#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219142.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_2219142_Fobs loop_ _publ_author_name 'Lin, Shi-Hong' 'Yang, Ying-Yi' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[{\m-cyanido-bis[(4,4'-dimethyl-2,2'-bipyridine-\k^2^N,N')copper(I)]}-\m-cyanido-copper(I)-\m-cyanido] ; _journal_coeditor_code RK2103 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1076 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.146 _cell_angle_gamma 90.000 _cell_length_a 10.7196 _cell_length_b 12.3700 _cell_length_c 20.9182 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file rk2103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 428.50 _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' '-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 0 40465.13 46463.78 893.51 o 4 0 0 37790.42 38375.19 740.69 o 6 0 0 6429.50 6977.04 144.19 o 8 0 0 15580.42 15886.93 393.58 o 10 0 0 562.37 717.24 56.12 o 12 0 0 2337.98 2241.57 113.28 o 1 1 0 2935.52 3080.89 52.86 o 3 1 0 650.41 647.54 14.87 o 5 1 0 16434.95 17583.43 266.87 o 7 1 0 164.72 151.07 8.42 o 9 1 0 1899.32 1694.21 45.34 o 11 1 0 45.33 51.04 21.47 o 13 1 0 316.63 305.30 35.71 o 0 2 0 83166.96 90511.92 2959.03 o 2 2 0 4947.67 5568.74 85.43 o 4 2 0 4746.82 4583.11 66.84 o 6 2 0 833.33 842.44 20.98 o 8 2 0 3340.06 3163.61 58.49 o 10 2 0 79.75 122.78 16.77 o 12 2 0 340.29 321.61 32.64 o 1 3 0 2421.89 2534.23 45.18 o 3 3 0 610.89 583.59 11.87 o 5 3 0 396.41 412.31 11.50 o 7 3 0 30.82 31.42 7.26 o 9 3 0 18.70 16.31 11.24 o 11 3 0 24.09 4.57 16.47 o 13 3 0 5.01 7.96 24.37 o 0 4 0 37007.43 39213.22 1288.01 o 2 4 0 5096.04 5197.17 105.33 o 4 4 0 7864.37 7407.32 105.56 o 6 4 0 515.96 500.78 15.68 o 8 4 0 2121.94 2029.39 41.62 o 10 4 0 223.65 201.90 21.31 o 12 4 0 217.17 264.33 31.03 o 1 5 0 8597.19 9046.86 174.98 o 3 5 0 9.19 9.58 4.61 o 5 5 0 2555.72 2526.77 45.00 o 7 5 0 87.75 81.81 9.14 o 9 5 0 2095.53 1881.64 41.44 o 11 5 0 173.45 142.65 21.48 o 13 5 0 153.18 147.72 31.80 o 0 6 0 67129.65 70000.62 2296.55 o 2 6 0 4383.35 4094.33 84.32 o 4 6 0 19630.56 18815.30 319.19 o 6 6 0 79.56 66.89 9.31 o 8 6 0 6638.08 6474.37 120.89 o 10 6 0 1128.10 1048.13 50.03 o 12 6 0 775.54 840.76 104.36 o 1 7 0 3670.00 3641.53 77.26 o 3 7 0 18.52 34.88 9.52 o 5 7 0 38.05 58.75 14.15 o 7 7 0 0.07 6.33 10.06 o 9 7 0 843.01 792.67 41.39 o 11 7 0 21.20 44.76 23.45 o 2 8 0 2.92 6.84 6.98 o 4 8 0 1740.32 1706.11 46.40 o 6 8 0 424.88 350.39 19.45 o 8 8 0 512.71 494.03 25.54 o 10 8 0 0.84 -14.66 18.02 o 1 9 0 1.59 44.01 10.51 o 3 9 0 442.17 447.80 25.80 o 5 9 0 13.48 21.32 10.63 o 7 9 0 121.30 110.30 15.51 o 9 9 0 6.44 7.48 17.94 o 11 9 0 2.76 10.34 24.04 o 0 10 0 6081.45 5965.71 236.63 o 2 10 0 2602.68 2744.74 66.45 o 4 10 0 419.70 451.50 22.17 o 6 10 0 815.86 804.42 31.57 o 8 10 0 1004.08 1052.54 47.46 o 10 10 0 241.51 208.52 29.17 o 1 11 0 229.60 227.32 15.99 o 3 11 0 722.62 676.40 34.82 o 5 11 0 737.07 657.76 28.50 o 7 11 0 13.27 4.24 13.32 o 9 11 0 89.29 66.68 22.71 o 0 12 0 3279.08 3401.53 150.73 o 2 12 0 420.65 432.21 37.14 o 4 12 0 189.96 211.78 24.22 o 6 12 0 105.11 107.61 25.93 o 8 12 0 790.96 645.04 57.06 o 1 13 0 453.27 492.14 35.82 o 3 13 0 31.68 56.32 19.87 o 5 13 0 379.49 422.29 33.42 o 7 13 0 137.84 75.73 31.74 o 0 14 0 233.67 279.13 55.19 o 2 14 0 18.53 -14.65 14.28 o 4 14 0 21.21 55.60 20.29 o 6 14 0 214.64 253.54 43.16 o 1 15 0 15.75 27.20 18.17 o 3 15 0 61.31 59.77 19.98 o 0 16 0 574.07 746.50 67.84 o -13 1 1 1.17 4.58 30.08 o -11 1 1 1115.49 1079.99 64.21 o -9 1 1 542.56 493.52 24.50 o -7 1 1 8313.36 7761.86 114.28 o -5 1 1 11448.76 12542.24 175.62 o -3 1 1 26343.81 29668.27 494.94 o -1 1 1 931.44 867.04 16.62 o 1 1 1 10595.25 13189.73 257.24 o 3 1 1 4684.48 5181.28 80.59 o 5 1 1 12996.36 13606.76 207.96 o 7 1 1 1953.77 1854.05 33.74 o 9 1 1 2045.62 1885.62 48.89 o 11 1 1 419.37 422.81 33.06 o 13 1 1 175.77 232.49 40.98 o -12 2 1 1212.31 1283.29 66.01 o -10 2 1 345.64 369.11 22.87 o -8 2 1 8618.58 8188.04 160.17 o -6 2 1 102.75 142.47 13.57 o -4 2 1 13509.38 14187.29 196.53 o -2 2 1 171.90 159.30 6.15 o 0 2 1 37774.14 43133.83 1017.74 o 2 2 1 5766.68 6594.53 100.84 o 4 2 1 10453.50 10987.28 153.48 o 6 2 1 278.37 263.16 13.64 o 8 2 1 1236.53 1153.76 28.36 o 10 2 1 2642.09 2477.98 68.30 o 12 2 1 225.75 219.63 29.78 o -13 3 1 38.73 44.29 29.77 o -11 3 1 1248.67 1232.08 71.62 o -9 3 1 0.48 -8.52 10.57 o -7 3 1 10756.57 10547.66 166.01 o -5 3 1 1010.08 1034.67 19.86 o -3 3 1 6230.82 5606.70 98.02 o -1 3 1 429.30 507.40 23.25 o 1 3 1 97902.04 109263.84 1787.24 o 3 3 1 7420.38 7648.51 107.54 o 5 3 1 16765.20 15999.13 242.85 o 7 3 1 671.38 676.31 19.45 o 9 3 1 1766.68 1898.16 46.92 o 11 3 1 331.76 354.62 30.62 o 13 3 1 514.95 530.04 121.06 o -12 4 1 1580.37 1553.71 90.16 o -10 4 1 370.23 385.25 22.78 o -8 4 1 4947.69 4954.87 95.00 o -6 4 1 261.25 295.28 13.15 o -4 4 1 11917.20 11965.83 183.26 o -2 4 1 896.05 900.42 22.84 o 0 4 1 39584.99 42462.25 814.79 o 2 4 1 2612.23 2432.09 44.81 o 4 4 1 5956.29 6835.34 97.83 o 6 4 1 488.08 405.41 12.53 o 8 4 1 2172.32 2092.24 42.49 o 10 4 1 1811.91 1789.84 69.45 o 12 4 1 67.66 42.12 23.33 o -13 5 1 30.01 39.47 46.99 o -11 5 1 9.21 21.41 17.27 o -9 5 1 476.13 401.82 21.32 o -7 5 1 1637.76 1590.34 50.52 o -5 5 1 369.08 397.56 14.13 o -3 5 1 498.94 426.58 15.56 o -1 5 1 27.23 38.13 5.52 o 1 5 1 4967.83 4678.24 82.41 o 3 5 1 58.05 35.13 7.08 o 5 5 1 1372.05 1113.53 21.98 o 7 5 1 256.47 295.82 13.51 o 9 5 1 139.09 175.76 15.79 o 11 5 1 40.14 87.74 19.26 o -12 6 1 1.56 -27.43 27.70 o -10 6 1 28.99 47.43 21.03 o -8 6 1 1.63 17.33 11.78 o -6 6 1 761.52 736.16 26.09 o -4 6 1 0.29 7.46 6.46 o -2 6 1 524.33 540.25 22.67 o 0 6 1 1211.10 1108.13 52.28 o 2 6 1 763.13 915.79 36.30 o 4 6 1 16.38 36.80 7.12 o 6 6 1 566.77 572.00 20.55 o 8 6 1 128.73 126.32 12.04 o 10 6 1 299.96 265.92 23.49 o 12 6 1 0.44 72.67 26.15 o -11 7 1 562.38 579.78 91.70 o -9 7 1 279.09 305.95 22.67 o -7 7 1 2790.62 2618.07 64.47 o -5 7 1 4979.40 4871.19 104.12 o -3 7 1 8184.84 8009.66 161.18 o -1 7 1 3533.98 3381.47 72.27 o 1 7 1 31247.31 32526.37 614.76 o 3 7 1 4002.83 4035.49 87.81 o 5 7 1 5044.97 4969.07 102.84 o 7 7 1 1033.09 1002.19 29.35 o 9 7 1 1011.62 1087.61 39.48 o 11 7 1 76.92 70.32 25.05 o -10 8 1 162.76 155.39 26.33 o -8 8 1 2502.46 2459.76 126.30 o -6 8 1 507.63 490.39 22.75 o -4 8 1 7469.89 6768.28 179.91 o -2 8 1 1746.38 1556.91 124.59 o 0 8 1 3859.90 3599.69 77.84 o 2 8 1 1.45 12.77 7.29 o 4 8 1 3265.29 3165.71 80.40 o 6 8 1 3.22 6.68 8.85 o 8 8 1 560.25 553.31 53.01 o 10 8 1 31.74 -3.38 37.24 o -11 9 1 264.56 226.61 32.34 o -9 9 1 137.15 162.68 34.34 o -7 9 1 3196.41 2980.73 73.29 o -5 9 1 1736.20 1705.75 46.50 o -3 9 1 9474.88 9286.49 187.82 o -1 9 1 256.40 263.04 16.44 o 1 9 1 17315.40 17597.54 340.26 o 3 9 1 5953.51 5946.15 153.59 o 5 9 1 4888.66 4522.26 99.62 o 7 9 1 1211.45 1104.62 37.13 o 9 9 1 2055.00 2021.55 71.81 o 11 9 1 223.00 255.77 34.17 o -10 10 1 26.86 35.88 23.49 o -8 10 1 1395.76 1427.89 46.49 o -6 10 1 64.02 57.70 13.51 o -4 10 1 479.62 513.33 30.91 o -2 10 1 1032.28 1024.53 41.25 o 0 10 1 2635.26 2495.54 51.76 o 2 10 1 712.06 725.67 38.06 o 4 10 1 2094.37 2009.85 52.89 o 6 10 1 226.49 220.34 18.36 o 8 10 1 0.35 17.69 16.84 o 10 10 1 193.00 217.96 29.78 o -9 11 1 2.44 -13.81 18.79 o -7 11 1 0.50 1.28 15.86 o -5 11 1 759.00 637.56 35.26 o -3 11 1 13.64 20.56 14.26 o -1 11 1 780.61 858.57 31.32 o 1 11 1 480.05 462.85 28.36 o 3 11 1 617.19 592.38 33.06 o 5 11 1 44.27 35.92 13.01 o 7 11 1 0.10 -13.69 15.24 o 9 11 1 56.59 53.27 21.53 o -8 12 1 0.15 -9.34 24.48 o -6 12 1 14.34 9.54 16.59 o -4 12 1 547.67 462.48 31.81 o -2 12 1 304.26 404.26 30.04 o 0 12 1 170.65 191.29 20.72 o 2 12 1 90.17 122.59 13.99 o 4 12 1 236.26 244.23 25.19 o 6 12 1 407.98 492.94 33.78 o 8 12 1 29.04 14.94 26.97 o -7 13 1 146.05 117.85 33.82 o -5 13 1 288.01 272.98 37.45 o -3 13 1 634.56 554.12 36.15 o -1 13 1 683.32 748.96 27.88 o 1 13 1 1298.04 1296.39 36.95 o 3 13 1 722.43 705.00 55.19 o 5 13 1 1291.24 1270.71 54.91 o 7 13 1 3.57 14.11 26.35 o -6 14 1 55.56 45.53 22.69 o -4 14 1 174.38 159.88 25.95 o -2 14 1 126.35 134.71 20.13 o 0 14 1 670.08 709.14 35.25 o 2 14 1 7.68 24.97 15.87 o 4 14 1 111.03 116.81 33.61 o 6 14 1 294.11 308.10 45.23 o -3 15 1 443.31 480.25 30.97 o -1 15 1 330.76 342.58 27.59 o 1 15 1 898.82 929.69 40.44 o 3 15 1 497.42 512.89 31.99 o 0 16 1 132.36 177.76 27.08 o -12 0 2 126.59 126.22 32.08 o -10 0 2 3212.94 3128.39 125.94 o -8 0 2 66.44 90.10 28.42 o -6 0 2 38066.20 43790.73 847.77 o -4 0 2 9.09 51.82 5.23 o -2 0 2 36079.01 42654.06 994.74 o 2 0 2 183609.91 205017.03 4761.18 o 4 0 2 6240.26 5879.82 119.34 o 6 0 2 13377.90 11734.98 235.21 o 8 0 2 239.18 215.15 16.24 o 10 0 2 4442.72 4238.32 171.79 o 12 0 2 165.54 162.87 37.76 o -13 1 2 40.02 77.53 26.91 o -11 1 2 1959.54 2012.02 57.15 o -9 1 2 469.79 509.75 25.01 o -7 1 2 12085.48 11921.52 187.60 o -5 1 2 12574.33 14720.95 272.47 o -3 1 2 29210.84 30697.72 587.34 o -1 1 2 237.94 235.16 6.48 o 1 1 2 52617.67 59527.34 879.12 o 3 1 2 1244.59 1480.42 25.93 o 5 1 2 16054.04 16677.74 253.68 o 7 1 2 745.79 764.45 18.83 o 9 1 2 3252.85 3105.92 68.82 o 11 1 2 37.91 63.57 31.95 o 13 1 2 176.78 178.44 31.20 o -12 2 2 131.84 108.79 23.51 o -10 2 2 290.10 293.45 27.19 o -8 2 2 667.49 652.88 20.82 o -6 2 2 6191.70 6703.81 123.09 o -4 2 2 11.74 15.02 4.72 o -2 2 2 20462.01 22991.48 439.05 o 0 2 2 2682.50 2736.61 47.07 o 2 2 2 8573.59 8921.76 152.08 o 4 2 2 2119.37 2585.67 39.92 o 6 2 2 1244.89 1273.48 24.32 o 8 2 2 20.19 23.35 11.75 o 10 2 2 2322.32 2297.51 64.64 o 12 2 2 12.72 27.66 23.24 o -13 3 2 39.94 8.64 23.98 o -11 3 2 37.05 32.32 19.36 o -9 3 2 166.96 163.16 15.98 o -7 3 2 327.18 458.84 18.86 o -5 3 2 59.79 76.84 8.27 o -3 3 2 88.80 104.04 7.54 o -1 3 2 11611.35 13176.87 220.76 o 1 3 2 138.16 146.19 7.25 o 3 3 2 3320.73 3473.20 55.83 o 5 3 2 1998.09 2276.51 40.39 o 7 3 2 197.98 210.54 13.69 o 9 3 2 968.24 974.01 30.27 o 11 3 2 2.82 1.18 25.00 o 13 3 2 4.16 -0.19 24.94 o -12 4 2 194.57 210.88 26.37 o -10 4 2 641.18 640.29 40.82 o -8 4 2 8.77 7.39 10.08 o -6 4 2 1694.42 1655.76 37.84 o -4 4 2 637.73 595.13 19.62 o -2 4 2 2093.43 1825.99 42.35 o 0 4 2 429.53 424.63 11.39 o 2 4 2 5268.53 5430.91 93.88 o 4 4 2 7223.85 8400.09 119.15 o 6 4 2 1732.53 1509.22 41.68 o 8 4 2 173.38 211.63 12.79 o 10 4 2 73.72 86.86 19.10 o 12 4 2 40.95 76.70 24.32 o -13 5 2 120.29 209.30 81.33 o -11 5 2 419.33 443.96 34.91 o -9 5 2 519.19 544.02 24.47 o -7 5 2 12472.54 12185.21 328.36 o -5 5 2 4063.79 4155.43 76.60 o -3 5 2 26591.20 27015.15 518.03 o -1 5 2 1667.73 1516.28 34.76 o 1 5 2 34182.20 36052.73 694.49 o 3 5 2 1750.61 1487.21 36.40 o 5 5 2 3966.72 3482.15 54.10 o 7 5 2 341.57 312.79 13.75 o 9 5 2 2541.08 2634.13 58.81 o 11 5 2 16.96 -18.41 19.07 o -12 6 2 429.52 408.25 39.27 o -10 6 2 1742.84 1637.23 58.50 o -8 6 2 45.71 41.45 13.15 o -6 6 2 4196.54 4042.26 89.50 o -4 6 2 4.79 -2.94 6.18 o -2 6 2 11058.78 10795.39 211.69 o 0 6 2 593.88 584.54 16.17 o 2 6 2 38604.94 40949.16 675.46 o 4 6 2 1929.70 1944.08 40.61 o 6 6 2 7183.49 6951.72 125.58 o 8 6 2 824.88 755.85 26.27 o 10 6 2 2079.66 1947.47 57.92 o 12 6 2 117.83 79.26 38.59 o -11 7 2 524.87 612.22 41.74 o -9 7 2 360.90 381.99 50.52 o -7 7 2 5828.48 5404.02 117.73 o -5 7 2 2382.76 2400.76 57.50 o -3 7 2 8489.57 7984.87 160.58 o -1 7 2 2337.41 2088.24 48.20 o 1 7 2 24079.21 25379.89 608.98 o 3 7 2 3.97 7.11 7.07 o 5 7 2 3027.17 3004.40 53.88 o 7 7 2 17.70 25.01 8.81 o 9 7 2 855.77 810.29 34.13 o 11 7 2 58.21 82.20 26.46 o -12 8 2 138.91 117.49 30.49 o -10 8 2 1.80 20.26 20.08 o -8 8 2 375.43 354.65 26.96 o -6 8 2 586.64 565.64 24.69 o -4 8 2 1347.11 1298.11 50.87 o -2 8 2 1555.23 1638.58 67.80 o 0 8 2 1108.25 1123.33 35.49 o 2 8 2 5533.64 5153.57 107.28 o 4 8 2 852.97 797.68 35.93 o 6 8 2 1017.22 982.99 28.74 o 8 8 2 137.95 144.75 17.92 o 10 8 2 247.04 332.89 31.67 o -11 9 2 51.84 52.09 31.95 o -9 9 2 168.80 200.34 21.59 o -7 9 2 265.03 230.21 23.10 o -5 9 2 230.32 232.90 19.49 o -3 9 2 531.79 517.71 22.12 o -1 9 2 1072.56 1061.00 35.27 o 1 9 2 620.37 592.14 19.34 o 3 9 2 2188.78 2026.88 106.85 o 5 9 2 327.88 318.77 15.09 o 7 9 2 204.45 204.64 22.15 o 9 9 2 46.06 47.73 19.79 o 11 9 2 69.89 96.49 27.65 o -10 10 2 168.24 123.69 35.17 o -8 10 2 177.80 224.83 21.38 o -6 10 2 88.84 136.52 25.38 o -4 10 2 142.06 152.79 20.02 o -2 10 2 165.05 189.94 19.87 o 0 10 2 578.00 651.06 57.47 o 2 10 2 4863.70 4616.80 148.04 o 4 10 2 675.70 714.63 34.82 o 6 10 2 983.66 919.18 33.80 o 8 10 2 220.07 229.52 48.45 o 10 10 2 182.86 203.03 30.27 o -9 11 2 181.41 102.91 34.65 o -7 11 2 2325.79 2213.03 75.88 o -5 11 2 1422.50 1326.81 52.11 o -3 11 2 3841.54 3608.61 104.16 o -1 11 2 602.51 635.63 27.06 o 1 11 2 4384.26 4185.25 80.34 o 3 11 2 1030.92 1087.55 59.75 o 5 11 2 788.18 770.84 31.18 o 7 11 2 60.52 74.00 19.91 o 9 11 2 247.90 272.77 30.74 o -8 12 2 53.57 46.89 29.88 o -6 12 2 209.65 174.95 24.37 o -4 12 2 18.12 23.32 22.30 o -2 12 2 277.10 326.20 27.50 o 0 12 2 22.71 57.04 12.01 o 2 12 2 1332.02 1319.78 35.51 o 4 12 2 5.85 12.01 27.08 o 6 12 2 287.48 294.82 39.84 o 8 12 2 108.25 142.45 36.20 o -7 13 2 383.38 433.94 35.90 o -5 13 2 325.82 316.45 30.34 o -3 13 2 855.30 868.70 44.04 o -1 13 2 138.32 126.78 18.06 o 1 13 2 448.52 483.84 23.60 o 3 13 2 80.99 80.67 17.60 o 5 13 2 81.01 122.82 23.95 o 7 13 2 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