#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012762.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_2012762_Fobs loop_ _publ_author_name 'Poto\catena-Poly[[(2,2'-bipyridine-\k^2^N:N')(dicyanamido-\kN)copper(II)]-\m-dicyanamido-\k^2^N:N'] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m327 _journal_page_last m329 _journal_volume 58 _journal_year 2002 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.850 _cell_angle_gamma 90.000 _cell_length_a 8.6495 _cell_length_b 17.1180 _cell_length_c 10.5680 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.8144 _[local]_cod_data_source_file gg1106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IPDS1530 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.80 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 2 0 -12 602.86 568.37 12.17 o 4 0 -12 1552.22 1477.89 14.71 o 6 0 -12 443.19 430.93 8.30 o 1 1 -12 81.87 66.55 9.69 o 3 1 -12 47.49 32.75 4.94 o 5 1 -12 33.94 32.15 5.61 o 7 1 -12 22.48 29.01 6.56 o 2 2 -12 149.18 156.74 7.17 o 4 2 -12 697.06 672.45 16.80 o 6 2 -12 163.61 162.59 5.14 o 1 3 -12 373.45 364.31 11.52 o 3 3 -12 73.72 75.69 6.92 o 5 3 -12 213.92 230.39 8.50 o 7 3 -12 275.43 266.43 6.07 o 2 4 -12 54.44 54.42 9.44 o 4 4 -12 50.18 52.12 6.87 o 6 4 -12 87.45 82.00 6.80 o 3 5 -12 108.11 122.33 6.70 o 5 5 -12 224.73 244.90 7.21 o 2 6 -12 183.46 203.43 10.13 o 4 6 -12 329.71 325.48 5.70 o 6 6 -12 56.27 47.16 6.98 o 3 7 -12 12.04 12.78 9.02 o 5 7 -12 60.58 40.13 6.52 o 1 1 -11 556.29 564.64 8.90 o 3 1 -11 1450.49 1484.77 10.47 o 5 1 -11 380.91 411.62 12.33 o 7 1 -11 1274.12 1235.50 7.58 o 0 2 -11 588.17 535.07 15.21 o 2 2 -11 248.29 270.55 7.75 o 4 2 -11 1136.18 1145.66 27.53 o 6 2 -11 385.72 401.21 7.80 o 8 2 -11 169.36 191.02 5.91 o 1 3 -11 1.75 2.73 9.76 o 3 3 -11 29.09 26.34 5.79 o 5 3 -11 20.76 20.97 4.98 o 7 3 -11 40.10 41.35 4.91 o 0 4 -11 388.61 352.05 13.77 o 2 4 -11 332.53 309.72 5.91 o 4 4 -11 391.09 425.67 9.48 o 6 4 -11 254.16 276.58 6.29 o 8 4 -11 267.96 250.26 5.35 o 1 5 -11 86.23 82.46 10.08 o 3 5 -11 55.43 70.94 5.14 o 5 5 -11 99.65 134.81 7.12 o 7 5 -11 171.48 173.72 7.01 o 0 6 -11 86.09 82.00 9.82 o 2 6 -11 103.78 111.58 10.02 o 4 6 -11 72.45 74.83 5.86 o 6 6 -11 48.81 40.75 8.77 o 1 7 -11 203.07 223.69 10.71 o 3 7 -11 527.33 563.53 11.69 o 5 7 -11 444.68 448.09 6.61 o 7 7 -11 339.27 342.12 9.72 o 2 8 -11 9.79 7.53 9.51 o 4 8 -11 3.73 7.39 6.74 o 6 8 -11 109.38 105.64 5.62 o 1 9 -11 197.04 185.42 10.19 o 3 9 -11 371.51 393.08 10.77 o 5 9 -11 287.91 301.09 10.28 o 2 10 -11 191.41 191.54 9.87 o 4 10 -11 213.46 198.15 7.48 o 2 0 -10 1452.42 1531.96 15.26 o 4 0 -10 2273.54 2344.05 13.57 o 6 0 -10 1437.89 1500.91 13.96 o 8 0 -10 996.33 956.90 9.81 o 1 1 -10 141.83 156.61 8.69 o 3 1 -10 106.68 118.11 8.59 o 5 1 -10 434.01 468.24 8.18 o 7 1 -10 371.64 371.74 8.20 o 9 1 -10 240.91 216.54 6.03 o 0 2 -10 456.78 449.47 14.63 o 2 2 -10 334.27 344.41 8.23 o 4 2 -10 287.26 323.63 17.57 o 6 2 -10 251.58 259.66 5.64 o 8 2 -10 121.08 128.87 7.73 o 1 3 -10 615.72 621.92 12.90 o 3 3 -10 661.30 679.75 10.19 o 5 3 -10 498.58 540.35 8.28 o 7 3 -10 565.11 563.49 8.79 o 9 3 -10 422.14 396.44 19.89 o 0 4 -10 56.65 62.69 10.17 o 2 4 -10 123.76 116.72 6.33 o 4 4 -10 86.01 88.10 7.57 o 6 4 -10 12.92 23.08 5.78 o 8 4 -10 61.45 52.74 9.53 o -1 5 -10 382.65 329.84 16.82 o 1 5 -10 239.22 263.09 11.34 o 3 5 -10 709.21 713.90 13.79 o 5 5 -10 471.29 471.39 11.05 o 7 5 -10 349.69 356.39 7.56 o 9 5 -10 174.75 163.23 7.93 o 0 6 -10 401.98 412.46 12.22 o 2 6 -10 647.50 679.41 12.55 o 4 6 -10 921.43 965.78 7.26 o 6 6 -10 291.39 300.01 6.38 o 8 6 -10 505.89 566.58 10.51 o -1 7 -10 6.38 9.73 11.52 o 1 7 -10 30.35 21.72 10.12 o 3 7 -10 25.68 20.87 7.20 o 5 7 -10 1.11 4.63 5.88 o 7 7 -10 22.09 18.95 4.78 o 0 8 -10 432.57 394.67 11.77 o 2 8 -10 576.55 617.33 12.07 o 4 8 -10 774.84 786.57 9.55 o 6 8 -10 325.82 339.85 6.30 o 8 8 -10 845.99 812.94 49.44 o -1 9 -10 263.49 229.06 11.32 o 1 9 -10 164.10 183.43 10.43 o 3 9 -10 212.39 212.32 7.77 o 5 9 -10 174.83 193.14 7.45 o 7 9 -10 123.23 99.51 5.74 o 0 10 -10 83.33 89.15 9.73 o 2 10 -10 263.25 257.14 10.59 o 4 10 -10 179.74 167.94 10.13 o 6 10 -10 91.08 121.47 9.63 o 1 11 -10 486.12 505.73 11.49 o 3 11 -10 606.38 678.00 11.66 o 5 11 -10 404.96 418.86 8.25 o 2 12 -10 95.07 93.56 9.60 o 4 12 -10 19.42 18.63 6.71 o 3 13 -10 162.40 143.04 10.47 o 1 1 -9 1185.56 1101.15 26.15 o 3 1 -9 5572.45 5669.77 73.25 o 5 1 -9 946.86 990.30 8.36 o 7 1 -9 820.82 833.07 52.57 o 9 1 -9 271.71 274.61 5.39 o 0 2 -9 753.32 744.05 14.16 o 2 2 -9 62.06 61.92 7.62 o 4 2 -9 79.02 74.57 5.70 o 6 2 -9 319.70 318.29 5.96 o 8 2 -9 404.84 411.96 6.59 o -1 3 -9 331.01 319.69 17.03 o 1 3 -9 133.88 155.91 6.92 o 3 3 -9 619.42 635.73 7.05 o 5 3 -9 322.74 340.88 7.09 o 7 3 -9 323.51 318.53 6.58 o 9 3 -9 105.38 90.21 5.68 o 0 4 -9 1271.64 1366.28 16.28 o 2 4 -9 704.65 750.31 6.67 o 4 4 -9 1269.07 1315.63 11.64 o 6 4 -9 1542.85 1660.22 16.14 o 8 4 -9 1016.56 1055.51 23.19 o -1 5 -9 90.82 92.78 13.19 o 1 5 -9 186.52 216.04 11.47 o 3 5 -9 678.49 726.78 11.85 o 5 5 -9 228.68 240.21 7.82 o 7 5 -9 312.79 317.05 7.93 o 9 5 -9 13.93 8.91 4.65 o 0 6 -9 174.64 169.14 11.21 o 2 6 -9 325.03 302.07 8.73 o 4 6 -9 926.73 915.85 9.17 o 6 6 -9 580.17 618.02 15.44 o 8 6 -9 218.21 225.14 6.09 o -1 7 -9 810.08 799.71 14.67 o 1 7 -9 1769.38 1803.23 15.97 o 3 7 -9 1948.81 2001.31 15.41 o 5 7 -9 536.85 573.03 8.19 o 7 7 -9 1160.83 1188.00 35.90 o 9 7 -9 201.79 163.01 5.01 o -2 8 -9 67.11 59.54 12.35 o 0 8 -9 61.62 64.48 10.36 o 2 8 -9 81.58 81.14 7.75 o 4 8 -9 71.11 76.28 5.26 o 6 8 -9 257.70 277.57 7.08 o 8 8 -9 9.92 9.26 6.15 o -1 9 -9 385.39 374.28 11.91 o 1 9 -9 812.15 809.28 12.85 o 3 9 -9 549.49 581.92 11.74 o 5 9 -9 184.70 187.53 8.58 o 7 9 -9 506.11 508.18 7.69 o -2 10 -9 400.78 376.62 14.08 o 0 10 -9 401.91 422.72 11.45 o 2 10 -9 272.57 286.92 10.98 o 4 10 -9 381.95 433.69 11.23 o 6 10 -9 262.43 279.83 10.40 o 8 10 -9 139.57 147.93 5.84 o -1 11 -9 36.39 26.22 9.52 o 1 11 -9 32.45 31.89 9.79 o 3 11 -9 100.34 115.97 10.18 o 5 11 -9 30.02 24.77 9.74 o 7 11 -9 34.98 31.43 6.67 o 0 12 -9 671.69 692.28 12.12 o 2 12 -9 265.69 278.13 10.49 o 4 12 -9 585.30 610.25 8.89 o 6 12 -9 495.80 489.22 8.58 o 1 13 -9 106.09 108.89 9.69 o 3 13 -9 278.59 302.48 7.85 o 5 13 -9 126.46 111.01 9.71 o 2 14 -9 37.61 32.37 6.56 o 4 14 -9 24.52 30.59 6.60 o 3 15 -9 580.75 580.02 9.65 o 0 0 -8 1589.23 1599.13 16.20 o 2 0 -8 5362.63 5833.66 21.99 o 4 0 -8 794.67 827.72 11.98 o 6 0 -8 4336.25 4563.72 17.67 o 8 0 -8 1114.26 1139.80 10.29 o 10 0 -8 111.49 104.69 6.85 o 1 1 -8 68.86 78.60 7.03 o 3 1 -8 1304.80 1377.21 9.63 o 5 1 -8 337.52 332.72 6.22 o 7 1 -8 24.00 29.93 7.59 o 9 1 -8 40.09 34.20 6.82 o 0 2 -8 366.28 347.48 11.41 o 2 2 -8 819.33 880.55 8.81 o 4 2 -8 470.81 506.11 6.69 o 6 2 -8 1294.34 1319.41 16.34 o 8 2 -8 834.61 815.37 7.42 o 10 2 -8 158.87 145.25 14.08 o -1 3 -8 1309.67 1164.63 18.80 o 1 3 -8 789.25 771.62 14.24 o 3 3 -8 1798.82 1831.52 37.50 o 5 3 -8 489.16 491.24 5.82 o 7 3 -8 468.73 495.78 13.63 o 9 3 -8 541.76 526.58 10.73 o 0 4 -8 28.92 24.19 9.71 o 2 4 -8 55.79 53.02 6.98 o 4 4 -8 104.29 91.66 5.04 o 6 4 -8 47.38 50.40 4.76 o 8 4 -8 25.87 29.15 6.37 o 10 4 -8 1.37 24.52 23.52 o -1 5 -8 1268.75 1251.41 19.06 o 1 5 -8 1065.62 987.78 12.86 o 3 5 -8 1205.99 1222.96 9.01 o 5 5 -8 979.33 1000.89 8.21 o 7 5 -8 1016.08 1044.76 16.19 o 9 5 -8 619.35 574.83 23.39 o -2 6 -8 654.10 550.21 21.68 o 0 6 -8 540.02 543.85 11.70 o 2 6 -8 1107.82 1099.37 10.41 o 4 6 -8 1134.27 1166.51 8.88 o 6 6 -8 589.23 630.79 24.64 o 8 6 -8 884.88 862.35 10.02 o -1 7 -8 58.47 53.45 10.87 o 1 7 -8 83.21 85.19 9.71 o 3 7 -8 245.19 246.59 6.03 o 5 7 -8 151.34 141.95 4.85 o 7 7 -8 259.75 262.65 12.04 o 9 7 -8 149.48 131.57 5.62 o -2 8 -8 1141.46 1105.19 18.80 o 0 8 -8 761.99 811.50 13.30 o 2 8 -8 2517.39 2513.33 13.48 o 4 8 -8 2003.04 2033.63 26.53 o 6 8 -8 1448.52 1499.86 7.75 o 8 8 -8 902.94 869.10 9.36 o -3 9 -8 60.60 68.62 11.21 o -1 9 -8 409.55 437.51 12.11 o 1 9 -8 85.70 107.82 10.68 o 3 9 -8 215.86 227.72 8.18 o 5 9 -8 519.85 531.54 6.56 o 7 9 -8 302.35 341.41 7.54 o 9 9 -8 43.60 58.77 7.44 o -2 10 -8 944.97 898.53 14.41 o 0 10 -8 604.64 589.38 12.25 o 2 10 -8 404.27 366.86 8.71 o 4 10 -8 345.09 349.80 11.15 o 6 10 -8 595.76 577.14 8.74 o 8 10 -8 125.72 145.91 6.71 o -1 11 -8 1146.46 1134.04 14.05 o 1 11 -8 873.73 881.05 10.17 o 3 11 -8 1520.34 1520.14 11.46 o 5 11 -8 720.16 753.99 9.11 o 7 11 -8 408.94 418.21 8.10 o -2 12 -8 85.86 77.40 9.73 o 0 12 -8 9.91 10.93 9.63 o 2 12 -8 218.28 245.27 10.53 o 4 12 -8 34.72 32.80 7.11 o 6 12 -8 100.64 102.94 7.01 o -1 13 -8 226.39 239.79 10.40 o 1 13 -8 149.85 147.07 10.07 o 3 13 -8 1031.70 1078.51 12.71 o 5 13 -8 459.01 445.49 8.21 o 7 13 -8 174.46 152.14 7.07 o 0 14 -8 409.65 398.79 8.28 o 2 14 -8 685.92 735.63 11.64 o 4 14 -8 124.81 122.81 9.96 o 6 14 -8 572.00 562.73 8.62 o 1 15 -8 61.27 66.46 6.55 o 3 15 -8 171.33 160.24 7.31 o 5 15 -8 109.52 86.65 9.51 o 2 16 -8 253.51 231.23 7.48 o 4 16 -8 119.07 105.72 6.90 o -1 1 -7 2291.62 2206.82 24.31 o 1 1 -7 1759.96 1780.71 10.85 o 3 1 -7 3079.52 3257.35 70.09 o 5 1 -7 1554.18 1548.76 7.65 o 7 1 -7 1157.72 1168.17 14.64 o 9 1 -7 240.88 253.73 7.05 o 0 2 -7 841.94 813.39 9.33 o 2 2 -7 491.65 506.71 8.07 o 4 2 -7 1233.35 1311.68 9.14 o 6 2 -7 1085.10 1075.69 6.79 o 8 2 -7 943.03 972.93 18.73 o 10 2 -7 520.92 506.85 5.89 o -1 3 -7 798.42 777.88 16.64 o 1 3 -7 148.71 172.23 7.45 o 3 3 -7 262.89 264.37 6.48 o 5 3 -7 270.70 290.30 18.74 o 7 3 -7 136.33 135.15 4.97 o 9 3 -7 192.78 191.81 5.28 o 0 4 -7 1413.08 1421.94 15.11 o 2 4 -7 4898.33 5105.87 173.36 o 4 4 -7 1544.09 1647.18 9.43 o 6 4 -7 2035.55 2146.13 18.18 o 8 4 -7 848.44 848.19 6.68 o 10 4 -7 906.58 874.79 21.05 o -1 5 -7 293.75 290.98 11.59 o 1 5 -7 726.83 719.15 9.77 o 3 5 -7 1218.65 1306.27 8.21 o 5 5 -7 539.37 574.47 5.95 o 7 5 -7 293.99 321.82 5.95 o 9 5 -7 20.46 24.83 6.80 o -2 6 -7 449.19 455.13 16.24 o 0 6 -7 84.13 77.20 7.26 o 2 6 -7 303.73 304.36 6.37 o 4 6 -7 328.75 325.66 6.25 o 6 6 -7 424.28 409.57 5.44 o 8 6 -7 11.49 20.23 8.24 o -1 7 -7 1656.36 1612.75 15.72 o 1 7 -7 1888.69 2033.40 15.00 o 3 7 -7 2872.75 3127.58 10.41 o 5 7 -7 621.77 641.05 15.15 o 7 7 -7 1932.31 2050.72 9.03 o 9 7 -7 280.70 303.88 6.14 o -2 8 -7 309.89 307.21 14.41 o 0 8 -7 176.46 189.67 10.04 o 2 8 -7 184.66 196.49 7.59 o 4 8 -7 121.50 137.41 4.94 o 6 8 -7 136.14 151.33 9.63 o 8 8 -7 99.30 105.80 5.80 o -3 9 -7 663.03 657.37 43.56 o -1 9 -7 774.21 763.35 13.16 o 1 9 -7 1187.20 1179.56 12.60 o 3 9 -7 1757.20 1770.54 13.47 o 5 9 -7 915.13 942.48 7.50 o 7 9 -7 2023.03 1987.45 28.08 o 9 9 -7 423.72 367.50 5.61 o -4 10 -7 162.93 170.61 18.65 o -2 10 -7 533.19 556.26 12.38 o 0 10 -7 1015.59 994.25 10.78 o 2 10 -7 1100.44 1089.93 9.81 o 4 10 -7 820.55 823.84 8.73 o 6 10 -7 616.64 610.46 8.94 o 8 10 -7 516.56 481.75 5.76 o -3 11 -7 193.37 187.65 11.85 o -1 11 -7 305.54 316.37 11.20 o 1 11 -7 346.45 372.46 11.17 o 3 11 -7 126.81 116.87 10.89 o 5 11 -7 17.09 25.58 10.25 o 7 11 -7 69.68 77.14 9.79 o -2 12 -7 912.27 815.15 430.13 o 0 12 -7 1201.91 1283.21 13.65 o 2 12 -7 2225.22 2391.76 15.62 o 4 12 -7 1415.94 1552.51 13.60 o 6 12 -7 1051.42 1075.30 9.83 o 8 12 -7 513.51 458.66 8.29 o -3 13 -7 283.31 271.67 11.53 o -1 13 -7 239.61 191.85 103.38 o 1 13 -7 754.78 830.78 12.21 o 3 13 -7 325.95 362.22 10.92 o 5 13 -7 487.01 537.81 10.98 o 7 13 -7 300.60 286.22 10.12 o -2 14 -7 28.67 24.20 4.48 o 0 14 -7 19.06 3.03 13.23 o 2 14 -7 173.64 172.81 7.50 o 4 14 -7 55.51 55.08 9.78 o 6 14 -7 217.70 197.38 7.47 o -1 15 -7 590.13 479.47 268.27 o 1 15 -7 493.67 519.25 8.51 o 3 15 -7 733.15 799.26 9.28 o 5 15 -7 471.80 486.30 8.43 o 0 16 -7 289.67 276.08 26.80 o 2 16 -7 128.25 132.32 7.22 o 4 16 -7 430.35 477.70 10.62 o 1 17 -7 41.38 31.75 8.91 o 3 17 -7 298.82 243.31 10.20 o 0 0 -6 4474.71 4272.38 23.47 o 4 0 -6 3328.39 3336.11 14.40 o 6 0 -6 1890.38 1971.78 13.66 o 8 0 -6 593.86 637.95 11.79 o 10 0 -6 1007.55 1029.09 12.06 o -1 1 -6 467.31 447.86 15.47 o 1 1 -6 952.16 1082.70 9.89 o 3 1 -6 858.47 917.35 11.05 o 5 1 -6 202.30 207.90 6.27 o 7 1 -6 98.82 98.79 5.73 o 9 1 -6 81.22 88.77 5.79 o 0 2 -6 1975.44 1922.50 11.98 o 4 2 -6 3141.74 3143.40 20.78 o 6 2 -6 3065.05 3171.24 46.19 o 8 2 -6 711.90 785.36 8.53 o 10 2 -6 557.66 515.90 6.65 o -1 3 -6 4065.64 3956.31 26.62 o 1 3 -6 546.83 483.89 8.38 o 3 3 -6 1998.90 1866.65 26.69 o 5 3 -6 3678.32 3861.52 43.52 o 7 3 -6 3420.88 3611.52 9.92 o 9 3 -6 1469.89 1476.92 29.07 o -2 4 -6 87.99 85.55 16.52 o 0 4 -6 22.24 35.27 10.36 o 2 4 -6 365.26 387.03 8.19 o 4 4 -6 441.26 459.21 12.26 o 6 4 -6 95.30 104.00 7.08 o 8 4 -6 16.07 14.93 6.08 o 10 4 -6 46.56 38.09 5.39 o -1 5 -6 2035.85 1945.75 19.30 o 1 5 -6 1817.41 1799.48 15.15 o 3 5 -6 3681.55 3798.90 74.58 o 5 5 -6 2935.80 3095.17 31.17 o 7 5 -6 1351.10 1383.14 8.66 o 9 5 -6 1029.16 1024.80 7.68 o -2 6 -6 1637.96 1516.61 19.17 o 0 6 -6 3754.42 3821.00 19.66 o 2 6 -6 5313.49 5679.59 14.15 o 4 6 -6 1531.26 1514.94 9.12 o 6 6 -6 2255.52 2271.88 28.56 o 8 6 -6 191.58 198.21 7.40 o 10 6 -6 283.41 267.99 16.26 o -3 7 -6 36.91 34.78 9.21 o -1 7 -6 176.26 165.78 10.29 o 1 7 -6 250.15 228.48 10.68 o 3 7 -6 119.93 135.32 5.23 o 5 7 -6 7.51 15.62 6.73 o 7 7 -6 118.03 145.33 7.66 o 9 7 -6 161.40 161.41 6.95 o -4 8 -6 72.68 47.75 18.97 o -2 8 -6 2071.38 1857.85 79.84 o 0 8 -6 2635.07 2638.89 16.36 o 2 8 -6 3992.81 4162.94 17.67 o 4 8 -6 1009.28 1026.87 13.03 o 6 8 -6 1922.97 2039.00 46.62 o 8 8 -6 248.09 249.45 5.43 o -5 9 -6 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