#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204370.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_2204370_Fobs loop_ _publ_author_name 'Li, Xin-Hua' 'Wu, Hua-Yue' 'Hu, Jin-Guo' _publ_section_title ; Poly[[trans-dibromocopper(II)]-di-\m-3-pyridinecarbonitrile-\k^4^N^1^:N^3^] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1533 _journal_page_last m1535 _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 116.563 _cell_angle_beta 107.909 _cell_angle_gamma 98.437 _cell_length_a 7.0410 _cell_length_b 7.2791 _cell_length_c 8.0673 _exptl_crystal_F_000 207.00 _reflns_d_resolution_high 0.8383 _[local]_cod_data_source_file lh6277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l040819m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.34 _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 1163.67 1209.84 24.31 o 2 0 0 9.50 14.69 1.15 o 3 0 0 126.94 127.96 3.08 o 4 0 0 283.01 282.28 6.31 o 5 0 0 27.61 25.94 2.17 o 6 0 0 104.14 106.92 8.31 o 7 0 0 444.28 414.65 23.36 o -7 1 0 98.76 102.36 8.92 o -6 1 0 734.32 785.02 31.45 o -5 1 0 2437.26 2485.85 73.54 o -4 1 0 1972.55 2007.94 59.51 o -3 1 0 273.09 305.00 6.52 o -2 1 0 1352.68 1367.71 55.12 o -1 1 0 89.36 68.43 4.73 o 0 1 0 550.30 571.52 22.28 o 1 1 0 724.52 680.23 15.53 o 2 1 0 4031.83 4117.20 102.48 o 3 1 0 3537.84 3776.61 84.62 o 4 1 0 361.90 371.84 8.22 o 5 1 0 108.58 101.44 7.58 o 6 1 0 122.52 128.32 9.71 o 7 1 0 32.93 28.64 5.24 o -7 2 0 176.62 167.36 9.69 o -6 2 0 14.94 12.51 2.19 o -5 2 0 214.70 201.57 15.13 o -4 2 0 1450.26 1351.80 65.66 o -3 2 0 2902.65 2925.91 156.94 o -2 2 0 3373.13 3489.92 288.24 o -1 2 0 4800.32 4439.37 168.44 o 0 2 0 5127.13 5001.09 111.62 o 1 2 0 816.10 806.49 18.68 o 2 2 0 121.26 125.76 2.62 o 3 2 0 539.76 531.43 12.74 o 4 2 0 1945.74 1996.05 56.33 o 5 2 0 341.12 344.24 19.22 o 6 2 0 112.23 108.51 9.01 o -7 3 0 244.76 236.12 11.87 o -6 3 0 27.08 24.07 3.08 o -5 3 0 191.42 177.38 9.02 o -4 3 0 1002.14 972.20 116.06 o -3 3 0 329.43 330.53 15.40 o -2 3 0 3509.22 3327.71 127.75 o -1 3 0 2950.85 2897.16 65.20 o 0 3 0 1607.81 1566.83 35.85 o 1 3 0 433.52 430.34 10.74 o 2 3 0 56.97 62.31 3.56 o 3 3 0 184.32 175.94 6.91 o 4 3 0 36.37 46.18 3.34 o 5 3 0 77.74 62.39 6.59 o -7 4 0 511.89 504.25 72.82 o -6 4 0 1025.44 1072.06 90.59 o -5 4 0 465.18 496.01 23.10 o -4 4 0 47.16 51.53 5.24 o -3 4 0 97.79 94.12 9.17 o -2 4 0 102.05 96.19 3.50 o -1 4 0 386.69 423.24 10.91 o 0 4 0 1182.75 1260.99 29.47 o 1 4 0 1919.79 1936.87 44.49 o 2 4 0 745.56 819.10 25.34 o 3 4 0 411.71 447.68 15.18 o 4 4 0 144.49 139.52 6.74 o -7 5 0 40.49 39.80 5.91 o -6 5 0 15.59 20.04 4.23 o -5 5 0 282.06 305.73 16.16 o -4 5 0 1978.71 2172.58 86.12 o -3 5 0 949.07 986.74 23.86 o -2 5 0 23.12 19.10 1.78 o -1 5 0 70.34 71.47 6.33 o 0 5 0 219.67 244.45 7.47 o 1 5 0 10.26 14.30 2.60 o 2 5 0 225.96 233.70 9.76 o 3 5 0 274.74 290.89 11.57 o 4 5 0 189.99 205.60 9.20 o -6 6 0 106.56 113.73 9.01 o -5 6 0 62.88 67.14 6.80 o -4 6 0 2.70 4.05 3.01 o -3 6 0 314.75 336.35 13.53 o -2 6 0 596.79 650.34 16.94 o -1 6 0 750.72 815.64 20.66 o 0 6 0 79.21 76.26 5.13 o 1 6 0 20.50 27.14 3.51 o 2 6 0 10.06 8.57 2.84 o -5 7 0 69.02 67.13 7.15 o -4 7 0 79.57 81.13 7.63 o -3 7 0 94.89 93.87 4.54 o -2 7 0 0.32 0.03 1.69 o -1 7 0 44.85 67.14 5.08 o 0 7 0 328.68 368.68 14.54 o 1 -8 1 3.19 2.73 2.55 o 2 -8 1 220.62 211.64 9.30 o 3 -8 1 3.13 0.00 2.87 o -1 -7 1 115.93 129.68 7.35 o 0 -7 1 337.02 342.39 13.11 o 1 -7 1 228.83 228.88 9.48 o 2 -7 1 121.70 124.43 5.04 o 3 -7 1 16.95 16.52 2.06 o 4 -7 1 89.72 94.44 7.90 o 5 -7 1 128.50 144.66 10.49 o -3 -6 1 90.72 99.72 6.23 o -2 -6 1 20.18 19.33 3.08 o -1 -6 1 59.67 53.95 4.15 o 0 -6 1 77.07 69.50 4.36 o 1 -6 1 1.06 8.31 6.06 o 2 -6 1 1986.30 2027.33 47.00 o 3 -6 1 730.52 800.43 19.83 o 4 -6 1 203.41 204.31 12.05 o 5 -6 1 3.48 4.60 3.07 o 6 -6 1 72.69 80.74 7.78 o -4 -5 1 54.05 51.71 4.14 o -3 -5 1 647.87 695.36 22.39 o -2 -5 1 996.33 1027.61 31.17 o -1 -5 1 105.14 93.62 4.85 o 0 -5 1 113.72 108.27 6.48 o 1 -5 1 77.88 63.02 2.88 o 2 -5 1 16.22 14.45 1.51 o 3 -5 1 18.13 15.74 2.16 o 4 -5 1 646.42 672.41 29.56 o 5 -5 1 1303.42 1423.79 58.38 o 6 -5 1 433.74 469.36 22.72 o 7 -5 1 10.67 15.55 3.87 o -5 -4 1 71.35 74.15 4.59 o -4 -4 1 32.20 33.37 3.02 o -3 -4 1 11.57 14.34 2.12 o -2 -4 1 227.30 222.00 8.26 o -1 -4 1 1113.81 988.33 23.20 o 0 -4 1 1905.25 1704.59 39.09 o 1 -4 1 4246.14 3935.77 88.44 o 2 -4 1 326.37 332.33 8.66 o 3 -4 1 404.74 415.49 10.75 o 4 -4 1 88.45 89.39 6.80 o 5 -4 1 3.99 4.10 2.45 o 6 -4 1 762.36 697.68 91.71 o 7 -4 1 430.37 411.89 36.24 o -6 -3 1 340.99 337.58 19.84 o -5 -3 1 490.46 506.27 17.65 o -4 -3 1 401.81 399.36 12.98 o -3 -3 1 3.68 4.08 1.24 o -2 -3 1 1276.09 1276.66 29.24 o -1 -3 1 95.79 88.11 3.59 o 0 -3 1 1393.97 1258.55 28.72 o 1 -3 1 2869.85 2501.34 56.37 o 2 -3 1 3037.12 2669.91 60.07 o 3 -3 1 1795.07 1712.47 34.59 o 4 -3 1 72.34 67.15 5.31 o 5 -3 1 116.20 104.75 6.27 o 6 -3 1 135.17 124.40 6.45 o 7 -3 1 0.07 0.40 1.94 o -7 -2 1 79.95 87.62 8.64 o -6 -2 1 19.27 20.86 3.96 o -5 -2 1 375.84 364.87 12.68 o -4 -2 1 1511.95 1570.96 44.51 o -3 -2 1 1922.18 1903.47 42.86 o -2 -2 1 1187.96 1108.71 31.49 o -1 -2 1 7.66 8.37 0.87 o 0 -2 1 66.43 58.63 1.96 o 1 -2 1 4274.33 4308.92 95.68 o 2 -2 1 529.13 529.92 12.25 o 3 -2 1 2375.09 2322.96 68.40 o 4 -2 1 1996.67 1963.59 58.45 o 5 -2 1 2192.85 2231.87 66.40 o 6 -2 1 0.53 2.26 1.62 o 7 -2 1 43.42 36.81 5.58 o -7 -1 1 112.69 107.76 9.12 o -6 -1 1 20.80 22.09 3.92 o -5 -1 1 167.33 170.08 10.54 o -4 -1 1 85.70 76.34 2.36 o -3 -1 1 26.37 14.69 1.24 o -2 -1 1 6988.18 6757.00 150.79 o -1 -1 1 8358.47 7585.35 211.98 o 0 -1 1 2562.77 2588.14 57.87 o 1 -1 1 156.12 155.47 3.33 o 2 -1 1 794.64 813.66 24.35 o 3 -1 1 684.27 721.93 14.84 o 4 -1 1 143.67 131.61 5.28 o 5 -1 1 621.00 641.37 20.29 o 6 -1 1 699.85 701.67 35.60 o 7 -1 1 345.67 332.67 19.83 o -7 0 1 585.53 585.11 30.84 o -6 0 1 1090.09 1036.28 50.29 o -5 0 1 556.46 570.18 17.99 o -4 0 1 40.26 52.42 1.72 o -3 0 1 448.02 451.67 9.64 o -2 0 1 580.93 633.56 14.30 o -1 0 1 1382.57 1377.32 27.65 o 0 0 1 1705.73 1880.36 41.94 o 1 0 1 8900.26 8897.44 339.84 o 2 0 1 2414.81 2462.53 49.39 o 3 0 1 158.97 153.85 3.84 o 4 0 1 31.93 33.50 2.24 o 5 0 1 889.10 928.27 28.51 o 6 0 1 1.01 0.74 2.40 o 7 0 1 189.78 191.42 13.41 o -8 1 1 44.72 42.76 6.30 o -7 1 1 42.12 43.55 5.70 o -6 1 1 170.43 155.58 12.62 o -5 1 1 1745.40 1679.38 78.47 o -4 1 1 2204.42 2113.48 42.44 o -3 1 1 3468.34 3375.43 67.63 o -2 1 1 10.28 14.36 0.95 o 0 1 1 513.59 547.83 12.31 o 1 1 1 139.17 159.78 6.69 o 2 1 1 2102.00 2233.52 50.29 o 3 1 1 4026.59 4380.81 98.06 o 4 1 1 813.63 855.48 21.31 o 5 1 1 46.86 50.46 5.56 o 6 1 1 5.46 5.01 3.26 o -8 2 1 148.23 137.40 11.38 o -7 2 1 16.00 13.67 2.55 o -6 2 1 165.65 153.94 7.37 o -5 2 1 202.85 211.67 8.56 o -4 2 1 195.94 203.93 11.29 o -3 2 1 2177.18 2020.50 100.07 o -1 2 1 2460.81 2396.39 91.46 o 0 2 1 53.86 44.27 2.70 o 1 2 1 319.56 358.65 8.39 o 2 2 1 138.30 147.46 3.25 o 3 2 1 55.65 56.75 3.36 o 4 2 1 4.79 4.07 1.44 o 5 2 1 955.64 1042.65 51.18 o 6 2 1 407.82 435.20 24.70 o -8 3 1 281.60 303.26 12.71 o -7 3 1 727.16 766.77 34.10 o -6 3 1 583.38 581.55 42.27 o -5 3 1 17.18 17.81 2.74 o -4 3 1 153.87 143.93 9.07 o -3 3 1 470.06 476.69 21.13 o -2 3 1 172.58 172.52 8.89 o -1 3 1 1325.80 1299.63 50.82 o 0 3 1 1778.90 1736.85 66.96 o 1 3 1 2968.97 3064.88 116.56 o 2 3 1 297.12 316.23 11.18 o 3 3 1 267.65 307.87 11.09 o 4 3 1 104.36 107.91 5.35 o 5 3 1 1.20 2.22 2.80 o -7 4 1 89.57 94.45 6.44 o -6 4 1 524.32 629.04 28.83 o -5 4 1 1301.89 1353.15 55.42 o -4 4 1 951.14 965.48 40.68 o -3 4 1 111.99 110.57 7.52 o -2 4 1 249.24 256.17 12.66 o 0 4 1 43.23 38.72 3.69 o 1 4 1 635.53 713.09 22.60 o 2 4 1 779.92 847.62 26.59 o 3 4 1 184.06 206.80 8.87 o 4 4 1 260.64 262.83 10.37 o -7 5 1 49.38 61.01 7.04 o -6 5 1 157.57 186.58 12.09 o -5 5 1 50.20 47.08 5.67 o -4 5 1 505.16 531.69 24.81 o -3 5 1 1379.81 1433.63 58.28 o -2 5 1 646.23 656.11 16.81 o -1 5 1 52.20 59.03 4.17 o 0 5 1 8.79 6.57 2.03 o 1 5 1 236.08 269.86 11.03 o 2 5 1 55.98 56.04 4.58 o 3 5 1 132.09 127.29 7.06 o -6 6 1 5.09 5.62 3.73 o -5 6 1 52.08 59.68 6.45 o -4 6 1 112.58 119.62 4.96 o -3 6 1 0.12 0.55 1.34 o -2 6 1 158.38 174.34 6.47 o -1 6 1 847.10 962.93 30.32 o 0 6 1 324.49 351.09 13.72 o 1 6 1 23.09 28.18 4.01 o -4 7 1 26.11 24.48 5.26 o -3 7 1 41.53 43.98 3.46 o -2 7 1 59.74 59.11 4.96 o -1 7 1 4.06 0.00 2.31 o 0 -8 2 133.64 128.01 6.96 o 1 -8 2 14.57 24.35 3.13 o 2 -8 2 17.75 11.31 2.50 o 3 -8 2 164.80 164.83 10.46 o 4 -8 2 6.87 9.51 3.73 o -2 -7 2 32.83 34.62 3.76 o -1 -7 2 38.36 35.96 3.55 o 0 -7 2 112.80 96.46 5.56 o 1 -7 2 563.52 558.42 18.37 o 2 -7 2 541.59 549.64 14.49 o 3 -7 2 158.05 161.44 10.04 o 4 -7 2 6.93 8.79 3.45 o 5 -7 2 107.92 113.85 8.75 o -4 -6 2 241.73 249.02 10.33 o -3 -6 2 267.45 264.37 10.69 o -2 -6 2 49.98 47.44 3.74 o -1 -6 2 35.11 33.84 2.97 o 0 -6 2 242.52 204.81 8.18 o 1 -6 2 8.23 48.29 3.42 o 2 -6 2 31.03 30.50 6.41 o 3 -6 2 898.80 901.64 37.83 o 4 -6 2 677.26 716.74 31.53 o 5 -6 2 232.19 225.35 13.25 o 6 -6 2 112.14 110.18 9.07 o -5 -5 2 56.74 68.48 4.63 o -4 -5 2 0.63 1.35 1.70 o -3 -5 2 231.69 222.56 8.74 o -2 -5 2 558.36 525.41 16.90 o -1 -5 2 1429.88 1251.10 36.52 o 0 -5 2 424.94 350.58 22.76 o 1 -5 2 0.76 1.81 0.95 o 2 -5 2 265.23 236.57 9.91 o 3 -5 2 334.00 315.99 15.34 o 4 -5 2 74.25 71.06 6.14 o 5 -5 2 1075.86 1048.62 44.07 o 6 -5 2 571.12 622.25 65.95 o 7 -5 2 136.82 136.72 7.96 o -6 -4 2 204.41 199.78 13.64 o -5 -4 2 47.92 38.72 3.28 o -4 -4 2 18.50 21.55 2.39 o -3 -4 2 281.33 287.30 9.94 o -2 -4 2 68.32 61.56 3.45 o -1 -4 2 279.38 265.68 6.98 o 0 -4 2 3651.35 3278.57 73.80 o 1 -4 2 2188.00 1977.32 44.80 o 2 -4 2 791.12 761.40 24.55 o 3 -4 2 2.80 3.05 1.93 o 4 -4 2 102.76 94.66 15.55 o 5 -4 2 4.91 5.22 2.02 o 6 -4 2 108.76 97.32 7.78 o 7 -4 2 352.31 332.97 13.63 o -6 -3 2 100.11 88.08 7.67 o -5 -3 2 751.84 813.36 20.90 o -4 -3 2 1325.19 1362.92 39.23 o -3 -3 2 120.20 95.46 4.12 o -2 -3 2 2.91 4.38 1.02 o -1 -3 2 594.12 558.32 14.30 o 0 -3 2 50.12 50.83 1.89 o 1 -3 2 124.51 119.17 10.28 o 2 -3 2 1115.90 1043.69 23.81 o 3 -3 2 4511.31 4533.70 172.75 o 4 -3 2 1850.07 1709.24 74.54 o 5 -3 2 9.22 12.58 2.12 o 6 -3 2 130.60 127.50 6.48 o 7 -3 2 27.37 27.90 3.40 o -7 -2 2 7.92 5.52 3.28 o -6 -2 2 177.83 171.77 11.46 o -5 -2 2 2.93 3.16 1.45 o -4 -2 2 220.19 205.08 5.99 o -3 -2 2 2133.58 2218.77 62.04 o -2 -2 2 4384.70 4588.60 126.73 o -1 -2 2 3394.35 3603.49 80.61 o 0 -2 2 153.68 167.51 4.26 o 1 -2 2 1948.04 2089.80 41.81 o 2 -2 2 105.06 114.75 2.75 o 3 -2 2 413.85 418.62 13.42 o 4 -2 2 1344.15 1303.00 39.51 o 5 -2 2 473.17 462.55 15.48 o 6 -2 2 1095.16 1156.04 36.06 o 7 -2 2 70.31 93.19 8.90 o -7 -1 2 376.28 383.62 21.64 o -6 -1 2 199.51 186.86 11.80 o -5 -1 2 7.68 10.01 1.41 o -4 -1 2 1028.56 1150.25 23.57 o -3 -1 2 10.17 7.76 0.83 o -2 -1 2 593.49 636.29 13.07 o -1 -1 2 5213.61 5279.57 118.99 o 0 -1 2 4263.58 4089.77 91.43 o 1 -1 2 1986.72 1979.58 39.70 o 2 -1 2 1477.71 1620.11 47.63 o 3 -1 2 376.79 414.86 13.24 o 4 -1 2 737.50 740.89 22.97 o 5 -1 2 28.86 26.14 2.55 o 6 -1 2 396.37 377.20 21.13 o -8 0 2 0.81 1.22 3.01 o -7 0 2 65.38 71.39 7.07 o -6 0 2 1259.69 1225.43 58.66 o -5 0 2 1424.53 1356.89 30.55 o -4 0 2 930.21 917.65 19.02 o -3 0 2 50.98 57.25 2.17 o -2 0 2 844.54 887.35 18.24 o -1 0 2 1240.27 1312.97 22.71 o 0 0 2 34.27 33.67 2.04 o 1 0 2 6083.55 6607.43 249.03 o 2 0 2 4032.09 4275.69 124.31 o 3 0 2 1267.75 1283.34 26.15 o 4 0 2 8.25 9.75 1.43 o 5 0 2 8.49 7.18 2.88 o 6 0 2 96.64 84.33 7.93 o -8 1 2 24.07 13.81 4.15 o -7 1 2 131.12 124.81 9.55 o -6 1 2 36.05 32.36 2.97 o -5 1 2 91.87 82.51 2.62 o -4 1 2 3162.14 3168.78 63.75 o -3 1 2 3828.85 3909.47 95.67 o -2 1 2 2091.95 2078.74 46.64 o -1 1 2 4.13 1.08 0.71 o 0 1 2 356.94 398.63 9.33 o 1 1 2 9.82 8.01 1.22 o 2 1 2 79.12 91.93 4.76 o 3 1 2 655.92 678.81 16.23 o 4 1 2 1604.14 1676.02 78.55 o 5 1 2 509.01 544.47 28.49 o 6 1 2 73.25 84.57 8.32 o -8 2 2 277.68 291.78 18.89 o -7 2 2 367.57 360.97 17.08 o -6 2 2 21.46 19.50 2.74 o -5 2 2 266.40 263.59 10.44 o -4 2 2 123.00 118.02 13.12 o -3 2 2 45.44 49.08 4.15 o -2 2 2 2624.11 2659.67 101.90 o -1 2 2 3846.61 3660.06 139.07 o 0 2 2 3220.60 3040.22 115.58 o 1 2 2 22.84 21.22 1.24 o 2 2 2 176.46 205.16 9.20 o 3 2 2 175.45 170.97 6.85 o 5 2 2 104.55 97.52 8.54 o -8 3 2 75.74 72.15 5.67 o -7 3 2 612.51 610.26 79.30 o -6 3 2 950.05 982.44 51.15 o -5 3 2 771.32 757.33 32.95 o -4 3 2 0.12 0.00 1.96 o -3 3 2 257.95 252.41 12.47 o -2 3 2 235.15 227.30 10.97 o -1 3 2 35.29 34.35 3.06 o 0 3 2 1278.67 1313.83 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