#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/47/2224742.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_2224742_Fobs loop_ _publ_author_name 'Meng, Qinglong' 'Wu, Yiming' 'Zhang, Chi' _publ_section_title ; catena-Poly[[dianilinedichloridocopper(II)]-\m~2~-2,5-bis(4-pyridyl)-1,3,4-oxadiazole] ; _journal_coeditor_code PV2245 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m97 _journal_volume 66 _journal_year 2010 _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 94.960 _cell_angle_gamma 90.000 _cell_length_a 27.0280 _cell_length_b 12.6180 _cell_length_c 6.7904 _exptl_crystal_F_000 1115.73 _reflns_d_resolution_high 0.8094 _[local]_cod_data_source_file pv2245Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in C2/c C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.34 _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+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 4 0 0 2256.01 2589.69 17.66 o 6 0 0 28172.09 27131.58 82.64 o 10 0 0 33050.40 31591.44 100.96 o 12 0 0 35074.41 34625.54 950.71 o 14 0 0 12785.73 12519.33 134.84 o 16 0 0 6998.78 6537.03 119.03 o 18 0 0 20449.87 20994.32 311.06 o 20 0 0 6484.04 6721.66 348.44 o 22 0 0 1886.59 2019.65 31.37 o 24 0 0 8744.56 8978.74 144.24 o 26 0 0 7258.76 7316.55 103.25 o 28 0 0 3653.82 4094.35 163.96 o 30 0 0 2306.62 2417.79 101.80 o 32 0 0 4302.07 4157.57 132.12 o 5 1 0 2692.30 2642.93 21.28 o 7 1 0 6350.13 6231.08 21.07 o 9 1 0 10.20 33.84 2.24 o 11 1 0 4372.68 4294.38 31.11 o 13 1 0 10844.94 11729.32 89.09 o 15 1 0 694.04 822.60 35.70 o 17 1 0 0.08 5.74 2.89 o 19 1 0 314.84 303.92 10.18 o 21 1 0 154.84 149.85 9.73 o 23 1 0 602.76 640.45 11.96 o 25 1 0 11.97 13.26 3.34 o 27 1 0 342.71 278.27 31.88 o 29 1 0 9.24 2.99 3.98 o 31 1 0 345.28 348.18 18.34 o 33 1 0 7.96 29.79 10.72 o 2 2 0 31083.23 29921.45 118.11 o 4 2 0 735.27 656.58 16.78 o 6 2 0 10455.41 9897.57 30.22 o 8 2 0 3102.64 2831.18 11.50 o 10 2 0 4201.70 3754.69 19.49 o 12 2 0 14598.48 15047.08 112.77 o 14 2 0 1010.25 863.83 14.35 o 16 2 0 4567.42 4523.69 41.66 o 18 2 0 1588.38 1435.07 30.59 o 20 2 0 8201.17 8313.42 101.14 o 22 2 0 1705.82 1645.42 33.37 o 24 2 0 241.72 242.01 11.42 o 26 2 0 858.12 974.51 16.91 o 28 2 0 1991.78 1887.00 109.43 o 30 2 0 1696.36 1717.54 73.64 o 32 2 0 693.54 600.85 67.56 o 1 3 0 3040.79 2955.70 11.08 o 3 3 0 32.19 71.62 6.14 o 5 3 0 1661.19 1666.16 14.41 o 7 3 0 344.03 286.68 6.94 o 9 3 0 0.39 5.67 2.80 o 11 3 0 15203.99 17046.09 249.20 o 13 3 0 53.31 49.28 2.71 o 15 3 0 187.33 173.83 5.87 o 17 3 0 59.35 86.15 5.24 o 19 3 0 80.09 84.82 5.56 o 21 3 0 2683.17 2692.17 40.24 o 23 3 0 106.95 121.69 8.26 o 25 3 0 309.96 368.04 27.06 o 27 3 0 893.59 768.36 21.68 o 29 3 0 14.74 1.68 5.47 o 31 3 0 6.22 4.86 7.19 o 0 4 0 224.30 295.89 19.37 o 2 4 0 1142.76 1267.24 17.97 o 4 4 0 8213.06 8604.79 54.19 o 6 4 0 116.71 95.41 6.48 o 8 4 0 4365.52 4565.04 15.14 o 10 4 0 1830.82 1852.76 16.78 o 12 4 0 469.75 624.69 6.69 o 14 4 0 561.94 565.54 16.62 o 16 4 0 72.57 69.08 4.07 o 18 4 0 5837.69 5958.48 60.77 o 20 4 0 41.28 40.95 4.28 o 22 4 0 502.41 516.56 30.76 o 24 4 0 100.96 77.87 8.03 o 26 4 0 37.73 37.17 5.44 o 28 4 0 181.72 167.42 31.10 o 30 4 0 208.37 258.86 24.83 o 32 4 0 15.67 31.56 11.38 o 1 5 0 54.79 63.07 3.94 o 3 5 0 521.39 529.19 5.49 o 5 5 0 1141.35 1239.39 25.73 o 7 5 0 202.78 138.08 12.93 o 9 5 0 261.27 221.82 9.40 o 11 5 0 738.29 689.46 9.03 o 13 5 0 529.91 589.90 9.85 o 15 5 0 415.06 386.66 8.87 o 17 5 0 461.88 427.62 8.76 o 19 5 0 31.58 36.18 3.94 o 21 5 0 70.77 72.95 8.77 o 23 5 0 2797.89 2710.58 33.38 o 25 5 0 84.81 59.90 6.91 o 27 5 0 7.79 -0.50 10.20 o 29 5 0 25.25 24.13 8.79 o 31 5 0 9.26 12.18 7.52 o 0 6 0 17724.30 18011.64 268.56 o 2 6 0 5371.81 4886.96 39.33 o 4 6 0 1655.40 1296.39 13.11 o 6 6 0 11416.70 11538.90 92.64 o 8 6 0 10773.57 10923.65 73.56 o 10 6 0 13125.83 13383.07 112.99 o 12 6 0 9326.99 9161.25 89.61 o 14 6 0 4683.68 4527.11 52.45 o 16 6 0 2242.46 2265.69 37.48 o 18 6 0 7088.99 7207.41 129.59 o 20 6 0 3081.66 3291.57 60.81 o 22 6 0 749.48 806.44 13.15 o 24 6 0 3321.08 3174.42 132.01 o 26 6 0 1311.91 1282.67 46.68 o 28 6 0 1147.19 1282.32 59.92 o 30 6 0 662.64 703.31 55.37 o 1 7 0 452.96 506.37 15.65 o 3 7 0 1291.59 1505.67 15.15 o 5 7 0 1973.68 2126.29 17.65 o 7 7 0 1102.27 1124.24 13.18 o 9 7 0 1098.37 1365.65 15.04 o 11 7 0 274.19 257.09 14.46 o 13 7 0 479.11 450.14 5.40 o 15 7 0 2648.35 2669.49 59.95 o 17 7 0 175.93 209.43 17.46 o 19 7 0 1562.91 1627.91 51.10 o 21 7 0 294.45 287.39 54.45 o 23 7 0 174.78 193.47 35.05 o 25 7 0 57.45 47.63 12.62 o 27 7 0 8.35 16.99 9.18 o 29 7 0 43.27 72.32 13.41 o 0 8 0 8620.73 7851.84 107.01 o 2 8 0 11975.88 11947.11 102.54 o 4 8 0 17130.16 17991.27 151.74 o 6 8 0 10016.64 10002.80 89.13 o 8 8 0 11803.70 11818.56 89.34 o 10 8 0 10351.50 10532.03 68.07 o 12 8 0 12461.52 12896.60 176.51 o 14 8 0 1456.25 1432.25 39.98 o 16 8 0 3730.77 3792.01 102.32 o 18 8 0 1249.59 1277.18 40.03 o 20 8 0 7254.69 7958.14 166.95 o 22 8 0 5967.16 6311.75 77.69 o 24 8 0 2317.28 2510.73 105.13 o 26 8 0 1610.01 1657.65 63.96 o 28 8 0 896.49 637.94 106.19 o 1 9 0 15.19 21.64 5.82 o 3 9 0 19.92 21.20 2.55 o 5 9 0 522.03 516.18 11.85 o 7 9 0 0.10 8.23 5.61 o 9 9 0 93.36 78.04 5.63 o 11 9 0 931.31 977.50 43.04 o 13 9 0 440.14 419.87 8.46 o 15 9 0 57.66 73.65 12.82 o 17 9 0 700.80 716.71 29.02 o 19 9 0 1292.88 1381.09 64.88 o 21 9 0 0.24 8.54 7.81 o 23 9 0 140.18 160.12 27.04 o 25 9 0 386.95 356.74 56.12 o 0 10 0 3225.88 3195.00 44.01 o 2 10 0 410.34 365.74 12.09 o 4 10 0 1052.10 919.68 19.62 o 6 10 0 8.35 14.86 8.41 o 8 10 0 1443.91 1457.72 28.29 o 10 10 0 2381.78 2441.19 58.06 o 12 10 0 106.38 102.54 9.34 o 14 10 0 56.98 49.37 9.44 o 16 10 0 60.82 41.76 9.60 o 18 10 0 287.68 278.12 48.61 o 20 10 0 229.77 228.57 41.24 o 22 10 0 758.39 757.48 41.54 o 24 10 0 567.50 453.92 91.31 o 1 11 0 89.22 91.62 9.67 o 3 11 0 1799.68 1717.70 26.31 o 5 11 0 7.17 8.84 3.07 o 7 11 0 670.79 720.75 23.36 o 9 11 0 319.91 324.23 12.77 o 11 11 0 264.39 229.76 15.61 o 13 11 0 109.54 86.07 8.58 o 15 11 0 60.33 49.62 12.46 o 17 11 0 0.47 16.86 12.13 o 19 11 0 10.47 11.16 9.84 o 21 11 0 17.21 23.54 8.47 o 0 12 0 745.68 733.52 17.34 o 2 12 0 833.92 748.41 27.69 o 4 12 0 200.36 210.42 15.07 o 6 12 0 27.57 26.11 6.69 o 8 12 0 329.48 311.13 21.18 o 10 12 0 297.77 288.13 29.65 o 12 12 0 194.00 197.22 13.43 o 14 12 0 156.92 138.30 15.38 o 16 12 0 45.45 35.33 10.67 o 18 12 0 5.11 7.15 8.75 o 1 13 0 310.61 261.97 20.00 o 3 13 0 3.28 4.14 2.59 o 5 13 0 8.11 8.76 7.15 o 7 13 0 1.44 10.21 4.95 o 9 13 0 217.58 214.47 8.39 o 11 13 0 54.81 50.34 11.24 o 13 13 0 118.61 118.24 27.79 o 15 13 0 125.16 129.51 22.35 o 17 13 0 139.10 108.42 22.54 o 0 14 0 847.28 833.59 39.37 o 2 14 0 1297.30 1296.06 44.36 o 4 14 0 1493.31 1611.64 49.02 o 6 14 0 1181.59 1201.87 41.22 o 8 14 0 1473.50 1666.83 73.50 o 10 14 0 901.32 913.97 44.62 o 12 14 0 1154.22 1145.62 55.31 o 14 14 0 1629.86 1742.53 67.96 o 1 15 0 120.45 80.72 14.67 o 3 15 0 235.61 182.45 26.45 o 5 15 0 7.00 15.19 9.52 o 7 15 0 26.23 41.91 10.61 o -33 1 1 1421.95 1461.82 55.79 o -31 1 1 1560.00 1478.26 51.51 o -29 1 1 1734.10 1782.54 36.48 o -27 1 1 388.85 490.23 63.52 o -25 1 1 2602.40 2606.06 36.26 o -23 1 1 2444.91 2354.15 32.24 o -21 1 1 7260.65 7468.85 71.03 o -19 1 1 1502.44 1368.79 16.23 o -17 1 1 6064.32 5920.01 54.13 o -15 1 1 9719.39 9506.38 60.26 o -13 1 1 2309.61 2003.22 19.25 o -11 1 1 167.76 81.47 3.50 o -9 1 1 2499.75 2414.31 23.25 o -7 1 1 458.28 527.99 5.82 o -5 1 1 2568.00 2294.94 15.92 o -3 1 1 1000.05 817.05 7.94 o 1 1 1 33915.34 32878.17 101.22 o 3 1 1 1317.25 1180.59 8.19 o 5 1 1 1613.21 1350.32 14.65 o 7 1 1 3186.68 2702.83 11.24 o 9 1 1 368.66 229.22 5.95 o 11 1 1 18601.93 19153.13 141.72 o 13 1 1 5370.68 5448.00 43.45 o 15 1 1 311.82 252.87 6.99 o 17 1 1 930.96 842.22 15.36 o 19 1 1 1731.26 1638.75 17.18 o 21 1 1 684.79 644.74 13.21 o 23 1 1 84.92 85.26 8.47 o 25 1 1 894.58 849.21 24.22 o 27 1 1 2023.27 1911.46 46.25 o 29 1 1 244.74 265.96 26.98 o 31 1 1 773.10 798.05 34.88 o -32 2 1 2.45 8.61 6.52 o -30 2 1 752.86 677.12 65.58 o -28 2 1 211.08 183.33 28.72 o -26 2 1 407.49 401.96 15.62 o -24 2 1 9.46 17.37 4.71 o -22 2 1 4054.42 3935.38 51.15 o -20 2 1 2491.17 2513.61 34.21 o -18 2 1 8194.52 8211.16 64.94 o -16 2 1 8604.55 9192.27 80.55 o -14 2 1 6713.71 6802.78 44.04 o -12 2 1 51.15 151.44 10.24 o -10 2 1 7095.09 7169.66 25.21 o -8 2 1 9950.86 10217.23 71.74 o -6 2 1 7005.42 7146.26 36.27 o -4 2 1 39852.26 39733.41 662.49 o -2 2 1 7480.80 7881.88 23.81 o 0 2 1 35632.81 33934.64 361.98 o 2 2 1 13122.84 13663.00 31.81 o 4 2 1 5177.67 5621.14 15.59 o 6 2 1 6711.53 6887.81 18.52 o 8 2 1 11446.74 11311.61 40.87 o 10 2 1 13218.52 14287.75 106.26 o 12 2 1 7558.73 7571.22 58.39 o 14 2 1 6044.33 6182.96 39.12 o 16 2 1 610.91 517.21 8.25 o 18 2 1 1013.14 925.54 22.84 o 20 2 1 14.44 17.62 2.73 o 22 2 1 3744.73 3846.06 48.28 o 24 2 1 10.79 5.63 2.38 o 26 2 1 141.16 116.92 10.98 o 28 2 1 102.80 74.77 7.97 o 30 2 1 41.15 26.04 11.70 o 32 2 1 69.09 58.20 12.38 o -31 3 1 903.26 707.13 94.83 o -29 3 1 1067.71 941.91 31.94 o -27 3 1 511.92 515.13 34.68 o -25 3 1 274.28 232.64 16.84 o -23 3 1 8323.92 8606.67 113.31 o -21 3 1 3094.96 3105.05 62.96 o -19 3 1 1345.13 1290.10 20.80 o -17 3 1 2561.44 2426.73 24.10 o -15 3 1 9995.95 10030.80 103.50 o -13 3 1 8923.23 8825.89 55.09 o -11 3 1 9158.73 8927.61 69.26 o -9 3 1 9287.07 8648.72 43.38 o -7 3 1 10769.13 9931.78 66.32 o -5 3 1 34396.77 33887.00 412.41 o -3 3 1 58081.45 53158.01 225.10 o -1 3 1 311.37 269.71 20.19 o 1 3 1 4721.25 4460.87 15.13 o 3 3 1 26012.00 26568.51 109.35 o 5 3 1 13289.75 12261.27 28.89 o 7 3 1 19146.50 18658.01 69.69 o 9 3 1 19129.74 18478.14 135.97 o 11 3 1 6719.84 6062.13 53.02 o 13 3 1 10907.09 10808.16 63.73 o 15 3 1 8026.49 8300.71 71.63 o 17 3 1 10081.79 10254.76 82.20 o 19 3 1 12384.70 12578.09 150.15 o 21 3 1 12292.70 12352.35 242.39 o 23 3 1 279.33 309.99 14.52 o 25 3 1 3807.46 3969.50 51.96 o 27 3 1 2910.73 2700.26 95.87 o 29 3 1 3423.79 3606.67 176.52 o 31 3 1 1665.02 1570.79 59.55 o -30 4 1 85.95 51.19 15.83 o -28 4 1 348.49 322.39 16.46 o -26 4 1 808.05 760.91 52.55 o -24 4 1 304.93 264.82 30.81 o -22 4 1 6.31 8.95 7.26 o -20 4 1 486.18 450.52 18.53 o -18 4 1 158.83 162.56 8.28 o -16 4 1 763.91 727.61 13.80 o -14 4 1 8.10 10.26 2.11 o -12 4 1 972.91 996.75 12.83 o -10 4 1 303.33 340.97 12.29 o -8 4 1 2.48 25.12 3.17 o -6 4 1 353.11 351.59 12.76 o -4 4 1 393.34 427.14 5.40 o -2 4 1 275.36 277.77 5.00 o 0 4 1 7435.80 7843.89 45.03 o 2 4 1 1555.92 1676.03 14.91 o 4 4 1 109.00 108.05 6.11 o 6 4 1 2.45 8.68 5.26 o 8 4 1 395.34 428.30 11.51 o 10 4 1 1388.67 1604.26 24.92 o 12 4 1 223.47 163.45 22.59 o 14 4 1 21.52 20.04 1.75 o 16 4 1 571.07 497.22 12.91 o 18 4 1 94.40 94.29 6.15 o 20 4 1 748.71 725.14 14.53 o 22 4 1 863.88 735.06 15.45 o 24 4 1 772.92 748.64 29.62 o 26 4 1 0.15 8.93 10.41 o 28 4 1 23.77 33.06 10.23 o 30 4 1 11.52 16.92 6.73 o -31 5 1 258.61 282.88 23.62 o -29 5 1 607.48 637.80 42.07 o -27 5 1 552.50 588.25 30.51 o -25 5 1 2999.06 3108.09 190.32 o -23 5 1 1788.27 1939.43 26.23 o -21 5 1 42.45 50.87 4.42 o -19 5 1 571.56 615.94 11.34 o -17 5 1 5623.07 5626.53 97.51 o -15 5 1 5285.65 5264.24 43.52 o -13 5 1 4774.81 4589.69 48.31 o -11 5 1 16427.50 16898.16 157.76 o -9 5 1 5419.63 5021.62 39.36 o -7 5 1 23228.99 23289.19 200.72 o -5 5 1 4473.95 3881.52 59.13 o -3 5 1 14517.32 13805.15 59.50 o -1 5 1 14963.41 14916.21 77.48 o 1 5 1 14409.49 14384.13 46.82 o 3 5 1 81.86 41.30 3.23 o 5 5 1 3431.19 3120.30 38.70 o 7 5 1 11650.16 11829.27 128.82 o 9 5 1 19747.68 21229.77 317.04 o 11 5 1 1172.26 895.63 30.45 o 13 5 1 5842.54 5507.91 73.55 o 15 5 1 2743.31 2770.35 77.39 o 17 5 1 7516.65 7153.72 451.57 o 19 5 1 13602.06 15451.35 941.23 o 21 5 1 2208.02 2319.33 65.27 o 23 5 1 2852.55 2786.60 69.26 o 25 5 1 2480.14 2621.35 111.05 o 27 5 1 1651.45 1808.24 78.24 o 29 5 1 1311.55 1258.94 51.16 o -30 6 1 437.69 317.42 75.29 o -28 6 1 748.68 776.98 47.59 o -26 6 1 321.66 306.21 19.92 o -24 6 1 363.16 347.59 42.19 o -22 6 1 11.99 15.99 2.29 o -20 6 1 2755.91 2851.28 40.84 o -18 6 1 3169.93 3261.20 54.52 o -16 6 1 1707.98 1591.98 22.71 o -14 6 1 7509.81 7799.55 92.79 o -12 6 1 556.97 387.06 6.99 o -10 6 1 2991.04 3010.74 29.32 o -8 6 1 7129.20 7932.21 79.69 o -6 6 1 4460.13 4493.67 59.17 o -4 6 1 2738.86 3355.98 29.47 o -2 6 1 4251.75 4200.89 35.32 o 0 6 1 3594.64 3801.29 31.68 o 2 6 1 6300.48 6715.18 71.62 o 4 6 1 3.12 16.47 5.15 o 6 6 1 10946.65 12021.54 70.31 o 8 6 1 1676.94 1850.26 29.45 o 10 6 1 2671.67 2710.45 40.67 o 12 6 1 232.23 183.65 19.74 o 14 6 1 487.19 478.16 27.67 o 16 6 1 3532.70 3565.29 74.38 o 18 6 1 3355.35 3410.69 92.60 o 20 6 1 0.04 16.01 10.51 o 22 6 1 120.02 127.18 26.65 o 24 6 1 156.46 150.14 37.79 o 26 6 1 14.26 44.86 17.35 o 28 6 1 178.49 191.17 27.21 o 30 6 1 17.58 32.58 11.91 o -29 7 1 570.60 595.12 36.78 o -27 7 1 1214.15 1339.16 62.20 o -25 7 1 918.50 928.38 71.69 o -23 7 1 1953.72 2009.49 95.99 o -21 7 1 2382.25 2488.77 114.88 o -19 7 1 1184.54 1268.82 61.13 o -17 7 1 85.13 75.96 5.25 o -15 7 1 1707.36 1677.00 22.61 o -13 7 1 7241.95 7566.60 113.72 o -11 7 1 3059.97 3009.02 36.18 o -9 7 1 3291.62 3259.34 39.51 o -7 7 1 678.46 649.60 21.79 o -5 7 1 4006.33 3848.65 40.44 o -3 7 1 607.02 476.08 10.67 o -1 7 1 2298.65 2167.03 19.08 o 1 7 1 122.18 178.65 9.79 o 3 7 1 4071.78 4064.41 28.46 o 5 7 1 1799.69 1880.18 19.26 o 7 7 1 1300.59 1303.23 14.36 o 9 7 1 351.05 351.47 33.28 o 11 7 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