#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209708.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_2209708_Fobs loop_ _publ_author_name 'Xu, Bin' 'Zhang, Yan-Yan' 'Liu, Wen-Long' 'Hu, Xiao-Ya' _publ_section_title ; Hexaaquanickel(II) bis{[N-(2-hydroxybenzylidene)alanylglycinato]cuprate(II)} dodecahydrate ; _journal_coeditor_code XU2047 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1508 _journal_page_last m1509 _journal_volume 62 _journal_year 2006 _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 117.170 _cell_angle_gamma 90.000 _cell_length_a 28.3140 _cell_length_b 11.7920 _cell_length_c 14.4070 _exptl_crystal_F_000 2096.00 _reflns_d_resolution_high 0.8333 _[local]_cod_data_source_file xu2047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 30306Bm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 907.81 _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 223524.94 184352.08 3925.70 o 6 0 0 5988.21 6150.48 137.77 o 8 0 0 131.93 181.84 66.82 o 10 0 0 1304.54 1692.10 109.11 o 12 0 0 1847.24 1879.61 127.33 o 14 0 0 7979.85 7384.95 231.18 o 16 0 0 1108.02 1145.38 133.24 o 18 0 0 28090.51 30102.30 785.16 o 20 0 0 3453.51 3100.43 453.09 o 22 0 0 12341.99 11560.27 776.73 o 24 0 0 157.49 297.74 265.38 o 26 0 0 15079.32 14744.85 977.38 o 28 0 0 3205.57 3016.29 550.18 o 30 0 0 7888.55 8401.59 815.56 o 1 1 0 25002.21 27549.44 299.39 o 3 1 0 11238.31 11328.13 470.01 o 5 1 0 17746.46 17375.93 410.02 o 7 1 0 16018.72 15109.91 628.11 o 9 1 0 10110.41 8314.79 309.13 o 11 1 0 35270.52 37533.83 988.05 o 13 1 0 63461.30 62285.28 1168.81 o 15 1 0 650.55 538.35 74.46 o 17 1 0 35192.14 35108.31 391.75 o 19 1 0 2054.04 2173.19 235.33 o 21 1 0 4522.11 4050.71 272.16 o 23 1 0 5246.41 5242.26 411.84 o 25 1 0 8.11 -7.61 194.48 o 27 1 0 3510.97 3717.61 386.57 o 29 1 0 13.34 189.60 220.75 o 0 2 0 71013.09 73586.86 1401.34 o 2 2 0 1354.77 1380.13 50.90 o 4 2 0 67076.70 70276.52 2377.65 o 6 2 0 309.48 381.13 60.37 o 8 2 0 2740.66 2429.95 97.89 o 10 2 0 3809.00 4349.43 227.82 o 12 2 0 9616.62 9245.99 431.44 o 14 2 0 2880.59 2333.16 120.13 o 16 2 0 48.98 100.58 76.24 o 18 2 0 23163.69 22678.62 986.06 o 20 2 0 464.79 461.13 168.38 o 22 2 0 1902.01 2128.59 226.32 o 24 2 0 33.34 -39.33 176.92 o 26 2 0 2576.91 2571.34 320.29 o 28 2 0 76.18 212.87 223.71 o 1 3 0 3099.79 2902.32 71.87 o 3 3 0 6971.30 6745.73 221.48 o 5 3 0 10788.11 10723.56 212.78 o 7 3 0 1826.25 1890.58 113.97 o 9 3 0 24.48 26.61 56.17 o 11 3 0 27372.85 27147.67 1315.15 o 13 3 0 13611.84 12142.83 586.43 o 15 3 0 220.48 175.59 82.81 o 17 3 0 1206.45 1191.88 187.11 o 19 3 0 7485.57 7339.67 281.54 o 21 3 0 2169.24 2060.85 226.45 o 23 3 0 1067.94 1270.60 211.61 o 25 3 0 1273.68 1484.99 285.63 o 27 3 0 14.06 77.40 219.55 o 29 3 0 104.36 226.15 223.71 o 0 4 0 450.42 721.29 116.11 o 2 4 0 11879.19 12387.91 203.16 o 4 4 0 2731.92 2863.37 132.93 o 6 4 0 22821.92 21190.23 601.17 o 8 4 0 8388.98 8289.09 400.26 o 10 4 0 8233.03 8081.22 375.10 o 12 4 0 3077.28 3299.68 200.79 o 14 4 0 841.40 905.96 102.02 o 16 4 0 9247.79 8438.35 563.33 o 18 4 0 546.61 615.38 145.27 o 20 4 0 8162.65 8010.62 312.02 o 22 4 0 30.61 46.60 151.45 o 24 4 0 2939.21 2918.86 275.02 o 26 4 0 187.90 246.75 205.35 o 28 4 0 555.18 794.42 272.79 o 1 5 0 3256.96 4000.56 117.14 o 3 5 0 90.06 70.27 60.42 o 5 5 0 901.96 951.68 85.79 o 7 5 0 45674.06 45514.85 1312.80 o 9 5 0 176.99 287.43 72.37 o 11 5 0 20975.04 18618.77 890.97 o 13 5 0 1984.34 1826.89 199.52 o 15 5 0 38027.49 33744.38 2171.39 o 17 5 0 475.96 418.47 141.51 o 19 5 0 5567.75 5774.39 381.39 o 21 5 0 2901.35 2981.13 219.74 o 23 5 0 8.18 -32.36 181.96 o 25 5 0 3899.03 4773.59 637.56 o 27 5 0 2.80 207.13 343.05 o 0 6 0 4250.54 4472.90 253.74 o 2 6 0 83686.02 90709.22 1978.77 o 4 6 0 66.30 76.38 68.91 o 6 6 0 33614.42 31679.77 1118.03 o 8 6 0 2762.55 3229.52 220.68 o 10 6 0 1130.33 985.26 123.56 o 12 6 0 8079.98 7598.46 563.36 o 14 6 0 2453.32 2341.41 212.57 o 16 6 0 91.88 185.50 137.60 o 18 6 0 418.16 205.06 157.87 o 20 6 0 1833.56 1760.38 220.03 o 22 6 0 417.86 650.23 233.02 o 24 6 0 10582.69 11099.28 1038.87 o 26 6 0 1538.94 1641.40 385.13 o 1 7 0 55.95 -38.63 88.64 o 3 7 0 5769.77 6304.07 178.89 o 5 7 0 1734.48 1642.42 115.41 o 7 7 0 16557.51 15775.40 596.99 o 9 7 0 6829.08 6384.93 242.10 o 11 7 0 27761.89 25691.41 1480.80 o 13 7 0 35.55 83.04 117.31 o 15 7 0 4881.48 4706.35 323.05 o 17 7 0 298.78 444.16 165.27 o 19 7 0 1842.08 1833.21 229.23 o 21 7 0 619.40 684.76 193.03 o 23 7 0 376.84 336.97 226.24 o 25 7 0 1375.93 1362.16 309.31 o 0 8 0 13693.01 14191.85 747.60 o 2 8 0 20148.47 19214.25 607.27 o 4 8 0 975.74 1004.95 140.08 o 6 8 0 22420.04 21610.57 755.62 o 8 8 0 259.00 173.08 115.50 o 10 8 0 4567.10 4568.01 231.65 o 12 8 0 4654.47 4332.08 307.90 o 14 8 0 62.16 90.01 123.13 o 16 8 0 2804.96 2494.73 240.83 o 18 8 0 9.29 162.55 156.87 o 20 8 0 4517.67 4523.86 411.79 o 22 8 0 2199.36 2085.61 265.79 o 24 8 0 3371.05 3563.24 406.40 o 1 9 0 3133.88 3060.22 210.23 o 3 9 0 243.40 143.49 118.32 o 5 9 0 895.83 942.04 153.21 o 7 9 0 13292.20 13031.17 595.37 o 9 9 0 180.53 363.34 157.03 o 11 9 0 13418.57 12654.90 798.08 o 13 9 0 630.29 548.24 167.52 o 15 9 0 662.96 504.87 217.48 o 17 9 0 1101.18 1123.70 209.37 o 19 9 0 1111.43 1122.46 210.94 o 21 9 0 16.44 -40.77 169.30 o 23 9 0 21.76 141.81 249.74 o 0 10 0 18.95 -10.47 180.29 o 2 10 0 620.30 677.02 147.83 o 4 10 0 260.79 406.54 140.96 o 6 10 0 1926.35 1750.19 219.09 o 8 10 0 4529.22 4293.44 294.01 o 10 10 0 2629.60 2437.77 240.47 o 12 10 0 2606.34 2317.22 240.01 o 14 10 0 2621.47 2443.29 328.97 o 16 10 0 644.05 519.67 237.65 o 18 10 0 373.40 470.00 220.79 o 20 10 0 128.69 108.45 271.85 o 1 11 0 369.64 218.52 133.32 o 3 11 0 1.75 95.04 123.11 o 5 11 0 3310.25 3126.06 279.48 o 7 11 0 1552.88 1364.10 211.41 o 9 11 0 5497.96 5738.79 512.02 o 11 11 0 70.07 2.07 147.14 o 13 11 0 6897.31 6320.24 375.79 o 15 11 0 13.65 89.62 205.21 o 17 11 0 2355.88 2581.92 356.65 o 19 11 0 155.75 389.29 310.69 o 0 12 0 10213.18 10730.51 569.81 o 2 12 0 546.33 614.95 172.17 o 4 12 0 9250.40 9050.72 446.94 o 6 12 0 29.99 37.53 151.14 o 8 12 0 2181.37 2204.83 256.60 o 10 12 0 235.53 409.67 175.04 o 12 12 0 493.22 721.73 193.99 o 14 12 0 656.65 883.47 256.24 o 16 12 0 519.08 872.01 258.59 o 1 13 0 877.28 868.35 215.22 o 3 13 0 34.46 126.14 166.87 o 5 13 0 2006.01 1805.29 256.48 o 7 13 0 895.92 1104.91 226.56 o 9 13 0 5072.74 5050.78 374.99 o 11 13 0 969.90 1463.39 240.68 o 0 14 0 3714.30 4038.98 576.07 o 2 14 0 49.80 167.49 173.64 o 4 14 0 2572.82 2648.11 308.36 o -29 1 1 25.35 28.96 217.08 o -27 1 1 709.47 581.23 247.03 o -25 1 1 5805.48 5310.79 783.20 o -23 1 1 436.84 325.46 219.55 o -21 1 1 9.42 -84.02 138.70 o -19 1 1 2730.95 2701.67 176.21 o -17 1 1 1392.86 1366.47 95.13 o -15 1 1 4522.56 4177.40 163.11 o -13 1 1 9565.73 9068.89 180.33 o -11 1 1 9808.22 8648.05 442.14 o -9 1 1 20743.98 20188.82 1040.76 o -7 1 1 1882.34 1836.43 142.01 o -5 1 1 14133.81 15120.76 358.41 o -3 1 1 9397.50 10677.94 175.81 o -1 1 1 7113.03 7100.82 398.07 o 1 1 1 17445.36 19032.15 921.95 o 3 1 1 22394.29 26646.04 660.43 o 5 1 1 11508.23 12501.66 324.65 o 7 1 1 1042.15 1309.13 67.25 o 9 1 1 1167.90 1048.20 69.08 o 11 1 1 4769.21 5244.44 142.32 o 13 1 1 1433.67 1500.64 90.72 o 15 1 1 4517.76 4168.03 143.21 o 17 1 1 398.14 450.81 103.27 o 19 1 1 202.07 247.03 119.40 o 21 1 1 599.75 285.10 192.55 o 23 1 1 1110.27 1220.17 253.99 o 25 1 1 1231.32 1325.88 286.03 o 27 1 1 1097.04 1132.57 281.45 o 29 1 1 1058.25 1270.08 296.55 o -30 2 1 1258.86 1671.28 324.57 o -28 2 1 3150.49 3721.16 395.88 o -26 2 1 2503.81 2653.09 398.07 o -24 2 1 1369.18 1574.19 215.59 o -22 2 1 15.25 -0.30 158.17 o -20 2 1 49.72 168.49 154.26 o -18 2 1 1.15 -29.17 111.05 o -16 2 1 3014.11 2982.89 159.98 o -14 2 1 832.92 788.61 81.69 o -12 2 1 4554.09 4011.00 247.70 o -10 2 1 3920.35 4555.70 203.56 o -8 2 1 128471.93 125186.22 5663.37 o -6 2 1 2785.37 2969.21 93.03 o -4 2 1 8421.35 8731.60 144.35 o -2 2 1 2177.87 2028.30 149.22 o 0 2 1 970.49 1005.36 45.81 o 2 2 1 22.57 45.47 33.84 o 4 2 1 9565.14 10182.64 346.19 o 6 2 1 1246.36 1174.73 76.69 o 8 2 1 3059.52 2934.18 145.60 o 10 2 1 4172.82 3837.77 117.23 o 12 2 1 27193.40 26184.56 752.50 o 14 2 1 6124.87 5630.36 166.26 o 16 2 1 6657.22 6438.63 208.74 o 18 2 1 9568.87 9433.63 371.83 o 20 2 1 257.69 161.66 148.85 o 22 2 1 5150.58 4625.53 381.89 o 24 2 1 88.75 12.72 199.06 o 26 2 1 1738.05 2220.28 334.02 o 28 2 1 57.38 -25.02 203.33 o -29 3 1 37.93 41.21 223.01 o -27 3 1 59.18 162.74 191.58 o -25 3 1 29.36 47.30 166.46 o -23 3 1 5485.40 5753.22 336.17 o -21 3 1 18009.50 17829.33 566.83 o -19 3 1 20138.55 21010.28 814.67 o -17 3 1 15094.35 15135.02 560.55 o -15 3 1 32220.67 28870.17 1930.90 o -13 3 1 30548.66 28359.90 1683.91 o -11 3 1 10329.97 9992.47 478.56 o -9 3 1 915.17 804.27 73.65 o -7 3 1 7377.91 7133.07 245.30 o -5 3 1 151.11 26.47 54.93 o -3 3 1 774.03 614.29 58.09 o -1 3 1 17868.62 20774.60 423.22 o 1 3 1 587.59 540.09 58.41 o 3 3 1 156.36 126.69 45.04 o 5 3 1 69821.79 74892.45 2819.18 o 7 3 1 25722.75 22872.02 798.48 o 9 3 1 7015.53 6966.85 360.10 o 11 3 1 25634.40 23278.18 983.44 o 13 3 1 212.67 131.72 74.38 o 15 3 1 1539.47 1576.21 128.39 o 17 3 1 77.94 229.81 103.31 o 19 3 1 452.51 412.08 164.86 o 21 3 1 324.79 415.33 166.48 o 23 3 1 3721.13 4192.95 381.99 o 25 3 1 2827.96 2985.26 358.22 o 27 3 1 3059.77 3499.73 383.72 o -28 4 1 1350.65 1457.05 299.76 o -26 4 1 4767.12 5072.11 348.16 o -24 4 1 2609.09 2892.80 270.08 o -22 4 1 5256.77 4623.99 351.48 o -20 4 1 4020.65 4367.35 241.08 o -18 4 1 3902.80 3759.12 216.11 o -16 4 1 6097.65 5533.65 408.48 o -14 4 1 14.00 54.92 75.71 o -12 4 1 12219.05 12277.69 636.37 o -10 4 1 125506.10 124314.97 4620.21 o -8 4 1 7388.42 7279.55 345.42 o -6 4 1 144489.98 147633.61 5593.33 o -4 4 1 171.23 125.90 52.82 o -2 4 1 27759.65 25717.68 1196.33 o 0 4 1 38822.44 45394.58 1746.12 o 2 4 1 319.44 324.36 58.54 o 4 4 1 4947.47 5236.54 219.53 o 6 4 1 3834.03 4126.16 210.02 o 8 4 1 22.51 -12.74 62.92 o 10 4 1 9999.14 8671.30 326.44 o 12 4 1 20657.71 20135.21 1074.98 o 14 4 1 3488.31 3030.30 157.14 o 16 4 1 30896.16 29010.35 2156.37 o 18 4 1 16469.52 17112.05 1144.65 o 20 4 1 16946.85 17082.59 523.23 o 22 4 1 5161.70 5565.62 337.07 o 24 4 1 200.05 375.35 208.21 o 26 4 1 147.66 224.91 217.08 o 28 4 1 32.64 161.82 304.22 o -29 5 1 95.24 0.00 297.74 o -27 5 1 66.66 58.25 238.00 o -25 5 1 76.24 -29.29 225.69 o -23 5 1 1883.18 1999.95 241.73 o -21 5 1 6656.18 6894.82 355.69 o -19 5 1 5266.98 5535.73 299.41 o -17 5 1 8499.41 8594.36 348.48 o -15 5 1 26.52 41.98 89.82 o -13 5 1 4926.47 4516.32 187.55 o -11 5 1 8780.89 8498.04 318.27 o -9 5 1 14767.66 13935.23 426.61 o -7 5 1 26787.51 29650.66 1110.33 o -5 5 1 4004.28 4816.41 168.08 o -3 5 1 48.82 135.92 58.12 o -1 5 1 3578.56 3377.71 123.30 o 1 5 1 31763.93 35709.31 1471.05 o 3 5 1 5429.67 6261.41 193.12 o 5 5 1 9860.87 9707.50 505.14 o 7 5 1 7536.10 8626.81 533.87 o 9 5 1 5433.96 4932.98 242.80 o 11 5 1 14885.21 14371.41 738.09 o 13 5 1 51.35 141.18 94.71 o 15 5 1 1142.20 1031.38 128.37 o 17 5 1 66.23 10.37 122.16 o 19 5 1 439.86 341.45 144.42 o 21 5 1 86.50 321.78 170.80 o 23 5 1 563.39 587.17 237.65 o 25 5 1 304.42 628.29 272.79 o 27 5 1 1997.83 1877.09 466.04 o -28 6 1 13.95 131.41 244.16 o -26 6 1 317.89 352.91 253.99 o -24 6 1 47.31 229.29 226.24 o -22 6 1 2.71 -181.96 181.96 o -20 6 1 646.19 675.97 175.32 o -18 6 1 3970.06 3525.09 299.95 o -16 6 1 180.57 189.87 146.40 o -14 6 1 180.87 220.25 107.50 o -12 6 1 1286.48 1329.81 112.90 o -10 6 1 1557.79 1621.62 112.96 o -8 6 1 2753.91 2582.07 137.92 o -6 6 1 10654.00 10672.40 615.06 o -4 6 1 1433.82 1496.33 99.20 o -2 6 1 3285.06 3646.56 123.20 o 0 6 1 6017.01 5703.00 200.50 o 2 6 1 5422.17 5858.23 298.43 o 4 6 1 38.69 40.89 72.65 o 6 6 1 11110.41 12719.66 462.23 o 8 6 1 722.12 496.13 103.00 o 10 6 1 1.42 52.48 90.90 o 12 6 1 70.59 155.41 105.09 o 14 6 1 1577.49 1607.88 171.90 o 16 6 1 27.34 79.10 119.70 o 18 6 1 1798.02 1517.81 209.52 o 20 6 1 442.49 510.33 264.17 o 22 6 1 44.00 -104.11 213.80 o 24 6 1 31.87 175.18 251.23 o 26 6 1 866.18 1068.37 359.24 o -27 7 1 119.10 129.94 240.51 o -25 7 1 83.29 221.20 249.16 o -23 7 1 372.33 347.76 242.06 o -21 7 1 179.37 219.83 162.34 o -19 7 1 197.11 198.19 152.54 o -17 7 1 38.43 -115.41 130.70 o -15 7 1 385.64 378.31 127.25 o -13 7 1 17.97 68.58 103.54 o -11 7 1 5112.60 4795.38 366.23 o -9 7 1 850.13 970.66 125.58 o -7 7 1 1105.31 1059.92 121.08 o -5 7 1 152.49 134.42 76.82 o -3 7 1 1.28 92.89 69.88 o -1 7 1 6910.55 7477.47 244.33 o 1 7 1 6538.38 6584.74 304.57 o 3 7 1 4943.42 4907.42 169.99 o 5 7 1 94.36 141.91 86.87 o 7 7 1 2218.96 2004.88 154.75 o 9 7 1 1845.00 1901.93 162.16 o 11 7 1 1128.31 1353.12 150.30 o 13 7 1 370.51 257.01 124.08 o 15 7 1 163.97 103.83 123.13 o 17 7 1 334.71 268.78 151.39 o 19 7 1 11.55 125.13 156.08 o 21 7 1 1416.72 1467.36 231.01 o 23 7 1 4.57 112.44 252.44 o 25 7 1 197.37 70.08 264.99 o -24 8 1 26.28 127.23 212.79 o -22 8 1 1096.73 1004.94 359.24 o -20 8 1 227.53 314.89 174.83 o -18 8 1 386.05 480.78 171.07 o -16 8 1 31.02 76.57 144.88 o -14 8 1 2064.37 1813.24 172.03 o -12 8 1 152.57 311.56 121.22 o -10 8 1 11926.71 10767.70 466.10 o -8 8 1 1651.56 1479.57 183.64 o -6 8 1 9578.50 9321.59 357.57 o -4 8 1 5532.02 5703.85 242.70 o -2 8 1 5252.95 5498.86 235.92 o 0 8 1 10939.22 11551.26 324.82 o 2 8 1 91.09 167.86 114.95 o 4 8 1 25.67 28.56 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