#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203692.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_2203692_Fobs loop_ _publ_author_name 'Zhang, Jian' 'Kang, Yao' 'Wen, Yi-Hang' 'Li, Zhao-Ji' 'Qin, Ye-Yan' 'Yao, Yuan-Gen' _publ_section_title ; Dichlorobis[2-(chloromethyl)pyridine]copper(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m599 _journal_page_last m600 _journal_volume 60 _journal_year 2004 _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 117.311 _cell_angle_gamma 90.000 _cell_length_a 15.2920 _cell_length_b 7.7844 _cell_length_c 14.3063 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file ya6203Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.11 _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 37783.35 41951.84 1052.19 o 4 0 0 17388.33 18980.34 479.08 o 6 0 0 11401.60 11680.50 298.14 o 8 0 0 40320.46 47568.13 1199.69 o 10 0 0 22877.67 24851.62 632.64 o 12 0 0 7289.72 7852.05 208.51 o 14 0 0 82.27 79.65 12.38 o 16 0 0 2086.53 1890.46 59.86 o 1 1 0 395.15 395.84 50.66 o 3 1 0 361.19 384.43 14.38 o 5 1 0 1833.93 2011.40 65.69 o 7 1 0 3227.31 3410.67 65.13 o 9 1 0 477.35 461.97 12.41 o 11 1 0 367.51 350.88 27.67 o 13 1 0 664.49 633.87 46.11 o 15 1 0 1308.32 1333.90 46.06 o 0 2 0 601.41 469.76 13.60 o 2 2 0 10423.88 10851.39 418.48 o 4 2 0 525.67 555.90 12.80 o 6 2 0 1093.21 1447.06 29.26 o 8 2 0 33.76 27.54 6.25 o 10 2 0 103.33 109.30 10.75 o 12 2 0 158.29 160.34 12.76 o 14 2 0 10.47 12.63 11.63 o 1 3 0 179.58 139.46 3.43 o 3 3 0 684.77 613.36 15.20 o 5 3 0 209.46 226.29 5.06 o 7 3 0 963.02 1085.40 22.86 o 9 3 0 244.65 232.37 13.51 o 11 3 0 1169.74 1211.77 41.93 o 13 3 0 76.02 44.14 14.50 o 15 3 0 49.86 61.51 17.38 o 0 4 0 9644.55 10175.24 258.92 o 2 4 0 14163.62 14220.71 246.28 o 4 4 0 34192.79 34123.46 609.83 o 6 4 0 17881.19 17209.47 310.93 o 8 4 0 3952.33 4240.04 118.13 o 10 4 0 2669.54 2773.94 82.67 o 12 4 0 3641.83 4010.53 116.10 o 14 4 0 3004.49 3335.03 100.63 o 1 5 0 160.36 117.07 5.31 o 3 5 0 2090.20 2263.27 45.34 o 5 5 0 12.33 11.45 6.31 o 7 5 0 1048.79 1029.36 35.27 o 9 5 0 531.32 492.94 22.67 o 11 5 0 1519.45 1320.68 46.23 o 13 5 0 201.78 136.46 16.26 o 0 6 0 1349.77 1440.69 44.12 o 2 6 0 66.03 62.93 12.07 o 4 6 0 64.20 58.89 7.44 o 6 6 0 58.29 64.77 18.25 o 8 6 0 81.23 82.77 12.25 o 10 6 0 299.29 222.46 19.02 o 12 6 0 107.61 61.52 15.88 o 1 7 0 2.07 14.09 5.96 o 3 7 0 333.28 348.92 17.15 o 5 7 0 169.18 138.97 8.83 o 7 7 0 215.62 209.26 41.59 o 9 7 0 93.36 46.26 13.25 o 0 8 0 2391.09 2593.86 76.71 o 2 8 0 1785.25 1892.74 41.20 o 4 8 0 1685.70 1680.57 53.15 o 1 9 0 131.32 129.95 36.08 o 3 9 0 13.57 10.03 10.50 o -15 1 1 196.71 167.11 16.76 o -13 1 1 61.43 61.41 12.88 o -11 1 1 12578.38 14024.53 256.10 o -9 1 1 3730.21 3981.11 76.09 o -7 1 1 1723.16 1611.54 32.56 o -5 1 1 64.42 45.60 12.76 o -3 1 1 8490.57 8391.58 152.23 o -1 1 1 25486.46 21798.15 557.95 o 1 1 1 29988.04 27514.36 398.47 o 3 1 1 303.38 411.92 9.41 o 5 1 1 4702.55 5227.13 96.34 o 7 1 1 7031.45 7698.65 141.50 o 9 1 1 3356.83 3835.81 74.18 o 11 1 1 1477.61 1532.17 33.52 o 13 1 1 244.83 234.82 25.96 o 15 1 1 1324.06 1260.29 44.80 o -16 2 1 3.57 0.00 15.25 o -14 2 1 343.37 300.59 18.15 o -12 2 1 96.16 80.42 10.88 o -10 2 1 384.11 404.54 29.92 o -8 2 1 1039.18 987.08 29.97 o -6 2 1 3655.08 4017.71 84.43 o -4 2 1 5986.39 5935.54 88.00 o -2 2 1 388.47 449.10 9.09 o 0 2 1 31011.68 30545.25 542.00 o 2 2 1 979.80 1106.35 38.11 o 4 2 1 9915.25 11425.30 205.37 o 6 2 1 787.79 845.99 41.88 o 8 2 1 2798.61 3190.05 68.19 o 10 2 1 1614.46 1598.69 60.38 o 12 2 1 3.37 -6.88 6.88 o 14 2 1 1185.08 1175.88 42.53 o -15 3 1 4341.38 4974.27 142.68 o -13 3 1 801.35 809.28 31.83 o -11 3 1 1179.47 1322.96 44.45 o -9 3 1 3226.08 3647.54 103.17 o -7 3 1 19779.67 19622.19 352.03 o -5 3 1 15649.86 15031.74 220.12 o -3 3 1 7034.35 6819.89 117.18 o -1 3 1 8022.56 7863.26 115.88 o 1 3 1 15815.21 14865.56 216.90 o 3 3 1 21635.93 19709.11 352.89 o 5 3 1 9111.94 9273.56 167.64 o 7 3 1 1046.66 1086.18 30.78 o 9 3 1 3184.16 3575.79 101.66 o 11 3 1 7766.75 8509.54 227.98 o 13 3 1 512.66 559.66 25.42 o -14 4 1 68.11 79.39 17.63 o -12 4 1 68.43 70.52 11.75 o -10 4 1 143.77 127.57 12.13 o -8 4 1 116.28 95.17 9.50 o -6 4 1 332.45 333.74 10.07 o -4 4 1 2722.79 2745.99 42.39 o -2 4 1 45.68 43.53 3.74 o 0 4 1 851.73 852.15 22.99 o 2 4 1 350.67 303.35 9.52 o 4 4 1 0.29 -2.36 6.56 o 6 4 1 6.96 0.88 6.63 o 8 4 1 0.22 10.38 7.50 o 10 4 1 811.72 673.93 27.20 o 12 4 1 112.91 121.42 15.76 o 14 4 1 44.22 13.38 14.63 o -13 5 1 46.43 17.13 14.38 o -11 5 1 294.88 228.98 16.89 o -9 5 1 58.54 39.26 9.88 o -7 5 1 774.68 762.90 19.27 o -5 5 1 1675.58 1636.70 34.94 o -3 5 1 9.45 22.37 19.44 o -1 5 1 333.53 311.40 18.09 o 1 5 1 1541.32 1581.33 56.36 o 3 5 1 1442.58 1451.61 30.69 o 5 5 1 407.83 354.83 10.85 o 7 5 1 476.41 491.28 21.66 o 9 5 1 106.44 84.16 12.63 o 11 5 1 1039.87 976.06 38.12 o 13 5 1 144.26 99.42 16.38 o -12 6 1 1.02 12.00 14.88 o -10 6 1 39.68 27.88 12.38 o -8 6 1 544.53 473.02 38.64 o -6 6 1 4.19 8.70 16.81 o -4 6 1 985.16 1011.26 40.34 o -2 6 1 72.02 80.78 8.63 o 0 6 1 279.10 236.85 27.22 o 2 6 1 4.51 0.49 4.33 o 4 6 1 343.11 267.99 10.01 o 6 6 1 1187.22 1071.75 33.83 o 8 6 1 28.82 31.00 12.63 o 10 6 1 76.48 40.76 14.50 o -11 7 1 2700.27 2804.91 86.41 o -9 7 1 2047.42 2202.32 68.68 o -7 7 1 1255.16 1248.02 44.12 o -5 7 1 2750.55 3029.17 87.31 o -3 7 1 4880.88 5325.08 144.44 o -1 7 1 5724.62 6384.25 121.16 o 1 7 1 2702.91 2937.91 103.62 o 3 7 1 1773.86 1953.16 57.98 o 5 7 1 2973.19 3323.62 330.74 o 7 7 1 3278.34 3575.73 103.43 o 9 7 1 755.66 718.99 30.32 o -6 8 1 45.42 56.38 14.25 o -4 8 1 61.43 62.26 12.00 o -2 8 1 10.77 27.47 32.50 o 0 8 1 57.59 42.32 11.69 o 2 8 1 40.08 32.68 9.69 o -3 9 1 110.47 50.76 20.76 o -1 9 1 6.62 -4.49 8.50 o 1 9 1 79.07 72.39 10.03 o 3 9 1 9.29 17.38 11.13 o -16 0 2 2011.57 2005.99 62.88 o -14 0 2 3176.34 3363.17 97.16 o -12 0 2 12125.79 13104.71 339.73 o -10 0 2 14020.84 14950.49 383.76 o -8 0 2 6231.75 6598.02 172.11 o -6 0 2 23610.16 23130.57 584.29 o -4 0 2 73501.04 70288.48 1763.20 o -2 0 2 1758.67 1886.99 49.23 o 0 0 2 28901.21 27156.25 681.94 o 2 0 2 10507.93 11809.86 298.88 o 4 0 2 45633.94 48772.11 1226.37 o 6 0 2 8077.71 8592.23 221.89 o 8 0 2 1339.77 1317.14 40.38 o 10 0 2 103.06 84.66 9.50 o 12 0 2 2531.55 2641.42 76.65 o 14 0 2 2099.50 2157.50 65.92 o -15 1 2 554.74 519.10 16.14 o -13 1 2 99.94 105.63 12.50 o -11 1 2 2591.24 2705.88 54.49 o -9 1 2 113.46 102.41 8.19 o -7 1 2 6168.83 6393.07 117.50 o -5 1 2 5220.45 5101.26 93.28 o -3 1 2 58.90 95.64 6.00 o -1 1 2 4900.34 4688.62 125.44 o 1 1 2 92.49 166.69 16.52 o 3 1 2 25966.01 28526.05 508.00 o 5 1 2 5529.60 6753.78 123.75 o 7 1 2 251.40 281.65 8.66 o 9 1 2 493.78 445.41 27.56 o 11 1 2 2130.81 2139.27 61.85 o 13 1 2 914.43 919.18 34.60 o 15 1 2 92.00 59.39 16.38 o -16 2 2 201.14 138.34 15.63 o -14 2 2 6.26 3.63 9.25 o -12 2 2 58.14 53.15 11.82 o -10 2 2 579.68 554.17 14.41 o -8 2 2 1649.76 1773.53 35.75 o -6 2 2 697.49 615.94 28.07 o -4 2 2 26.48 21.58 2.73 o -2 2 2 15.89 65.39 5.86 o 0 2 2 29816.03 28059.16 498.46 o 2 2 2 62.06 45.75 2.78 o 4 2 2 4056.61 4365.49 80.61 o 6 2 2 877.20 891.27 35.16 o 8 2 2 2536.55 2690.03 66.93 o 10 2 2 3328.11 3644.90 103.66 o 12 2 2 2060.54 2070.51 64.81 o 14 2 2 129.30 99.17 15.38 o -15 3 2 333.58 271.40 17.89 o -13 3 2 4.77 43.50 13.25 o -11 3 2 689.96 628.92 26.07 o -9 3 2 641.52 677.17 48.39 o -7 3 2 1708.86 1942.01 56.69 o -5 3 2 301.83 270.90 7.07 o -3 3 2 5785.33 5737.32 85.50 o -1 3 2 6769.52 6722.67 111.08 o 1 3 2 1787.23 1855.69 90.51 o 3 3 2 341.01 370.57 22.67 o 5 3 2 650.11 581.09 13.36 o 7 3 2 4713.23 5216.30 141.90 o 9 3 2 1383.99 1392.51 45.62 o 11 3 2 133.64 140.94 13.38 o 13 3 2 20.78 36.75 15.50 o -14 4 2 1316.78 1162.05 42.80 o -12 4 2 1790.13 1832.44 59.36 o -10 4 2 7221.28 8131.89 218.14 o -8 4 2 12636.44 12874.92 334.12 o -6 4 2 7829.55 7222.42 108.06 o -4 4 2 4625.37 4484.12 136.97 o -2 4 2 7771.66 7505.85 113.51 o 0 4 2 31766.53 31272.01 556.62 o 2 4 2 6867.39 6329.29 116.45 o 4 4 2 2251.77 2244.19 44.50 o 6 4 2 777.61 667.37 24.83 o 8 4 2 4328.16 4760.87 131.88 o 10 4 2 4022.23 4124.99 117.96 o 12 4 2 556.63 511.01 24.79 o -13 5 2 0.28 22.50 13.75 o -11 5 2 424.04 394.19 20.40 o -9 5 2 41.45 31.51 10.00 o -7 5 2 24.27 22.98 5.84 o -5 5 2 62.70 60.36 23.07 o -3 5 2 163.90 125.71 9.88 o -1 5 2 4400.89 4439.10 67.85 o 1 5 2 353.21 327.54 9.47 o 3 5 2 33.14 28.56 12.13 o 5 5 2 490.51 467.39 21.92 o 7 5 2 1120.12 1095.52 38.16 o 9 5 2 537.58 565.40 25.30 o 11 5 2 27.26 18.50 12.25 o -12 6 2 226.05 196.76 20.01 o -10 6 2 272.58 224.08 17.02 o -8 6 2 23.63 13.33 6.84 o -6 6 2 424.45 437.98 13.41 o -4 6 2 2190.73 2389.79 73.70 o -2 6 2 130.01 131.82 10.88 o 0 6 2 325.59 309.04 9.99 o 2 6 2 697.58 700.58 17.28 o 4 6 2 2444.98 2612.03 52.74 o 6 6 2 1401.42 1512.27 49.37 o 8 6 2 545.74 491.25 22.92 o 10 6 2 103.42 98.16 15.76 o -11 7 2 28.71 35.25 17.88 o -9 7 2 0.02 -10.50 10.50 o -7 7 2 9.67 7.38 7.29 o -5 7 2 3.46 11.00 9.38 o -3 7 2 98.71 93.16 10.13 o -1 7 2 60.79 66.03 8.13 o 1 7 2 941.56 1017.36 24.68 o 3 7 2 0.77 39.25 10.38 o 5 7 2 42.65 36.38 10.25 o 7 7 2 217.89 135.47 14.89 o 9 7 2 65.99 55.39 15.63 o -8 8 2 462.72 511.95 23.28 o -6 8 2 1177.84 1392.50 46.17 o -4 8 2 2541.13 2911.05 85.68 o -2 8 2 1329.21 1384.28 31.59 o 0 8 2 506.54 496.99 31.43 o 2 8 2 240.42 211.04 15.26 o -3 9 2 34.37 41.72 10.11 o -1 9 2 0.84 3.53 15.56 o 1 9 2 1.89 8.75 11.38 o -17 1 3 583.04 586.25 27.30 o -15 1 3 4022.88 4298.83 85.73 o -13 1 3 20.01 14.69 8.06 o -11 1 3 2729.89 2784.01 55.53 o -9 1 3 1573.76 1546.87 46.44 o -7 1 3 25672.51 26531.04 474.14 o -5 1 3 10443.12 9476.11 170.91 o -3 1 3 2705.15 2435.32 41.81 o -1 1 3 337.85 401.27 7.20 o 1 1 3 29206.94 27958.47 815.82 o 3 1 3 18221.96 19021.27 406.27 o 5 1 3 10354.54 11206.86 202.95 o 7 1 3 32.48 58.88 6.44 o 9 1 3 1403.74 1483.13 32.30 o 11 1 3 4118.09 4224.21 82.69 o 13 1 3 1319.16 1321.47 44.56 o -16 2 3 265.07 330.90 20.14 o -14 2 3 9.54 13.13 10.50 o -12 2 3 2561.63 2432.43 102.75 o -10 2 3 395.76 416.34 11.50 o -8 2 3 1945.54 1994.56 39.80 o -6 2 3 790.28 792.06 17.20 o -4 2 3 11635.50 10908.13 189.93 o -2 2 3 152.83 97.12 2.83 o 0 2 3 280.11 271.28 6.47 o 2 2 3 550.71 490.74 18.70 o 4 2 3 1667.48 1641.71 36.61 o 6 2 3 1769.20 1842.61 37.24 o 8 2 3 71.70 71.70 7.94 o 10 2 3 1037.56 971.00 35.51 o 12 2 3 203.79 219.90 15.39 o 14 2 3 452.33 406.79 22.91 o -15 3 3 503.80 469.24 24.79 o -13 3 3 1112.41 1159.81 40.91 o -11 3 3 11342.47 12066.82 315.76 o -9 3 3 4578.81 4357.68 82.62 o -7 3 3 3142.23 2955.56 56.59 o -5 3 3 933.57 777.44 17.75 o -3 3 3 7501.85 7022.43 104.41 o -1 3 3 32577.46 31564.92 459.08 o 1 3 3 12454.83 11999.22 176.50 o 3 3 3 359.49 395.68 17.04 o 5 3 3 2212.70 2103.88 41.03 o 7 3 3 5787.82 6211.03 167.31 o 9 3 3 2641.15 2799.94 83.05 o 11 3 3 905.37 886.37 33.47 o 13 3 3 6.73 14.38 13.25 o -14 4 3 20.76 81.01 16.63 o -12 4 3 316.62 362.28 20.52 o -10 4 3 84.23 69.77 10.75 o -8 4 3 0.59 16.50 6.25 o -6 4 3 2116.72 2085.03 33.72 o -4 4 3 969.61 812.12 31.43 o -2 4 3 384.25 293.40 6.64 o 0 4 3 15.12 11.54 11.66 o 2 4 3 2545.42 2591.68 50.09 o 4 4 3 1589.87 1597.14 111.00 o 6 4 3 878.45 845.18 29.98 o 8 4 3 1.52 -6.88 6.88 o 10 4 3 17.84 17.13 12.13 o 12 4 3 54.20 11.50 13.75 o -13 5 3 82.08 77.77 12.75 o -11 5 3 1209.95 1328.43 46.06 o -9 5 3 1076.04 1120.98 38.40 o -7 5 3 407.22 359.08 11.33 o -5 5 3 1434.76 1475.36 56.54 o -3 5 3 2574.13 2322.62 48.95 o -1 5 3 3423.73 3308.81 58.60 o 1 5 3 1415.80 1450.43 41.58 o 3 5 3 1507.29 1578.82 51.33 o 5 5 3 1844.94 1860.69 57.03 o 7 5 3 2354.04 2640.01 79.16 o 9 5 3 943.57 1033.79 39.12 o 11 5 3 720.93 723.81 31.69 o -12 6 3 29.18 7.63 13.63 o -10 6 3 780.22 791.27 31.20 o -8 6 3 617.98 602.78 17.30 o -6 6 3 147.56 100.39 7.25 o -4 6 3 56.74 45.93 12.63 o -2 6 3 499.68 518.18 21.17 o 0 6 3 2512.10 2606.01 43.93 o 2 6 3 1464.65 1470.38 33.63 o 4 6 3 35.65 42.63 10.63 o 6 6 3 77.86 73.15 12.25 o 8 6 3 947.66 907.71 34.35 o 10 6 3 558.56 496.69 25.29 o -11 7 3 551.45 556.41 28.80 o -9 7 3 771.82 807.04 51.50 o -7 7 3 2882.76 3454.78 99.43 o -5 7 3 4301.85 5021.14 138.63 o -3 7 3 1481.79 1490.62 47.25 o -1 7 3 331.22 354.20 28.78 o 1 7 3 975.61 1071.03 25.28 o 3 7 3 2818.33 2929.43 84.92 o 5 7 3 1401.89 1426.51 47.71 o 7 7 3 244.66 208.28 16.89 o -8 8 3 530.30 526.70 24.54 o -6 8 3 421.36 342.95 20.15 o -4 8 3 201.65 257.54 16.76 o -2 8 3 358.26 330.00 12.19 o 0 8 3 494.10 491.53 22.79 o 2 8 3 167.65 157.21 14.63 o -3 9 3 351.11 282.98 48.55 o -1 9 3 331.67 348.34 21.15 o 1 9 3 197.89 171.23 17.01 o -16 0 4 6285.67 7118.07 193.44 o -14 0 4 2849.71 2812.38 82.19 o -12 0 4 14.79 40.38 7.38 o -10 0 4 10762.81 11053.37 285.87 o -8 0 4 32313.18 33678.56 850.79 o -6 0 4 32827.81 30384.62 766.41 o -4 0 4 362.76 403.44 13.67 o -2 0 4 402.09 350.69 11.93 o 0 0 4 23302.73 22326.24 433.71 o 2 0 4 15107.26 15367.30 389.84 o 4 0 4 3652.48 4026.36 106.91 o 6 0 4 307.37 331.50 13.65 o 8 0 4 272.96 269.43 13.27 o 10 0 4 4302.86 4359.54 119.79 o 12 0 4 387.72 328.91 17.52 o -17 1 4 430.88 406.40 22.90 o -15 1 4 52.70 35.26 9.19 o -13 1 4 2034.48 1945.91 82.62 o -11 1 4 3909.02 4040.68 174.47 o -9 1 4 6047.06 6171.33 141.87 o -7 1 4 4887.68 5198.19 96.47 o -5 1 4 5837.20 6085.07 152.57 o -3 1 4 17277.75 16465.07 241.63 o -1 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