#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:21:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181161 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224087.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_2224087_Fobs loop_ _publ_author_name 'Liu, Yu-Fen' 'Rong, Da-Fu' 'Xia, Hai-Tao' 'Wang, Da-Qi' _publ_section_title ; Di-\m-chlorido-bis[chlorido(N,N'-dibenzylpropane-1,2-diamine-\k^2^N,N')copper(II)] ; _journal_coeditor_code XU2644 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1492 _journal_volume 65 _journal_year 2009 _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 114.317 _cell_angle_gamma 90.000 _cell_length_a 21.0697 _cell_length_b 13.7377 _cell_length_c 13.2449 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file xu2644Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080509d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.64 _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 68399.64 69312.54 810.93 o 4 0 0 2403.52 2736.41 140.91 o 6 0 0 90918.27 97394.81 745.81 o 8 0 0 14388.00 14969.07 226.61 o 10 0 0 58051.30 59554.68 733.35 o 12 0 0 203.14 42.59 83.30 o 14 0 0 155.52 -56.56 115.38 o 16 0 0 2834.72 2800.18 278.92 o 18 0 0 2493.72 2392.83 266.12 o 20 0 0 1747.46 1739.59 360.32 o 22 0 0 650.52 353.50 257.38 o 1 1 0 5052.92 5240.35 61.65 o 3 1 0 7827.40 7910.69 92.34 o 5 1 0 5759.95 6206.87 106.83 o 7 1 0 40925.22 43917.93 292.61 o 9 1 0 98.47 43.19 49.66 o 11 1 0 21499.83 22240.69 278.49 o 13 1 0 675.34 689.26 97.69 o 15 1 0 4.87 -13.28 87.14 o 17 1 0 1181.61 824.19 139.85 o 19 1 0 2144.81 2077.02 189.63 o 21 1 0 1860.24 1253.88 561.49 o 0 2 0 8287.43 8438.79 228.05 o 2 2 0 21512.78 22121.69 207.11 o 4 2 0 1200.32 1445.11 104.18 o 6 2 0 5192.46 5156.66 108.02 o 8 2 0 6290.62 6119.15 130.35 o 10 2 0 12435.98 12508.01 198.49 o 12 2 0 1424.83 1817.45 159.54 o 14 2 0 3066.74 3154.11 158.22 o 16 2 0 579.53 409.26 127.09 o 18 2 0 65.42 161.56 111.42 o 20 2 0 2164.08 2248.11 636.26 o 22 2 0 231.81 220.56 160.88 o 1 3 0 8042.42 8359.33 101.80 o 3 3 0 107221.48 109602.82 974.79 o 5 3 0 45585.46 47015.85 332.81 o 7 3 0 15406.11 15662.83 196.86 o 9 3 0 911.81 1159.46 93.49 o 11 3 0 761.73 828.73 92.60 o 13 3 0 1500.96 1474.27 123.68 o 15 3 0 1483.20 1997.37 254.41 o 17 3 0 2.43 63.39 106.88 o 19 3 0 832.40 947.92 203.95 o 21 3 0 2122.89 2429.53 537.60 o 0 4 0 50740.12 51095.14 529.90 o 2 4 0 11141.72 12176.41 150.72 o 4 4 0 45941.63 48192.82 290.33 o 6 4 0 38.05 26.09 46.59 o 8 4 0 3403.28 3628.81 114.03 o 10 4 0 1277.08 1238.43 104.36 o 12 4 0 900.79 1196.63 115.17 o 14 4 0 942.90 1073.00 124.34 o 16 4 0 1099.40 1346.23 160.76 o 18 4 0 235.01 142.86 134.52 o 20 4 0 708.56 718.49 169.85 o 22 4 0 19.16 0.95 144.17 o 1 5 0 19000.88 20226.06 187.60 o 3 5 0 7597.52 7264.66 94.92 o 5 5 0 15591.90 15578.92 160.04 o 7 5 0 2781.39 2673.37 98.92 o 9 5 0 2522.61 2674.05 108.67 o 11 5 0 2153.57 2456.82 231.29 o 13 5 0 3957.37 4005.27 153.60 o 15 5 0 3803.03 4326.37 169.83 o 17 5 0 686.97 810.83 132.48 o 19 5 0 87.18 163.26 180.59 o 21 5 0 133.40 174.81 169.12 o 0 6 0 29780.62 30915.33 455.59 o 2 6 0 39778.61 40647.68 675.85 o 4 6 0 11195.54 11004.23 129.45 o 6 6 0 3319.93 3157.77 99.82 o 8 6 0 18836.74 19037.74 247.86 o 10 6 0 3995.06 3740.44 133.63 o 12 6 0 116.20 60.88 81.03 o 14 6 0 699.54 776.26 118.77 o 16 6 0 1118.46 1784.74 162.19 o 18 6 0 3728.63 4267.24 218.36 o 20 6 0 63.86 108.17 256.19 o 1 7 0 7089.21 7471.45 172.11 o 3 7 0 3935.10 3704.21 106.54 o 5 7 0 4994.43 5203.54 128.54 o 7 7 0 1143.11 1188.22 92.66 o 9 7 0 1967.95 2408.96 138.71 o 11 7 0 625.22 632.72 105.02 o 13 7 0 7.50 -85.69 95.55 o 15 7 0 758.84 827.50 146.61 o 17 7 0 92.69 153.19 158.56 o 19 7 0 300.90 345.66 206.08 o 0 8 0 1131.28 1742.34 353.03 o 2 8 0 2799.19 2986.32 154.16 o 4 8 0 2678.00 2843.42 109.29 o 6 8 0 23204.13 24252.49 350.00 o 8 8 0 6969.44 6939.85 202.37 o 10 8 0 570.31 678.87 121.00 o 12 8 0 1789.67 2007.74 179.55 o 14 8 0 0.74 -14.32 106.18 o 16 8 0 3659.51 4013.42 255.85 o 18 8 0 1820.14 2362.43 358.73 o 1 9 0 4934.78 5098.94 172.91 o 3 9 0 5114.42 5543.11 219.00 o 5 9 0 8657.75 8399.87 176.91 o 7 9 0 6234.79 6681.84 198.28 o 9 9 0 8.32 -9.10 91.74 o 11 9 0 2140.71 2882.86 210.61 o 13 9 0 2574.93 3026.16 216.48 o 15 9 0 637.17 709.50 185.25 o 17 9 0 44.54 -73.31 158.97 o 19 9 0 1.13 -163.10 236.39 o 0 10 0 3799.20 4079.61 248.13 o 2 10 0 26.72 -68.35 86.77 o 4 10 0 1605.05 2218.19 217.85 o 6 10 0 1437.59 1797.82 356.08 o 8 10 0 547.88 419.30 139.35 o 10 10 0 712.21 627.71 160.10 o 12 10 0 437.33 474.12 132.96 o 14 10 0 384.10 176.21 132.05 o 16 10 0 207.98 -39.25 159.00 o 18 10 0 61.29 218.02 185.43 o 1 11 0 1412.78 1746.21 172.80 o 3 11 0 4547.53 4912.40 197.01 o 5 11 0 1159.17 1473.41 196.76 o 7 11 0 122.19 -0.54 126.12 o 9 11 0 422.81 305.34 150.02 o 11 11 0 2997.56 2917.33 267.15 o 13 11 0 3603.48 3751.52 249.80 o 15 11 0 835.97 1001.56 279.42 o 0 12 0 1536.61 2199.29 274.24 o 2 12 0 643.77 772.03 143.77 o 4 12 0 466.89 453.15 129.55 o 6 12 0 539.25 159.87 140.53 o 8 12 0 1653.08 1356.90 262.97 o 10 12 0 2864.91 2497.32 545.28 o 12 12 0 341.22 144.51 151.91 o 14 12 0 372.14 92.21 228.78 o 1 13 0 24.95 -65.91 108.60 o 3 13 0 411.24 276.07 125.60 o 5 13 0 14.40 -184.31 122.87 o 7 13 0 27.70 -127.61 118.02 o 9 13 0 410.88 218.16 150.18 o 11 13 0 14.34 7.65 141.80 o 13 13 0 179.93 39.82 203.65 o 0 14 0 1371.62 1472.55 748.57 o 2 14 0 30.71 -138.26 116.91 o 4 14 0 340.09 233.52 157.65 o 6 14 0 839.57 489.52 163.64 o 8 14 0 1776.40 1056.63 299.85 o 10 14 0 582.19 397.71 169.28 o 1 15 0 6.15 -72.86 127.16 o 3 15 0 190.58 150.97 147.84 o 5 15 0 454.27 194.06 156.09 o 7 15 0 2.62 -176.85 130.99 o 9 15 0 166.24 113.95 150.77 o 0 16 0 457.20 367.08 218.11 o 2 16 0 100.82 -160.49 144.69 o 4 16 0 5.07 -182.45 138.40 o -23 1 1 3.13 26.48 156.05 o -21 1 1 1758.91 1303.83 428.70 o -19 1 1 462.65 530.08 154.56 o -17 1 1 6.34 -49.47 96.43 o -15 1 1 180.72 55.70 81.37 o -13 1 1 2895.33 2944.05 159.62 o -11 1 1 24095.86 23255.85 267.48 o -9 1 1 26467.16 26416.26 251.39 o -7 1 1 986.74 1211.45 104.86 o -5 1 1 4013.90 3545.39 78.40 o -3 1 1 88658.30 87100.69 499.92 o -1 1 1 102138.71 107020.95 1853.61 o 1 1 1 15976.71 16932.09 330.50 o 3 1 1 1851.09 1858.87 76.05 o 5 1 1 2780.88 2436.18 80.31 o 7 1 1 883.05 1270.85 94.01 o 9 1 1 11668.45 10817.62 179.97 o 11 1 1 43.72 -49.34 64.42 o 13 1 1 10679.66 10317.52 210.87 o 15 1 1 3889.04 3878.91 185.91 o 17 1 1 1401.15 1532.50 209.54 o 19 1 1 2963.41 2917.86 361.86 o 21 1 1 15.93 84.50 133.62 o -22 2 1 1489.24 822.77 455.91 o -20 2 1 527.51 469.61 153.08 o -18 2 1 588.86 505.35 156.15 o -16 2 1 124.06 88.77 91.68 o -14 2 1 1244.13 1644.74 144.12 o -12 2 1 1044.66 1351.86 129.66 o -10 2 1 9587.83 8986.70 164.22 o -8 2 1 10171.01 9478.89 149.33 o -6 2 1 71308.97 69135.73 417.72 o -4 2 1 1923.57 1921.61 74.35 o -2 2 1 461.41 491.49 34.29 o 0 2 1 11815.25 11743.21 146.35 o 2 2 1 108482.63 105627.67 527.90 o 4 2 1 15633.26 15491.15 167.78 o 6 2 1 110.91 214.80 52.53 o 8 2 1 10462.44 10529.63 174.68 o 10 2 1 4782.42 4543.46 148.89 o 12 2 1 8545.57 8574.20 251.83 o 14 2 1 2173.81 2480.23 159.77 o 16 2 1 27.27 -37.24 100.45 o 18 2 1 1723.45 1786.11 282.16 o 20 2 1 2588.79 2572.73 524.62 o -23 3 1 1.74 -102.95 130.27 o -21 3 1 1992.74 1937.91 983.51 o -19 3 1 261.12 226.01 147.59 o -17 3 1 143.48 138.20 111.96 o -15 3 1 4304.71 4146.93 154.99 o -13 3 1 1356.38 1652.85 125.93 o -11 3 1 7453.67 7016.35 157.34 o -9 3 1 1428.13 1764.48 103.87 o -7 3 1 5528.28 5140.47 112.11 o -5 3 1 2737.44 3100.04 83.95 o -3 3 1 43926.63 46584.27 290.74 o -1 3 1 14755.59 15231.32 139.79 o 1 3 1 612.96 843.90 69.11 o 3 3 1 79144.02 78648.98 442.31 o 5 3 1 2658.87 2664.35 85.98 o 7 3 1 3274.68 3378.79 128.28 o 9 3 1 6905.81 6688.22 154.12 o 11 3 1 1199.20 1548.40 118.59 o 13 3 1 856.49 841.82 128.29 o 15 3 1 413.54 446.08 114.66 o 17 3 1 76.52 -90.96 106.38 o 19 3 1 1119.92 1033.11 236.38 o 21 3 1 196.50 171.40 133.75 o -22 4 1 274.48 138.81 164.28 o -20 4 1 363.66 250.12 149.72 o -18 4 1 78.04 191.11 176.23 o -16 4 1 4129.07 4299.82 165.84 o -14 4 1 2094.19 2598.67 155.55 o -12 4 1 437.36 433.59 85.77 o -10 4 1 123.05 123.30 63.25 o -8 4 1 16093.05 15699.02 207.52 o -6 4 1 63404.20 62956.64 421.07 o -4 4 1 22635.53 22016.02 235.92 o -2 4 1 29809.33 30680.04 202.79 o 0 4 1 28924.90 28740.74 264.13 o 2 4 1 11917.92 11792.57 143.87 o 4 4 1 19549.16 18284.50 164.31 o 6 4 1 1220.45 1347.35 86.71 o 8 4 1 1532.54 1543.35 103.31 o 10 4 1 6178.15 5752.60 154.75 o 12 4 1 7451.25 7395.58 187.64 o 14 4 1 4191.59 4283.88 164.32 o 16 4 1 52.41 -30.24 96.07 o 18 4 1 1429.17 1568.72 383.25 o 20 4 1 2091.46 1911.59 679.93 o -21 5 1 13.83 -30.30 138.97 o -19 5 1 406.73 593.49 258.77 o -17 5 1 1703.47 2161.66 189.33 o -15 5 1 775.13 692.16 121.15 o -13 5 1 8308.13 8180.14 195.28 o -11 5 1 1460.21 1506.25 117.22 o -9 5 1 5575.50 5078.91 134.01 o -7 5 1 2521.65 2599.88 96.59 o -5 5 1 8461.33 8343.12 135.21 o -3 5 1 33399.48 32743.18 308.67 o -1 5 1 17014.97 17151.26 174.02 o 1 5 1 37617.11 37117.48 494.21 o 3 5 1 19787.91 19093.04 201.80 o 5 5 1 12399.94 12507.54 161.74 o 7 5 1 2633.72 2674.56 101.67 o 9 5 1 2614.74 2444.05 154.14 o 11 5 1 408.02 344.95 92.37 o 13 5 1 260.12 289.55 102.05 o 15 5 1 4962.83 5025.96 182.65 o 17 5 1 2467.31 3130.15 331.62 o 19 5 1 64.33 -29.71 128.19 o 21 5 1 26.72 45.17 140.57 o -20 6 1 3.01 -89.24 130.21 o -18 6 1 1695.41 2258.43 200.28 o -16 6 1 3150.80 4222.47 272.16 o -14 6 1 1584.21 2071.48 193.92 o -12 6 1 2296.36 2762.73 161.35 o -10 6 1 2145.98 2559.43 245.52 o -8 6 1 1038.10 1148.11 94.97 o -6 6 1 1594.99 1828.73 91.41 o -4 6 1 1306.01 1483.94 69.99 o -2 6 1 490.49 698.07 65.95 o 0 6 1 1288.31 1404.53 103.96 o 2 6 1 1937.85 2058.57 102.03 o 4 6 1 4281.58 3968.98 107.43 o 6 6 1 452.20 684.49 129.10 o 8 6 1 722.18 639.30 86.22 o 10 6 1 746.62 834.33 119.78 o 12 6 1 31.84 -43.65 83.48 o 14 6 1 750.82 1021.21 131.47 o 16 6 1 319.79 344.10 122.51 o 18 6 1 14.76 165.52 186.21 o 20 6 1 0.70 16.09 161.62 o -21 7 1 372.39 368.54 236.39 o -19 7 1 2181.00 2345.68 320.43 o -17 7 1 3760.59 4432.16 257.69 o -15 7 1 15.43 -160.86 107.85 o -13 7 1 1571.47 2366.21 252.75 o -11 7 1 2345.07 2640.41 143.95 o -9 7 1 10166.47 10587.39 199.15 o -7 7 1 10509.61 10604.85 180.07 o -5 7 1 17567.98 17776.70 226.70 o -3 7 1 14923.10 14493.15 335.33 o -1 7 1 2214.15 2262.37 194.79 o 1 7 1 17.88 44.92 63.75 o 3 7 1 4081.11 4191.87 140.03 o 5 7 1 12593.27 12403.33 190.87 o 7 7 1 25384.16 24449.41 359.26 o 9 7 1 2691.13 2747.40 139.17 o 11 7 1 634.20 807.83 110.46 o 13 7 1 101.01 -103.73 100.07 o 15 7 1 3254.90 4119.22 251.85 o 17 7 1 5382.89 5825.58 241.94 o 19 7 1 71.28 -214.75 255.52 o -20 8 1 36.57 -185.23 154.20 o -18 8 1 57.05 74.00 153.87 o -16 8 1 36.22 -152.42 130.12 o -14 8 1 42.36 23.32 101.73 o -12 8 1 190.50 168.38 105.67 o -10 8 1 2609.41 2896.34 187.39 o -8 8 1 8116.47 8310.06 213.77 o -6 8 1 1197.45 1271.71 123.36 o -4 8 1 8735.42 8559.47 164.89 o -2 8 1 3167.43 3284.34 96.10 o 0 8 1 5265.71 5421.69 163.42 o 2 8 1 8626.86 8402.13 196.94 o 4 8 1 1259.20 1451.42 104.17 o 6 8 1 482.16 523.43 87.90 o 8 8 1 123.64 100.49 90.91 o 10 8 1 3218.47 3235.74 172.73 o 12 8 1 1578.55 1925.32 179.51 o 14 8 1 4.37 -10.38 111.63 o 16 8 1 2.89 -145.88 112.60 o 18 8 1 95.72 -100.91 157.78 o -19 9 1 473.72 397.09 236.28 o -17 9 1 1747.97 1984.73 243.27 o -15 9 1 333.85 230.70 148.45 o -13 9 1 616.68 551.33 139.57 o -11 9 1 109.22 75.18 102.32 o -9 9 1 561.64 681.74 123.80 o -7 9 1 4880.58 4834.58 173.37 o -5 9 1 970.09 1184.52 105.34 o -3 9 1 3119.07 3228.88 148.65 o -1 9 1 1574.56 1785.41 145.35 o 1 9 1 215.02 278.92 91.76 o 3 9 1 476.49 514.61 109.29 o 5 9 1 9885.68 9759.95 192.38 o 7 9 1 5598.71 5758.75 192.96 o 9 9 1 228.79 139.96 105.38 o 11 9 1 1321.59 1493.90 177.40 o 13 9 1 272.08 -38.27 116.54 o 15 9 1 268.42 228.06 137.43 o 17 9 1 100.41 29.86 165.46 o -18 10 1 417.54 389.75 201.03 o -16 10 1 1235.04 1343.47 274.17 o -14 10 1 5472.51 6213.20 282.63 o -12 10 1 3306.05 3334.61 186.17 o -10 10 1 6.82 -132.39 107.35 o -8 10 1 4141.21 4118.39 223.86 o -6 10 1 2778.74 3430.92 383.68 o -4 10 1 2635.46 3356.59 196.82 o -2 10 1 19.06 72.78 93.39 o 0 10 1 4037.61 3975.32 170.49 o 2 10 1 9672.08 10087.57 244.22 o 4 10 1 5578.27 5730.71 216.21 o 6 10 1 74.08 42.05 118.58 o 8 10 1 6.95 -27.44 111.32 o 10 10 1 1128.90 1221.34 156.02 o 12 10 1 4856.58 5221.55 221.63 o 14 10 1 986.25 762.47 164.05 o 16 10 1 10.79 -182.25 150.27 o -17 11 1 171.70 19.66 295.91 o -15 11 1 100.07 -77.64 197.91 o -13 11 1 31.16 -51.15 183.05 o -11 11 1 408.64 401.07 157.94 o -9 11 1 300.12 266.54 135.62 o -7 11 1 404.33 244.66 130.92 o -5 11 1 398.65 225.48 114.26 o -3 11 1 320.30 352.36 121.31 o -1 11 1 1322.19 1598.25 165.61 o 1 11 1 350.18 452.43 126.43 o 3 11 1 1733.25 2306.47 186.54 o 5 11 1 276.06 185.59 133.05 o 7 11 1 350.73 252.28 141.78 o 9 11 1 1557.36 1340.50 376.53 o 11 11 1 86.71 -42.23 133.99 o 13 11 1 1057.32 913.27 202.13 o 15 11 1 115.33 -219.18 196.53 o -16 12 1 256.74 177.41 353.50 o -14 12 1 1483.46 1129.62 517.40 o -12 12 1 1308.00 1448.41 732.88 o -10 12 1 65.51 -20.98 134.78 o -8 12 1 58.03 -0.48 127.57 o -6 12 1 412.92 258.46 139.61 o -4 12 1 408.49 470.85 130.86 o -2 12 1 9.86 -56.35 108.17 o 0 12 1 2061.57 2569.33 339.91 o 2 12 1 1282.38 1639.01 260.81 o 4 12 1 35.56 72.43 133.26 o 6 12 1 118.02 51.32 130.38 o 8 12 1 3.21 -102.05 128.05 o 10 12 1 741.43 529.28 175.31 o 12 12 1 500.41 326.92 161.28 o 14 12 1 127.84 -103.41 194.19 o -13 13 1 127.48 43.00 203.14 o -11 13 1 3098.35 2099.49 886.00 o -9 13 1 1749.05 985.54 189.20 o -7 13 1 87.60 -134.46 120.75 o -5 13 1 3.00 -104.08 123.35 o -3 13 1 790.07 611.90 140.69 o -1 13 1 2647.45 3643.78 531.31 o 1 13 1 397.20 156.84 119.93 o 3 13 1 1119.12 1296.04 200.98 o 5 13 1 1990.60 1578.08 215.53 o 7 13 1 1646.92 1081.54 196.41 o 9 13 1 1471.73 1138.99 253.39 o 11 13 1 371.01 220.99 163.09 o 13 13 1 147.74 139.99 210.68 o -12 14 1 0.46 38.85 198.91 o -10 14 1 309.34 68.33 144.25 o -8 14 1 1.57 -134.05 135.52 o -6 14 1 447.70 486.70 164.57 o -4 14 1 13.22 -4.87 142.01 o -2 14 1 681.81 510.19 145.66 o 0 14 1 16.72 -96.84 112.38 o 2 14 1 1.98 -39.55 138.11 o 4 14 1 1042.58 545.09 175.97 o 6 14 1 13.24 -182.64 121.76 o 8 14 1 336.59 158.85 168.26 o 10 14 1 36.60 18.29 141.56 o -9 15 1 888.39 378.09 164.69 o -7 15 1 12.58 -124.39 135.97 o -5 15 1 116.76 -46.55 134.91 o -3 15 1 582.51 522.30 175.75 o -1 15 1 965.38 673.43 156.68 o 1 15 1 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