#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/59/2225953.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_2225953_Fobs loop_ _publ_author_name 'Saleh Salga, Muhammad' 'Khaledi, Hamid' 'Mohd Ali, Hapipah' 'Puteh, Rustam' _publ_section_title ; Dichlorido{N,N-dimethyl-N'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-\k^3^N,N',N''}copper(II) ; _journal_coeditor_code PV2266 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m508 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8145 _cell_length_b 9.9030 _cell_length_c 14.2141 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file pv2266Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HAMID1554_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.65 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 8749.86 8599.72 169.61 o 4 0 0 314.76 294.03 11.45 o 6 0 0 2544.05 2702.89 63.09 o 8 0 0 7164.59 7140.32 195.51 o 10 0 0 413.41 436.10 32.12 o 1 1 0 9966.06 10416.91 144.49 o 2 1 0 510.86 546.26 9.96 o 3 1 0 5526.25 5946.56 85.87 o 4 1 0 9199.58 9220.62 132.08 o 5 1 0 1628.88 1573.04 27.60 o 6 1 0 3325.33 3215.82 51.68 o 7 1 0 458.15 462.70 12.80 o 8 1 0 3356.66 3218.62 70.74 o 9 1 0 1717.37 1671.30 45.22 o 10 1 0 3.95 0.26 6.61 o 11 1 0 63.37 64.10 11.70 o 0 2 0 729.09 741.30 23.25 o 1 2 0 71.71 66.58 4.29 o 2 2 0 1382.45 1477.53 24.38 o 3 2 0 14134.46 14430.27 202.61 o 4 2 0 6832.54 7407.64 100.12 o 5 2 0 13450.86 13282.31 189.81 o 6 2 0 1.24 6.82 3.03 o 7 2 0 3762.50 3603.90 58.75 o 8 2 0 377.79 399.14 18.53 o 9 2 0 527.29 526.73 22.84 o 10 2 0 540.56 525.39 23.96 o 11 2 0 352.82 373.45 24.03 o 1 3 0 10819.46 10792.46 183.00 o 2 3 0 1326.73 1376.11 22.16 o 3 3 0 37.83 30.00 3.69 o 4 3 0 47.38 35.23 3.89 o 5 3 0 2024.54 2128.94 34.54 o 6 3 0 4.43 3.64 3.19 o 7 3 0 1258.49 1221.85 25.54 o 8 3 0 10.31 10.28 6.07 o 9 3 0 4936.28 4853.00 102.02 o 10 3 0 391.70 400.51 23.66 o 11 3 0 866.08 873.50 33.69 o 0 4 0 24192.51 24285.73 573.55 o 1 4 0 7927.72 8241.45 142.74 o 2 4 0 3037.88 3249.13 55.21 o 3 4 0 2864.20 2973.01 47.71 o 4 4 0 631.75 632.50 17.23 o 5 4 0 578.14 568.26 14.22 o 6 4 0 1885.31 1815.34 34.23 o 7 4 0 6262.19 6287.78 107.46 o 8 4 0 3794.73 3728.28 80.73 o 9 4 0 56.54 51.93 9.62 o 10 4 0 922.13 858.56 31.83 o 1 5 0 3338.03 3372.51 52.42 o 2 5 0 6056.16 6042.41 109.24 o 3 5 0 3795.61 3883.20 66.84 o 4 5 0 260.84 260.23 10.61 o 5 5 0 967.29 924.13 24.10 o 6 5 0 7089.93 7043.72 119.31 o 7 5 0 281.22 286.94 14.46 o 8 5 0 944.17 957.70 31.18 o 9 5 0 212.88 190.62 16.03 o 10 5 0 544.22 612.82 26.93 o 0 6 0 3922.36 3641.06 139.48 o 1 6 0 1665.92 1730.82 31.50 o 2 6 0 8066.33 7968.84 127.58 o 3 6 0 155.08 175.74 9.51 o 4 6 0 254.88 236.27 18.14 o 5 6 0 37.52 57.17 7.18 o 6 6 0 445.43 439.62 15.58 o 7 6 0 492.56 526.15 19.29 o 8 6 0 91.51 88.18 11.61 o 9 6 0 85.58 73.72 11.51 o 10 6 0 1327.33 1413.58 82.74 o 1 7 0 1703.03 1682.17 32.06 o 2 7 0 3221.03 3162.81 58.24 o 3 7 0 2.57 5.02 4.17 o 4 7 0 476.41 483.53 15.39 o 5 7 0 1194.93 1202.36 27.25 o 6 7 0 1930.26 1962.64 36.59 o 7 7 0 57.43 63.65 7.52 o 8 7 0 176.95 182.71 27.85 o 9 7 0 971.90 963.43 41.96 o 0 8 0 386.42 454.66 43.99 o 1 8 0 3875.90 3929.41 64.14 o 2 8 0 6.97 0.21 4.64 o 3 8 0 128.33 133.01 9.41 o 4 8 0 102.84 114.15 9.15 o 5 8 0 512.78 536.89 17.53 o 6 8 0 23.07 17.03 6.85 o 7 8 0 4795.95 4795.88 90.47 o 8 8 0 186.98 209.86 27.27 o 1 9 0 860.46 872.86 22.44 o 2 9 0 1087.91 1097.53 29.14 o 3 9 0 1501.81 1532.08 41.93 o 4 9 0 476.70 499.99 22.36 o 5 9 0 3.42 3.69 6.62 o 6 9 0 925.54 951.39 32.18 o 7 9 0 812.79 830.76 28.55 o 0 10 0 667.79 651.57 54.22 o 1 10 0 2.31 -3.02 5.08 o 2 10 0 315.84 316.42 20.09 o 3 10 0 616.12 602.03 25.18 o 4 10 0 305.32 334.10 21.63 o 5 10 0 1134.28 1185.18 38.55 o 6 10 0 224.71 189.67 15.67 o 1 11 0 80.22 54.79 18.98 o 2 11 0 1126.89 1114.40 54.96 o 3 11 0 50.78 48.43 15.86 o 4 11 0 836.47 851.03 32.53 o 1 0 1 357.71 364.03 8.37 o 2 0 1 14350.42 14239.15 198.00 o 3 0 1 130.30 123.11 5.74 o 4 0 1 4469.28 4402.34 71.26 o 5 0 1 129.22 123.13 5.60 o 6 0 1 2142.73 2089.66 35.86 o 7 0 1 966.93 956.09 23.84 o 8 0 1 878.90 848.31 27.76 o 9 0 1 128.90 136.80 13.57 o 10 0 1 992.81 888.79 31.93 o 11 0 1 272.10 264.67 20.05 o -11 1 1 25.30 18.22 8.52 o -10 1 1 894.45 896.57 32.56 o -9 1 1 1756.58 1753.61 46.48 o -8 1 1 1206.12 1197.33 34.85 o -7 1 1 329.19 307.70 11.97 o -6 1 1 403.45 420.82 10.98 o -5 1 1 3392.00 3358.67 53.46 o -4 1 1 2190.06 2284.05 35.91 o -3 1 1 12005.65 12537.88 171.96 o -2 1 1 24225.84 24181.92 359.58 o -1 1 1 9081.60 9196.28 137.24 o 0 1 1 18972.18 18555.41 219.89 o 1 1 1 8724.33 8877.84 125.42 o 2 1 1 23709.68 23238.67 301.58 o 3 1 1 11362.91 11859.66 171.11 o 4 1 1 2069.56 2173.98 33.25 o 5 1 1 3542.71 3515.77 53.68 o 6 1 1 316.16 350.05 10.36 o 7 1 1 255.69 227.80 11.85 o 8 1 1 1259.38 1243.27 35.33 o 9 1 1 1772.82 1696.75 46.05 o 10 1 1 1025.63 1025.57 34.06 o 11 1 1 24.26 16.83 8.48 o -11 2 1 365.93 376.08 24.10 o -10 2 1 169.03 164.21 15.63 o -9 2 1 2370.38 2321.34 55.82 o -8 2 1 3078.57 3055.37 68.56 o -7 2 1 1890.58 1850.94 38.72 o -6 2 1 5327.14 5351.72 89.25 o -5 2 1 686.34 655.72 17.40 o -4 2 1 576.54 632.72 16.50 o -3 2 1 2242.73 2227.99 39.70 o -2 2 1 2940.07 3254.52 47.00 o -1 2 1 2018.64 2059.04 35.91 o 0 2 1 4942.51 5347.82 82.11 o 1 2 1 1701.76 1738.96 28.36 o 2 2 1 3271.07 3542.44 46.90 o 3 2 1 2276.99 2284.63 36.20 o 4 2 1 732.22 813.87 17.07 o 5 2 1 740.99 726.86 14.91 o 6 2 1 5152.44 5159.52 80.25 o 7 2 1 1935.39 1903.68 34.42 o 8 2 1 3145.23 3101.67 68.65 o 9 2 1 2224.28 2076.62 54.32 o 10 2 1 220.74 228.83 17.81 o 11 2 1 329.76 331.57 22.87 o -11 3 1 314.53 287.70 21.54 o -10 3 1 930.45 879.45 32.06 o -9 3 1 567.13 606.79 24.82 o -8 3 1 1162.91 1165.93 33.64 o -7 3 1 5037.54 5060.13 87.66 o -6 3 1 1477.52 1394.17 30.64 o -5 3 1 5596.91 5553.98 91.56 o -4 3 1 112.31 134.31 20.70 o -3 3 1 4553.76 4513.58 65.55 o -2 3 1 4683.07 4668.18 73.85 o -1 3 1 5217.34 5422.42 93.67 o 0 3 1 8042.22 8396.06 117.30 o 1 3 1 5035.14 5215.42 83.59 o 2 3 1 4519.51 4455.79 67.17 o 3 3 1 5020.85 5002.34 77.91 o 4 3 1 219.33 243.76 8.77 o 5 3 1 5429.16 5377.15 77.17 o 6 3 1 1489.58 1394.97 25.75 o 7 3 1 4976.86 4968.44 79.00 o 8 3 1 1017.57 1009.00 32.15 o 9 3 1 588.07 614.68 26.07 o 10 3 1 917.58 857.12 31.73 o 11 3 1 364.72 357.44 23.97 o -10 4 1 779.34 781.86 29.94 o -9 4 1 445.44 465.39 23.41 o -8 4 1 1438.00 1436.90 42.19 o -7 4 1 1010.72 1017.38 25.29 o -6 4 1 992.72 950.26 24.02 o -5 4 1 687.56 694.97 18.07 o -4 4 1 992.92 926.19 18.64 o -3 4 1 2793.87 2854.70 49.00 o -2 4 1 1062.73 1091.32 27.78 o -1 4 1 5509.70 5363.96 86.01 o 0 4 1 1652.33 1686.95 30.79 o 1 4 1 5604.52 5476.51 79.41 o 2 4 1 1281.92 1296.13 19.79 o 3 4 1 2544.24 2584.36 43.75 o 4 4 1 920.80 873.89 19.25 o 5 4 1 823.17 839.57 18.88 o 6 4 1 957.40 946.89 20.42 o 7 4 1 868.53 854.75 21.32 o 8 4 1 1561.31 1612.37 42.13 o 9 4 1 548.27 547.62 23.50 o 10 4 1 746.49 702.93 28.91 o -10 5 1 613.81 649.88 25.30 o -9 5 1 709.39 721.34 25.24 o -8 5 1 556.64 578.63 21.33 o -7 5 1 453.45 441.75 15.41 o -6 5 1 633.41 623.27 17.77 o -5 5 1 284.26 272.62 11.79 o -4 5 1 1420.26 1514.35 32.82 o -3 5 1 243.47 250.86 11.21 o -2 5 1 5055.93 5167.51 95.14 o -1 5 1 3039.51 3070.44 54.57 o 0 5 1 6425.30 6625.34 104.86 o 1 5 1 3271.88 3341.74 55.43 o 2 5 1 5058.92 5129.55 76.85 o 3 5 1 276.20 286.48 9.16 o 4 5 1 1551.44 1565.12 25.59 o 5 5 1 258.51 241.48 11.02 o 6 5 1 601.66 603.66 16.90 o 7 5 1 409.82 408.94 13.48 o 8 5 1 598.35 606.34 23.91 o 9 5 1 727.33 722.11 27.83 o 10 5 1 656.62 647.93 27.70 o -10 6 1 244.53 207.97 18.99 o -9 6 1 200.89 180.22 16.71 o -8 6 1 164.46 168.49 15.28 o -7 6 1 3133.65 3049.10 61.69 o -6 6 1 1428.92 1399.51 33.12 o -5 6 1 434.15 424.67 14.46 o -4 6 1 2279.40 2302.23 46.98 o -3 6 1 877.39 861.94 21.88 o -2 6 1 3495.19 3484.46 70.67 o -1 6 1 3129.30 3071.64 53.47 o 0 6 1 154.92 135.76 7.85 o 1 6 1 2965.81 2915.37 59.43 o 2 6 1 3720.33 3694.08 63.13 o 3 6 1 760.33 770.27 18.64 o 4 6 1 2519.94 2507.36 42.66 o 5 6 1 374.57 380.31 12.46 o 6 6 1 1311.11 1327.54 29.55 o 7 6 1 3030.26 3094.88 51.56 o 8 6 1 174.43 171.89 17.46 o 9 6 1 179.19 141.75 21.86 o 10 6 1 252.86 250.35 29.62 o -9 7 1 196.12 189.81 22.99 o -8 7 1 477.78 502.92 25.77 o -7 7 1 797.12 793.03 25.27 o -6 7 1 706.86 705.48 20.46 o -5 7 1 81.09 90.70 8.37 o -4 7 1 1406.94 1397.99 32.11 o -3 7 1 2016.05 2030.67 41.65 o -2 7 1 2666.46 2619.23 51.88 o -1 7 1 1734.88 1720.19 31.46 o 0 7 1 1496.84 1417.32 28.16 o 1 7 1 1507.26 1492.38 30.37 o 2 7 1 2993.52 2894.88 52.24 o 3 7 1 1918.67 1986.98 37.08 o 4 7 1 1262.49 1289.75 27.90 o 5 7 1 54.87 60.84 6.93 o 6 7 1 614.05 597.95 20.67 o 7 7 1 834.54 856.88 24.21 o 8 7 1 421.46 448.52 30.45 o 9 7 1 184.07 167.45 19.78 o -8 8 1 562.80 627.92 44.48 o -7 8 1 1241.24 1259.65 33.69 o -6 8 1 98.92 94.33 8.70 o -5 8 1 664.96 725.03 19.52 o -4 8 1 684.74 716.03 20.51 o -3 8 1 888.51 919.35 22.56 o -2 8 1 933.82 910.32 24.45 o -1 8 1 949.80 990.98 23.69 o 0 8 1 1354.44 1364.37 28.68 o 1 8 1 1085.15 1121.72 24.52 o 2 8 1 762.90 776.55 22.74 o 3 8 1 734.38 763.94 20.62 o 4 8 1 730.37 739.22 32.94 o 5 8 1 645.59 656.05 25.59 o 6 8 1 120.92 117.40 12.56 o 7 8 1 1125.14 1141.03 33.43 o 8 8 1 572.46 620.81 42.02 o -7 9 1 719.21 769.89 30.22 o -6 9 1 408.07 427.54 22.29 o -5 9 1 1459.47 1476.87 38.08 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2 7200.72 6976.88 134.68 o 1 0 2 13784.42 13983.38 208.28 o 2 0 2 2253.04 2415.50 33.08 o 3 0 2 927.88 1101.05 19.88 o 4 0 2 222.86 207.17 8.12 o 5 0 2 1581.22 1585.82 28.51 o 6 0 2 1522.09 1531.89 32.34 o 7 0 2 1360.56 1306.52 30.02 o 8 0 2 329.85 331.47 18.38 o 9 0 2 3488.62 3471.70 77.55 o 10 0 2 3.45 4.51 6.73 o 11 0 2 7.66 7.93 7.76 o -11 1 2 365.35 365.79 24.03 o -10 1 2 278.96 282.36 20.35 o -9 1 2 533.81 560.46 23.58 o -8 1 2 3321.57 3241.11 72.07 o -7 1 2 702.88 687.62 19.35 o -6 1 2 314.97 295.46 11.33 o -5 1 2 3581.01 3505.76 58.37 o -4 1 2 5211.21 5297.53 87.59 o -3 1 2 4332.66 4283.45 70.85 o -2 1 2 2851.68 3119.10 41.99 o -1 1 2 578.81 601.09 13.21 o 0 1 2 970.51 1151.88 16.27 o 1 1 2 608.85 616.95 10.65 o 2 1 2 2680.73 2931.73 45.03 o 3 1 2 4390.35 4389.13 63.02 o 4 1 2 5279.90 5387.20 67.87 o 5 1 2 3206.90 3115.03 53.09 o 6 1 2 245.78 260.73 11.52 o 7 1 2 671.30 652.86 19.34 o 8 1 2 3357.89 3342.34 72.49 o 9 1 2 611.02 607.02 24.11 o 10 1 2 199.71 187.28 16.41 o 11 1 2 411.88 442.08 25.95 o -11 2 2 426.26 460.69 36.53 o -10 2 2 69.51 58.82 10.35 o -9 2 2 337.01 321.39 20.34 o -8 2 2 103.41 109.02 9.17 o -7 2 2 569.42 552.88 20.15 o -6 2 2 299.67 278.56 10.98 o -5 2 2 3226.09 3270.21 57.01 o -4 2 2 11923.00 11777.95 178.85 o -3 2 2 4674.91 4798.59 72.16 o -2 2 2 369.34 351.75 12.52 o -1 2 2 2302.72 2509.72 51.04 o 0 2 2 131.49 144.33 4.70 o 1 2 2 2691.20 2883.33 34.75 o 2 2 2 353.11 333.94 9.23 o 3 2 2 4729.43 4888.00 66.05 o 4 2 2 11109.62 11062.11 148.94 o 5 2 2 3121.43 3150.19 43.80 o 6 2 2 233.56 207.11 7.21 o 7 2 2 467.51 463.90 16.45 o 8 2 2 163.42 166.65 13.27 o 9 2 2 400.33 406.71 24.86 o 10 2 2 72.83 85.45 11.68 o 11 2 2 475.81 470.25 26.25 o -11 3 2 651.03 640.23 28.51 o -10 3 2 1305.22 1358.17 62.78 o -9 3 2 1351.76 1287.90 38.21 o -8 3 2 2622.41 2587.05 51.53 o -7 3 2 1394.26 1435.57 33.27 o -6 3 2 806.53 819.63 21.71 o -5 3 2 6.90 9.11 3.76 o -4 3 2 41.29 23.91 3.83 o -3 3 2 2898.82 2871.39 50.37 o -2 3 2 1631.49 1547.10 28.04 o -1 3 2 2248.98 2338.79 54.06 o 0 3 2 5320.81 5133.32 73.75 o 1 3 2 2011.84 2156.28 35.00 o 2 3 2 1828.40 1763.49 30.70 o 3 3 2 2916.65 2911.24 45.51 o 4 3 2 32.28 17.08 3.16 o 5 3 2 2.69 1.61 2.66 o 6 3 2 834.83 861.15 16.64 o 7 3 2 1495.44 1551.59 34.52 o 8 3 2 2492.17 2448.31 58.86 o 9 3 2 1235.62 1211.88 37.55 o 10 3 2 1400.60 1423.93 42.72 o 11 3 2 644.10 655.36 37.63 o -10 4 2 734.41 669.54 27.60 o -9 4 2 1106.61 1091.62 34.49 o -8 4 2 647.87 654.95 21.11 o -7 4 2 828.82 825.71 21.70 o -6 4 2 3444.26 3366.23 56.34 o -5 4 2 2096.47 2105.49 37.54 o -3 4 2 1124.40 1139.51 23.62 o -2 4 2 6298.07 6423.14 114.96 o -1 4 2 3606.04 3602.08 65.36 o 0 4 2 3657.50 4044.05 60.55 o 1 4 2 3433.23 3350.15 52.52 o 2 4 2 6364.10 6413.66 93.57 o 3 4 2 1283.90 1280.75 23.43 o 4 4 2 218.91 242.35 9.29 o 5 4 2 1955.40 1965.13 35.98 o 6 4 2 3270.24 3226.81 53.96 o 7 4 2 865.89 883.98 22.65 o 8 4 2 671.30 668.19 21.85 o 9 4 2 991.14 965.55 33.10 o 10 4 2 698.14 634.63 27.13 o -10 5 2 1252.99 1301.51 43.17 o -9 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