#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/63/2216398.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_2216398_Fobs loop_ _publ_author_name 'Rui, Yu-lan' 'Lu, Mai-xi' _publ_section_title ; Poly[(2,2'-bipyridyl)-\m~3~-cyanido-di-\m~2~-cyanido-dicopper(I,II)] ; _journal_coeditor_code CV2355 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3134 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.272 _cell_angle_gamma 90.000 _cell_length_a 8.3009 _cell_length_b 13.9715 _cell_length_c 10.8145 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file cv2355Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 18040.33 18219.09 479.37 o 4 0 0 763.82 928.28 49.51 o 6 0 0 4760.57 4660.03 124.82 o 8 0 0 3017.91 3198.82 140.85 o 10 0 0 1863.02 1863.75 140.85 o 2 1 0 3030.64 3075.23 44.89 o 3 1 0 1821.47 1915.08 33.00 o 4 1 0 11913.48 11931.36 212.81 o 5 1 0 1215.62 1228.38 29.75 o 6 1 0 5053.42 5165.42 103.55 o 7 1 0 108.10 98.30 19.69 o 8 1 0 112.06 105.05 19.13 o 9 1 0 28.50 32.18 21.74 o 10 1 0 166.47 141.12 24.80 o 1 2 0 123.13 139.43 10.64 o 2 2 0 860.25 1030.32 41.00 o 3 2 0 578.93 598.88 15.28 o 4 2 0 352.00 345.04 16.59 o 5 2 0 411.71 458.44 17.61 o 6 2 0 207.85 202.70 16.51 o 7 2 0 1858.91 1892.65 51.11 o 8 2 0 421.92 439.53 30.98 o 9 2 0 608.60 659.59 35.95 o 10 2 0 51.10 50.97 18.64 o 1 3 0 5236.86 5411.24 79.87 o 2 3 0 6399.67 6219.19 93.14 o 3 3 0 6.80 0.81 7.45 o 4 3 0 16489.11 16055.89 323.99 o 5 3 0 750.51 822.52 25.57 o 6 3 0 5794.54 5907.54 113.76 o 7 3 0 105.85 117.29 15.94 o 8 3 0 17.37 24.37 15.08 o 9 3 0 132.05 139.64 19.49 o 10 3 0 601.07 585.81 37.96 o 0 4 0 26167.31 26208.73 660.68 o 1 4 0 29.84 16.44 8.94 o 2 4 0 764.44 615.12 21.16 o 3 4 0 1249.99 1224.29 23.22 o 4 4 0 143.99 157.06 11.56 o 5 4 0 1440.58 1386.11 35.54 o 6 4 0 3588.76 3675.80 78.01 o 7 4 0 392.21 410.34 22.59 o 8 4 0 617.19 625.74 28.74 o 9 4 0 542.35 555.98 30.18 o 10 4 0 821.18 788.37 47.18 o 1 5 0 190.34 194.56 8.27 o 2 5 0 845.82 805.55 21.48 o 3 5 0 438.97 429.15 17.77 o 4 5 0 135.55 129.20 12.09 o 5 5 0 290.25 255.64 18.97 o 6 5 0 12.66 38.34 13.12 o 7 5 0 96.30 89.06 17.03 o 8 5 0 397.52 413.48 25.16 o 9 5 0 157.46 154.85 22.93 o 10 5 0 128.96 128.04 25.75 o 0 6 0 30591.24 30412.91 833.88 o 1 6 0 1330.42 1379.78 20.83 o 2 6 0 4814.97 4610.05 78.98 o 3 6 0 2825.26 2589.54 60.51 o 4 6 0 88.25 121.20 15.13 o 5 6 0 5476.06 5381.61 126.53 o 6 6 0 2485.24 2548.52 63.43 o 7 6 0 763.82 805.59 49.26 o 8 6 0 1146.54 1152.47 47.15 o 9 6 0 1.36 5.01 15.58 o 10 6 0 311.91 301.27 32.63 o 1 7 0 3135.54 2765.89 56.47 o 2 7 0 3785.82 3856.65 57.97 o 3 7 0 121.46 125.17 9.25 o 4 7 0 6478.29 6206.35 147.18 o 5 7 0 1032.49 954.57 37.22 o 6 7 0 2644.69 2613.93 109.40 o 7 7 0 1072.46 1104.80 62.05 o 8 7 0 201.48 198.69 26.05 o 9 7 0 246.10 286.90 36.05 o 0 8 0 5.59 -5.73 5.73 o 1 8 0 183.50 277.01 29.21 o 2 8 0 17.59 39.24 9.85 o 3 8 0 246.90 263.02 8.72 o 4 8 0 842.20 817.92 18.89 o 5 8 0 47.32 55.88 17.67 o 6 8 0 207.40 175.87 22.28 o 7 8 0 864.57 889.06 48.09 o 8 8 0 37.87 15.24 20.50 o 9 8 0 335.23 334.17 38.20 o 1 9 0 5944.88 5951.23 102.93 o 2 9 0 3275.12 3264.25 98.40 o 3 9 0 1681.05 1716.36 30.87 o 4 9 0 2015.81 1872.05 48.72 o 5 9 0 52.68 45.09 8.53 o 6 9 0 1101.61 1065.86 58.81 o 7 9 0 540.56 533.14 34.60 o 8 9 0 9.48 5.20 17.51 o 9 9 0 382.90 306.22 64.92 o 0 10 0 4964.02 4859.03 104.23 o 1 10 0 383.64 365.01 27.39 o 2 10 0 1260.31 1196.66 44.21 o 3 10 0 5600.52 5648.89 136.03 o 4 10 0 46.77 52.12 9.52 o 5 10 0 3616.27 3580.84 104.48 o 6 10 0 514.08 462.24 22.92 o 7 10 0 7.47 -0.45 18.40 o 8 10 0 479.96 412.33 64.73 o 1 11 0 864.76 896.13 23.17 o 2 11 0 185.61 260.08 42.89 o 3 11 0 52.08 54.73 18.53 o 4 11 0 222.85 210.74 11.64 o 5 11 0 16.04 12.51 13.39 o 6 11 0 46.20 51.28 11.44 o 7 11 0 31.08 35.06 19.02 o 8 11 0 174.22 191.63 36.57 o 0 12 0 1056.62 984.63 26.47 o 1 12 0 152.26 202.30 15.60 o 2 12 0 561.37 585.90 24.77 o 3 12 0 1255.67 1284.49 41.28 o 4 12 0 296.74 288.60 8.98 o 5 12 0 1564.91 1496.43 33.67 o 6 12 0 392.91 379.48 19.10 o 7 12 0 106.54 129.45 22.71 o 8 12 0 317.63 359.47 37.87 o 1 13 0 4949.53 5169.10 132.00 o 2 13 0 277.76 313.56 18.02 o 3 13 0 554.06 623.94 42.20 o 4 13 0 929.07 913.12 42.99 o 5 13 0 547.84 542.97 33.90 o 6 13 0 201.98 208.17 28.31 o 7 13 0 1046.40 1024.68 48.11 o 0 14 0 417.35 432.92 35.90 o 1 14 0 86.35 78.40 9.89 o 2 14 0 516.70 537.06 30.58 o 3 14 0 1149.17 1187.49 34.55 o 4 14 0 584.27 539.09 40.11 o 5 14 0 347.54 316.51 29.77 o 6 14 0 12.43 18.22 19.56 o 1 15 0 1369.92 1378.89 39.91 o 2 15 0 18.56 19.87 14.38 o 3 15 0 461.61 485.20 22.58 o 4 15 0 7.90 14.68 12.99 o 5 15 0 2.00 -7.48 17.54 o 6 15 0 224.15 238.58 33.30 o 0 16 0 159.38 262.36 93.11 o 1 16 0 383.28 448.56 49.37 o 2 16 0 8.93 -15.40 15.40 o 3 16 0 2603.84 2745.21 102.94 o 4 16 0 16.89 22.12 14.76 o 5 16 0 1111.02 1096.14 53.09 o 1 17 0 984.69 1014.18 150.71 o 2 17 0 39.00 60.33 30.80 o 3 17 0 254.73 278.93 31.06 o 0 18 0 19.33 30.38 46.16 o 1 18 0 96.56 48.47 34.97 o -7 0 1 50.04 77.59 26.43 o -5 0 1 3554.07 3826.69 94.92 o -3 0 1 14735.35 14606.30 379.68 o -1 0 1 31036.98 31909.91 992.08 o 1 0 1 3668.72 3998.57 74.37 o 3 0 1 6629.30 7145.57 149.80 o 5 0 1 16953.15 17013.79 519.52 o 7 0 1 7606.44 7777.69 243.82 o 9 0 1 562.18 600.93 81.27 o -10 1 1 62.56 85.98 29.71 o -9 1 1 419.68 425.76 39.39 o -8 1 1 1162.14 1194.84 44.99 o -7 1 1 609.92 583.53 28.78 o -6 1 1 8374.62 8156.01 160.05 o -5 1 1 768.28 767.49 24.43 o -4 1 1 2324.76 2186.85 46.35 o -3 1 1 139.28 166.69 10.48 o -2 1 1 1062.63 1327.54 25.23 o -1 1 1 50.25 175.20 4.88 o 1 1 1 7344.48 7826.57 97.42 o 2 1 1 25272.46 26365.51 562.16 o 3 1 1 2249.43 2120.26 30.89 o 4 1 1 871.60 915.20 20.69 o 5 1 1 724.36 687.91 19.50 o 6 1 1 140.78 201.27 16.85 o 7 1 1 92.86 104.87 20.84 o 8 1 1 3.16 -11.87 12.16 o 9 1 1 824.26 840.28 36.98 o 10 1 1 133.17 116.11 22.46 o -10 2 1 1926.96 1996.60 65.45 o -9 2 1 143.88 141.73 20.44 o -8 2 1 866.14 931.54 49.76 o -7 2 1 379.32 363.99 24.26 o -6 2 1 83.41 90.80 16.50 o -5 2 1 111.32 120.72 14.27 o -4 2 1 12577.43 12431.94 229.18 o -3 2 1 73.39 113.37 9.35 o -2 2 1 5018.48 4630.19 68.05 o -1 2 1 2291.50 2359.35 33.61 o 0 2 1 5166.21 5327.36 51.27 o 1 2 1 1285.83 1232.57 14.66 o 2 2 1 5771.80 6279.02 87.82 o 3 2 1 54.84 75.79 7.57 o 4 2 1 2668.53 2801.04 49.80 o 5 2 1 509.59 476.28 17.06 o 6 2 1 1294.50 1324.40 38.10 o 7 2 1 645.48 715.16 36.06 o 8 2 1 6.89 26.08 12.84 o 9 2 1 52.44 80.43 17.20 o 10 2 1 44.64 63.73 19.75 o -10 3 1 2.16 -6.50 20.04 o -9 3 1 19.81 26.01 19.61 o -8 3 1 2.31 1.12 12.86 o -7 3 1 653.31 683.19 30.14 o -6 3 1 4.17 21.98 12.26 o -5 3 1 1321.94 1220.16 30.54 o -4 3 1 844.79 795.12 20.70 o -3 3 1 3289.41 3310.71 53.06 o -2 3 1 165.43 162.77 11.06 o -1 3 1 537.57 706.97 24.68 o 0 3 1 1032.83 1135.90 14.70 o 1 3 1 13111.58 12611.74 207.27 o 2 3 1 61.05 89.85 9.38 o 3 3 1 9544.59 9061.16 147.58 o 4 3 1 1360.48 1321.25 37.07 o 5 3 1 1143.26 1114.75 30.47 o 6 3 1 541.85 514.48 25.08 o 7 3 1 137.64 175.89 30.84 o 8 3 1 19.71 20.35 15.60 o 9 3 1 2088.33 2123.39 73.46 o 10 3 1 23.63 25.52 21.07 o -10 4 1 896.27 883.20 43.92 o -9 4 1 66.30 85.32 19.14 o -8 4 1 432.51 429.26 28.07 o -7 4 1 5.67 7.94 12.45 o -6 4 1 54.59 63.16 14.32 o -5 4 1 830.26 824.72 28.04 o -4 4 1 5658.56 5516.81 134.96 o -3 4 1 3855.69 3780.09 59.21 o -2 4 1 2232.98 1877.43 46.43 o -1 4 1 1482.64 1477.03 32.33 o 0 4 1 2798.40 2940.46 34.47 o 1 4 1 78.59 97.16 5.96 o 2 4 1 1333.84 1227.81 30.58 o 3 4 1 693.54 673.68 19.01 o 4 4 1 2696.28 2731.54 70.78 o 5 4 1 4666.44 4542.55 116.45 o 6 4 1 418.60 424.04 24.28 o 7 4 1 1192.83 1161.79 56.43 o 8 4 1 49.68 57.35 17.63 o 9 4 1 13.66 27.57 20.67 o 10 4 1 74.34 76.44 23.81 o -10 5 1 4.60 -0.10 16.49 o -9 5 1 580.53 605.61 36.21 o -8 5 1 917.22 901.18 50.34 o -7 5 1 130.34 119.95 18.44 o -6 5 1 5916.31 5842.53 125.24 o -5 5 1 658.72 658.64 25.15 o -4 5 1 4572.56 4398.14 97.60 o -3 5 1 5340.16 5163.47 97.68 o -2 5 1 81.74 175.45 14.30 o -1 5 1 1144.89 1069.55 35.06 o 0 5 1 6831.35 6623.57 88.03 o 1 5 1 4731.34 5132.64 67.26 o 2 5 1 3016.87 2788.69 50.28 o 3 5 1 1623.81 1642.35 37.55 o 4 5 1 2146.18 2067.61 65.44 o 5 5 1 250.24 247.14 16.10 o 6 5 1 36.43 110.62 19.45 o 7 5 1 41.76 54.15 13.58 o 8 5 1 5.65 29.05 14.09 o 9 5 1 237.47 266.84 23.17 o 10 5 1 61.11 76.85 21.75 o -10 6 1 248.96 293.42 46.89 o -9 6 1 166.34 193.25 23.70 o -8 6 1 278.97 309.27 24.11 o -7 6 1 370.65 398.27 24.17 o -6 6 1 458.55 396.82 23.55 o -5 6 1 3.11 43.97 15.96 o -4 6 1 47.31 67.36 16.46 o -3 6 1 2350.28 2270.95 76.64 o -2 6 1 2894.51 2959.03 37.53 o -1 6 1 14416.64 14604.22 343.09 o 0 6 1 16623.50 16780.21 296.40 o 1 6 1 2379.59 2312.78 33.29 o 2 6 1 7629.31 7625.42 122.32 o 3 6 1 1038.45 1074.63 19.88 o 4 6 1 2150.74 2156.76 74.46 o 5 6 1 4280.11 4115.51 138.33 o 6 6 1 172.18 194.81 23.40 o 7 6 1 2163.90 2167.74 98.97 o 8 6 1 357.48 372.10 24.15 o 9 6 1 346.47 378.74 26.99 o 10 6 1 481.15 530.84 34.00 o -9 7 1 518.47 524.21 40.51 o -8 7 1 388.82 435.72 33.47 o -7 7 1 613.44 626.49 35.66 o -6 7 1 516.54 532.96 41.58 o -5 7 1 220.49 213.60 22.47 o -4 7 1 75.06 83.63 23.10 o -3 7 1 95.42 141.14 21.49 o -2 7 1 2794.70 2563.63 79.21 o -1 7 1 3859.17 3929.82 61.93 o 0 7 1 5513.14 5156.51 60.60 o 1 7 1 20583.05 21411.24 398.24 o 2 7 1 1623.39 1678.23 29.88 o 3 7 1 3502.78 3286.52 63.49 o 4 7 1 647.88 538.60 30.27 o 5 7 1 99.90 116.83 21.71 o 6 7 1 2119.75 2059.76 84.05 o 7 7 1 271.77 244.25 32.24 o 8 7 1 689.47 670.36 52.71 o 9 7 1 828.73 789.69 43.31 o -9 8 1 171.26 162.27 29.86 o -8 8 1 440.29 441.87 34.90 o -7 8 1 1438.08 1354.78 61.55 o -6 8 1 0.80 -17.84 17.84 o -5 8 1 5610.21 5438.77 193.47 o -4 8 1 4647.07 4451.71 113.14 o -3 8 1 2211.64 2203.49 43.01 o -2 8 1 4030.02 3889.59 84.27 o -1 8 1 3486.78 3626.90 59.80 o 0 8 1 2732.56 2754.62 32.67 o 1 8 1 2285.17 2151.95 41.68 o 2 8 1 185.66 256.62 15.54 o 3 8 1 277.88 281.58 14.06 o 4 8 1 314.40 345.93 14.39 o 5 8 1 771.97 818.13 35.77 o 6 8 1 189.99 180.17 31.31 o 7 8 1 173.03 186.68 29.03 o 8 8 1 25.27 31.90 20.52 o 9 8 1 32.91 22.21 25.54 o -9 9 1 348.72 391.66 65.25 o -8 9 1 75.51 121.75 28.06 o -7 9 1 203.50 221.08 27.40 o -6 9 1 1851.49 1838.95 62.20 o -5 9 1 37.85 46.76 19.94 o -4 9 1 1766.55 1769.79 36.08 o -3 9 1 1852.21 1794.25 41.04 o -2 9 1 4742.57 4724.55 108.69 o -1 9 1 462.96 547.60 23.65 o 0 9 1 279.06 286.36 13.91 o 1 9 1 165.34 152.90 11.07 o 2 9 1 307.62 368.30 16.36 o 3 9 1 2986.81 2784.49 54.39 o 4 9 1 4615.17 4433.67 104.59 o 5 9 1 1237.90 1202.41 39.78 o 6 9 1 1424.55 1339.70 41.20 o 7 9 1 280.52 298.54 47.96 o 8 9 1 861.99 823.57 50.30 o 9 9 1 630.59 553.18 55.34 o -8 10 1 34.20 8.11 20.43 o -7 10 1 78.81 104.06 31.98 o -6 10 1 1477.28 1367.23 53.95 o -5 10 1 633.54 578.43 22.36 o -4 10 1 4684.07 4602.68 94.58 o -3 10 1 1376.99 1322.20 53.95 o -2 10 1 82.89 163.01 15.55 o -1 10 1 607.74 579.63 19.53 o 0 10 1 3109.22 3187.92 39.37 o 1 10 1 1.74 8.52 4.81 o 2 10 1 6513.17 6535.93 121.38 o 3 10 1 205.77 193.56 13.20 o 4 10 1 3562.54 3656.99 87.81 o 5 10 1 1554.23 1538.54 42.83 o 6 10 1 161.89 155.01 13.27 o 7 10 1 472.74 447.68 20.58 o 8 10 1 535.75 534.91 52.62 o -8 11 1 134.33 135.64 35.27 o -7 11 1 14.94 44.73 22.82 o -6 11 1 201.65 218.47 18.26 o -5 11 1 50.11 67.72 6.34 o -4 11 1 619.92 575.18 34.92 o -3 11 1 2539.98 2532.54 77.07 o -2 11 1 148.26 159.59 20.36 o -1 11 1 2619.44 2640.45 52.14 o 0 11 1 1502.19 1483.46 21.04 o 1 11 1 1007.07 1076.49 50.69 o 2 11 1 944.73 919.68 48.35 o 3 11 1 139.21 174.25 15.07 o 4 11 1 44.64 41.35 10.26 o 5 11 1 437.51 436.28 16.02 o 6 11 1 1602.56 1522.47 60.52 o 7 11 1 352.12 336.13 30.69 o 8 11 1 279.72 249.14 31.62 o -8 12 1 11.58 18.41 23.02 o -7 12 1 1659.72 1618.48 85.30 o -6 12 1 181.30 195.89 23.88 o -5 12 1 1178.08 1057.95 64.40 o -4 12 1 0.17 4.64 17.85 o -3 12 1 49.17 47.80 12.52 o -2 12 1 1056.92 1125.68 37.65 o -1 12 1 2311.20 2376.83 49.23 o 0 12 1 910.20 963.89 32.15 o 1 12 1 1564.68 1668.91 33.88 o 2 12 1 457.95 544.46 36.44 o 3 12 1 343.90 338.20 37.27 o 4 12 1 1186.10 1155.35 30.16 o 5 12 1 40.36 53.66 8.97 o 6 12 1 161.23 145.64 17.35 o 7 12 1 76.18 83.16 16.66 o 8 12 1 255.59 312.22 34.28 o -7 13 1 82.38 76.72 28.45 o -6 13 1 7.59 36.26 18.79 o -5 13 1 0.46 33.07 18.98 o -4 13 1 809.43 801.75 42.56 o -3 13 1 0.22 23.31 14.64 o -2 13 1 2585.72 2679.45 64.07 o -1 13 1 219.71 246.93 14.89 o 0 13 1 1044.64 1125.00 39.86 o 1 13 1 49.72 67.46 12.00 o 2 13 1 94.16 108.55 13.18 o 3 13 1 580.67 564.30 28.98 o 4 13 1 1924.98 1935.83 65.95 o 5 13 1 46.09 46.58 15.11 o 6 13 1 2249.50 2267.02 145.21 o 7 13 1 4.38 -0.25 17.33 o -6 14 1 49.19 62.52 24.55 o -5 14 1 2041.50 2016.58 76.14 o -4 14 1 266.96 306.63 24.00 o -3 14 1 977.58 960.35 30.70 o -2 14 1 211.90 229.48 17.25 o -1 14 1 66.20 77.93 15.45 o 0 14 1 844.69 766.48 27.45 o 1 14 1 1061.12 1055.88 25.15 o 2 14 1 1624.32 1656.68 51.08 o 3 14 1 911.03 858.75 42.24 o 4 14 1 175.52 199.66 25.93 o 5 14 1 378.53 415.30 29.65 o 6 14 1 17.73 7.78 19.30 o -6 15 1 147.48 162.75 30.08 o -5 15 1 171.22 186.25 21.15 o -4 15 1 69.94 89.24 18.56 o -3 15 1 2035.86 2089.65 50.54 o -2 15 1 1025.60 1037.84 45.61 o -1 15 1 1641.28 1694.51 50.18 o 0 15 1 84.19 96.51 10.36 o 1 15 1 521.74 476.14 20.61 o 2 15 1 1.40 19.14 14.41 o 3 15 1 84.58 114.28 19.23 o 4 15 1 941.29 933.33 52.68 o 5 15 1 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