49 o -2 6 1 450.63 427.77 12.99 o -1 6 1 18.87 17.58 2.32 o 0 6 1 237.45 250.33 7.18 o 1 6 1 916.32 917.18 20.21 o 2 6 1 333.15 349.73 12.04 o 3 6 1 1733.89 1733.89 34.12 o 4 6 1 222.74 210.10 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