#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228403.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228403_Fobs loop_ _publ_author_name 'Li, Yaping' 'Sun, Dajun' 'Zang, Hu' 'Han, Liying' 'Su, Guanfang' _publ_section_title ; Poly[diaquabis[\m-1-hydroxy-2-(imidazol-3-ium-1-yl)ethane-1,1-diyldiphosphonato]tricopper(II)] ; _journal_coeditor_code HY2377 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1576 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.747 _cell_angle_beta 107.658 _cell_angle_gamma 101.484 _cell_length_a 7.4167 _cell_length_b 8.1502 _cell_length_c 9.5228 _exptl_crystal_F_000 381.00 _reflns_d_resolution_high 0.8076 _[local]_cod_data_source_file hy2377Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.14 _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' 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 1 0 0 5119.26 5318.47 45.60 o 2 0 0 732.33 671.41 13.80 o 3 0 0 1734.79 1697.62 26.80 o 4 0 0 265.62 253.60 12.20 o 5 0 0 436.76 457.41 18.20 o 6 0 0 48.46 53.20 9.20 o 7 0 0 841.86 890.21 29.20 o -8 1 0 1088.65 1166.01 36.80 o -7 1 0 5.36 14.80 8.40 o -6 1 0 20.54 27.80 8.20 o -5 1 0 1439.39 1494.65 21.53 o -4 1 0 288.23 258.67 8.12 o -3 1 0 3038.16 2791.62 52.40 o -2 1 0 136.00 129.50 8.20 o -1 1 0 1567.25 1605.22 19.60 o 1 1 0 627.78 665.44 11.90 o 2 1 0 2981.87 2763.30 21.68 o 3 1 0 1338.84 1402.62 22.80 o 4 1 0 1374.45 1455.02 26.60 o 5 1 0 593.01 624.95 14.21 o 6 1 0 378.79 382.20 16.20 o 7 1 0 108.32 107.94 9.61 o -8 2 0 1158.89 1183.82 38.20 o -7 2 0 303.30 308.80 19.20 o -6 2 0 62.91 78.00 11.20 o -5 2 0 299.47 260.20 15.40 o -4 2 0 175.31 172.82 15.60 o -3 2 0 1663.65 1812.20 35.50 o -2 2 0 0.33 12.62 2.61 o -1 2 0 3586.07 3092.15 35.10 o 0 2 0 240.61 216.43 5.60 o 1 2 0 8532.34 8561.72 50.97 o 2 2 0 9.31 4.90 2.16 o 3 2 0 669.31 707.78 22.10 o 4 2 0 730.67 700.43 14.61 o 5 2 0 365.74 357.20 18.00 o 6 2 0 942.43 1042.21 30.60 o 7 2 0 0.70 -0.40 9.00 o -8 3 0 3.58 12.80 9.20 o -7 3 0 251.33 227.00 17.80 o -6 3 0 918.76 924.01 29.80 o -5 3 0 498.35 456.01 19.80 o -4 3 0 2228.58 2095.78 58.40 o -3 3 0 2917.41 3122.23 45.20 o -2 3 0 14.18 52.90 4.17 o -1 3 0 0.47 -1.92 1.92 o 0 3 0 4872.77 4503.06 48.80 o 1 3 0 2069.38 2236.03 33.00 o 2 3 0 1804.94 1880.09 18.87 o 3 3 0 8351.70 8306.08 57.12 o 4 3 0 1880.30 1897.22 37.60 o 5 3 0 629.66 616.01 24.00 o 6 3 0 719.52 742.01 28.20 o 7 3 0 115.89 88.20 15.20 o -8 4 0 4.62 11.20 9.20 o -7 4 0 1190.45 1168.01 36.80 o -6 4 0 1328.36 1332.62 36.60 o -5 4 0 2755.79 2646.76 32.42 o -4 4 0 164.07 174.10 8.82 o -3 4 0 136.32 131.59 17.30 o -2 4 0 2144.72 1940.99 22.41 o -1 4 0 115.69 128.54 15.00 o 0 4 0 4793.37 4700.78 34.74 o 1 4 0 527.09 559.01 18.40 o 2 4 0 3239.20 3173.64 47.60 o 3 4 0 31.07 34.00 8.80 o 4 4 0 1017.26 1023.61 29.80 o 5 4 0 1390.66 1396.02 37.40 o 6 4 0 40.16 57.60 13.40 o -8 5 0 2113.38 2091.03 53.60 o -7 5 0 27.23 21.60 11.00 o -6 5 0 12.53 12.07 6.00 o -5 5 0 1714.18 1665.43 26.45 o -4 5 0 1696.89 1745.12 25.66 o -3 5 0 3895.46 3812.97 37.55 o -2 5 0 722.17 706.11 22.60 o 0 5 0 2224.90 2207.43 39.60 o 1 5 0 79.56 104.80 11.40 o 2 5 0 155.79 166.20 14.20 o 3 5 0 51.45 42.20 10.40 o 4 5 0 1136.69 1118.21 34.20 o 5 5 0 0.38 0.80 10.20 o -8 6 0 431.65 447.01 28.00 o -7 6 0 55.19 70.40 14.20 o -6 6 0 475.37 520.42 16.74 o -5 6 0 226.57 234.72 25.20 o -4 6 0 447.66 495.33 15.13 o -3 6 0 3320.94 3253.52 36.38 o -2 6 0 124.24 132.31 15.50 o -1 6 0 1853.30 1846.22 39.40 o 0 6 0 9.01 6.40 8.20 o 1 6 0 10.11 10.80 8.80 o 2 6 0 7.89 -7.80 7.80 o 3 6 0 1502.56 1555.22 41.00 o 4 6 0 76.11 88.40 14.80 o -7 7 0 95.37 74.40 14.80 o -6 7 0 330.36 324.41 14.98 o -5 7 0 5.97 13.30 8.70 o -4 7 0 1442.34 1405.57 25.45 o -3 7 0 859.76 790.81 27.60 o -2 7 0 1642.59 1617.42 40.00 o -1 7 0 52.65 50.20 11.60 o 0 7 0 15.50 12.40 8.80 o 1 7 0 1070.90 1056.61 34.40 o 2 7 0 39.24 41.00 12.60 o 3 7 0 2157.76 2073.03 50.80 o -6 8 0 94.40 101.46 10.75 o -4 8 0 114.38 112.40 14.60 o -3 8 0 144.65 144.40 16.00 o -2 8 0 2667.95 2858.04 58.80 o -1 8 0 644.55 706.21 29.80 o 0 8 0 3166.68 3046.44 61.00 o 1 8 0 62.27 55.80 14.40 o 2 8 0 16.42 9.40 13.20 o -5 9 0 313.93 324.80 23.40 o -4 9 0 77.01 55.60 13.60 o -3 9 0 609.46 622.61 30.20 o -2 9 0 46.16 54.20 14.40 o -1 9 0 110.65 115.80 17.40 o 0 9 0 1407.89 1423.42 45.60 o -1 -9 1 3005.63 2840.04 63.40 o 0 -9 1 14.84 14.40 11.60 o 1 -9 1 87.78 89.20 15.40 o 2 -9 1 256.46 284.60 22.60 o 3 -9 1 18.78 19.80 11.20 o 4 -9 1 135.90 118.20 16.00 o 5 -9 1 31.43 19.40 11.00 o -3 -8 1 74.75 44.20 15.00 o -2 -8 1 39.92 25.60 12.20 o -1 -8 1 942.24 900.01 33.80 o 0 -8 1 1082.72 1058.41 34.80 o 1 -8 1 1528.66 1606.42 42.60 o 2 -8 1 14.07 23.00 10.40 o 3 -8 1 11.60 21.20 10.00 o 4 -8 1 200.86 202.79 12.16 o 5 -8 1 826.93 850.25 22.23 o 6 -8 1 57.66 54.20 13.20 o -4 -7 1 417.66 399.61 26.20 o -3 -7 1 2.89 1.80 10.40 o -2 -7 1 1246.72 1225.02 36.60 o -1 -7 1 77.98 62.00 11.40 o 0 -7 1 1009.52 1004.21 31.80 o 1 -7 1 273.97 314.40 19.60 o 2 -7 1 113.54 108.40 13.00 o 3 -7 1 785.26 810.54 18.80 o 4 -7 1 31.96 33.10 6.72 o 5 -7 1 480.82 502.63 16.70 o 6 -7 1 7.04 10.60 10.40 o 7 -7 1 1053.27 1056.61 39.20 o -5 -6 1 101.93 123.80 17.60 o -4 -6 1 478.51 495.01 25.80 o -3 -6 1 974.05 915.01 30.80 o -2 -6 1 281.61 230.20 17.00 o -1 -6 1 56.56 65.60 10.80 o 0 -6 1 1472.28 1458.42 34.40 o 1 -6 1 5673.12 5795.84 48.65 o 2 -6 1 11256.18 11323.72 79.53 o 3 -6 1 260.64 245.24 10.95 o 4 -6 1 259.98 251.02 11.78 o 5 -6 1 704.60 765.00 18.90 o 6 -6 1 30.64 21.20 10.40 o 7 -6 1 414.23 408.41 25.40 o -6 -5 1 523.01 527.01 28.00 o -5 -5 1 27.73 13.20 10.60 o -4 -5 1 68.47 76.80 12.40 o -3 -5 1 485.68 467.41 21.40 o -2 -5 1 313.79 312.20 17.40 o -1 -5 1 2792.91 2644.43 43.60 o 0 -5 1 422.37 381.91 9.95 o 1 -5 1 1752.24 1764.15 39.80 o 2 -5 1 5687.47 5593.51 46.24 o 3 -5 1 870.75 916.14 17.41 o 4 -5 1 1822.78 1681.79 24.97 o 5 -5 1 83.97 47.70 6.87 o 6 -5 1 337.17 333.60 21.20 o 7 -5 1 229.52 204.80 19.40 o 8 -5 1 238.57 233.00 21.40 o -6 -4 1 1853.48 1943.82 46.60 o -5 -4 1 74.07 68.20 12.20 o -4 -4 1 262.82 297.60 18.20 o -3 -4 1 328.39 354.60 17.60 o -2 -4 1 178.58 201.52 10.50 o -1 -4 1 2290.27 2377.35 57.50 o 0 -4 1 503.21 484.68 10.16 o 1 -4 1 2411.37 2263.62 23.25 o 2 -4 1 488.45 467.34 10.85 o 3 -4 1 2655.15 2533.47 27.65 o 4 -4 1 1024.49 1019.43 18.20 o 5 -4 1 45.18 33.58 6.05 o 6 -4 1 1460.94 1353.82 37.60 o 7 -4 1 23.23 22.40 10.00 o 8 -4 1 16.13 12.80 10.80 o -7 -3 1 862.15 904.41 32.80 o -6 -3 1 3.34 8.80 9.00 o -5 -3 1 276.81 281.20 17.40 o -4 -3 1 3361.45 3451.74 34.77 o -3 -3 1 234.19 261.49 9.20 o -2 -3 1 133.04 108.66 5.87 o -1 -3 1 3507.41 4033.34 30.87 o 0 -3 1 341.95 447.77 9.00 o 1 -3 1 513.49 548.02 9.68 o 2 -3 1 2560.25 2423.94 23.29 o 3 -3 1 4769.53 4884.21 49.68 o 4 -3 1 1387.16 1393.56 14.93 o 5 -3 1 4001.52 3968.05 62.40 o 6 -3 1 585.85 566.01 24.20 o 7 -3 1 47.93 59.00 12.00 o 8 -3 1 423.60 403.61 24.80 o -7 -2 1 544.26 617.81 26.40 o -6 -2 1 11.03 6.80 8.20 o -5 -2 1 3088.81 3110.99 34.65 o -4 -2 1 895.82 890.94 16.26 o -3 -2 1 1759.95 1803.43 20.78 o -2 -2 1 37.81 30.67 3.32 o -1 -2 1 616.93 682.98 9.68 o 0 -2 1 846.62 772.52 10.03 o 1 -2 1 197.77 181.40 8.20 o 2 -2 1 18478.10 17930.84 81.29 o 3 -2 1 665.30 687.19 11.77 o 4 -2 1 2692.21 2701.88 33.60 o 5 -2 1 1542.89 1547.60 22.67 o 6 -2 1 1162.74 1166.01 33.60 o 7 -2 1 1780.28 1868.42 45.60 o 8 -2 1 22.47 17.80 10.80 o -8 -1 1 918.16 960.61 32.80 o -7 -1 1 744.88 721.27 19.22 o -6 -1 1 1943.32 1881.02 41.80 o -5 -1 1 575.03 578.21 21.40 o -4 -1 1 40.53 43.00 6.80 o -3 -1 1 3336.31 3133.04 40.40 o -2 -1 1 3788.54 3599.45 39.00 o -1 -1 1 5153.79 5514.67 48.80 o 0 -1 1 1552.11 1660.02 19.60 o 1 -1 1 525.28 569.81 11.60 o 2 -1 1 1682.91 1456.88 15.60 o 3 -1 1 612.78 686.18 12.22 o 4 -1 1 1271.02 1117.45 33.70 o 5 -1 1 521.64 561.80 14.39 o 6 -1 1 499.34 504.41 22.20 o 7 -1 1 204.99 198.00 16.60 o 8 -1 1 131.35 150.60 16.60 o -8 0 1 257.10 270.80 21.40 o -7 0 1 18.08 20.60 9.60 o -6 0 1 2714.99 2778.04 47.80 o -5 0 1 564.23 546.61 18.80 o -4 0 1 1797.35 1668.42 29.40 o -3 0 1 1265.24 1372.02 23.20 o -2 0 1 2116.06 2028.83 25.20 o -1 0 1 13806.21 15225.59 118.00 o 0 0 1 276.33 346.20 6.40 o 1 0 1 6035.34 5891.66 37.31 o 2 0 1 1046.13 1001.75 15.40 o 3 0 1 229.60 170.80 9.80 o 4 0 1 143.88 184.98 8.34 o 5 0 1 1546.31 1666.07 24.89 o 6 0 1 104.50 101.55 13.40 o 7 0 1 103.38 119.40 13.60 o -8 1 1 3.01 19.00 10.60 o -7 1 1 69.20 68.00 11.00 o -6 1 1 206.14 215.80 15.20 o -5 1 1 37.16 39.00 7.40 o -4 1 1 3854.94 3660.45 47.80 o -3 1 1 1966.24 1709.02 27.00 o -2 1 1 16019.38 16119.75 89.23 o -1 1 1 787.42 826.06 9.00 o 0 1 1 9.95 14.60 2.80 o 1 1 1 1730.81 1680.19 13.90 o 2 1 1 56.55 43.05 3.40 o 3 1 1 903.18 847.23 12.94 o 4 1 1 75.99 76.94 6.40 o 5 1 1 5099.43 5108.14 44.55 o 6 1 1 816.55 801.01 29.20 o 7 1 1 280.10 305.20 22.00 o -8 2 1 45.89 37.00 10.80 o -7 2 1 63.84 44.00 10.00 o -6 2 1 63.15 51.20 9.60 o -5 2 1 1278.64 1186.42 29.00 o -4 2 1 2.56 1.60 3.11 o -3 2 1 2171.81 2066.27 41.60 o -2 2 1 6306.79 6616.42 78.90 o -1 2 1 758.42 736.86 9.61 o 0 2 1 12624.63 12870.16 104.60 o 1 2 1 2436.92 2500.63 32.00 o 2 2 1 7567.62 7479.90 71.80 o 3 2 1 390.57 444.12 9.75 o 4 2 1 166.95 183.60 13.40 o 5 2 1 18.18 21.80 8.00 o 6 2 1 1.93 -1.40 8.20 o 7 2 1 329.78 374.20 24.80 o -8 3 1 823.03 880.81 32.80 o -7 3 1 105.88 95.20 12.80 o -6 3 1 902.69 835.61 27.60 o -5 3 1 580.67 543.86 14.39 o -4 3 1 1.64 3.53 3.39 o -3 3 1 1550.84 1417.33 19.02 o -2 3 1 84.93 66.55 4.60 o -1 3 1 3976.54 3811.61 43.20 o 0 3 1 409.12 440.61 14.40 o 1 3 1 341.30 320.00 13.40 o 2 3 1 9665.91 9777.32 94.40 o 3 3 1 4526.44 4566.26 58.40 o 4 3 1 1298.65 1237.42 30.40 o 5 3 1 489.87 480.01 22.00 o 6 3 1 94.00 75.60 13.80 o -8 4 1 1809.83 1888.62 49.00 o -7 4 1 304.77 285.20 19.20 o -6 4 1 1311.32 1354.33 46.10 o -5 4 1 18.42 17.08 5.07 o -4 4 1 601.77 588.02 14.28 o -3 4 1 16.66 14.29 3.87 o -2 4 1 26.86 17.55 3.44 o -1 4 1 3523.19 3610.83 29.69 o 0 4 1 709.52 760.81 21.60 o 1 4 1 3642.36 3382.44 48.40 o 2 4 1 418.19 446.41 18.60 o 3 4 1 12.95 18.60 8.40 o 4 4 1 536.65 569.81 24.00 o 5 4 1 1.12 -1.60 9.20 o -8 5 1 84.77 91.60 15.60 o -7 5 1 322.93 329.40 21.00 o -6 5 1 356.42 366.15 16.10 o -5 5 1 406.47 456.15 14.64 o -4 5 1 804.01 848.62 34.60 o -3 5 1 197.35 205.36 9.30 o -2 5 1 699.09 678.90 13.79 o -1 5 1 33.03 35.00 8.20 o 0 5 1 2423.58 2454.43 43.60 o 1 5 1 5.07 -3.00 7.40 o 2 5 1 9.91 9.20 8.20 o 3 5 1 2389.80 2338.23 47.40 o 4 5 1 1056.68 1022.81 33.00 o 5 5 1 1514.25 1469.02 41.80 o -8 6 1 3.56 1.60 11.20 o -7 6 1 532.71 554.82 18.72 o -6 6 1 123.55 99.23 12.90 o -5 6 1 1250.23 1184.82 23.26 o -4 6 1 89.97 98.18 10.80 o -3 6 1 1214.63 1240.60 25.10 o -2 6 1 369.65 371.20 19.60 o -1 6 1 258.42 262.20 17.40 o 0 6 1 117.35 155.40 14.80 o 1 6 1 3.45 5.00 8.40 o 2 6 1 3733.53 3559.25 61.00 o 3 6 1 2.22 -5.00 9.60 o 4 6 1 13.74 15.60 12.20 o -7 7 1 58.78 73.64 9.75 o -6 7 1 260.38 280.69 14.35 o -5 7 1 1089.27 1081.47 39.90 o -4 7 1 707.82 718.01 27.80 o -3 7 1 1646.93 1715.82 42.00 o -2 7 1 232.09 241.00 18.60 o -1 7 1 561.88 534.61 25.20 o 0 7 1 18.74 22.00 10.20 o 1 7 1 118.28 120.60 15.60 o 2 7 1 952.73 1023.81 36.20 o 3 7 1 368.15 342.00 25.60 o -6 8 1 2459.71 2419.03 54.80 o -5 8 1 792.22 847.41 32.60 o -4 8 1 57.00 41.60 12.20 o -3 8 1 752.85 803.21 32.20 o -2 8 1 149.33 166.40 17.80 o -1 8 1 2779.37 2709.03 58.80 o 0 8 1 4.38 8.40 11.80 o 1 8 1 138.06 148.60 18.80 o -5 9 1 7.58 -1.60 11.20 o -4 9 1 502.05 596.41 30.60 o -3 9 1 42.95 36.20 13.60 o -2 9 1 1035.81 1090.81 40.60 o -1 9 1 1.25 3.60 12.20 o 2 -10 2 274.64 317.60 25.40 o -1 -9 2 7.41 22.20 12.40 o 0 -9 2 215.14 216.00 20.00 o 1 -9 2 841.20 803.61 32.80 o 2 -9 2 8.00 6.40 10.80 o 3 -9 2 2.56 0.40 9.80 o 4 -9 2 90.41 82.60 14.00 o 5 -9 2 1242.94 1167.21 41.00 o -3 -8 2 758.69 754.01 33.20 o -2 -8 2 260.30 237.20 19.40 o -1 -8 2 166.27 138.20 16.20 o 0 -8 2 3.68 17.40 10.40 o 1 -8 2 226.56 234.80 18.40 o 2 -8 2 156.73 179.40 16.40 o 3 -8 2 1004.47 1022.96 22.76 o 4 -8 2 2873.36 2910.30 39.61 o 5 -8 2 41.24 45.40 12.80 o 6 -8 2 160.85 160.60 19.80 o -4 -7 2 641.54 594.81 29.20 o -3 -7 2 352.20 354.20 22.60 o -2 -7 2 381.29 375.80 21.40 o -1 -7 2 1321.35 1239.22 34.00 o 0 -7 2 74.10 92.20 12.40 o 1 -7 2 675.97 690.61 25.40 o 2 -7 2 154.88 162.40 9.89 o 3 -7 2 454.72 489.24 15.24 o 4 -7 2 406.22 433.33 22.30 o 5 -7 2 82.04 86.80 14.20 o 6 -7 2 1798.25 1879.42 52.00 o 7 -7 2 79.72 71.60 16.20 o -5 -6 2 8.71 2.20 11.00 o -4 -6 2 2478.20 2563.03 53.20 o -3 -6 2 180.87 223.60 17.40 o -2 -6 2 2620.75 2549.23 47.40 o -1 -6 2 151.49 133.00 13.00 o 0 -6 2 1160.56 1160.99 21.70 o 1 -6 2 7188.21 6902.03 91.30 o 2 -6 2 621.37 613.34 15.26 o 3 -6 2 181.17 161.68 12.80 o 4 -6 2 153.11 139.97 9.36 o 5 -6 2 551.01 588.81 26.80 o 6 -6 2 105.75 100.00 15.60 o 7 -6 2 42.92 38.60 13.60 o -6 -5 2 25.55 20.00 12.20 o -5 -5 2 384.41 348.00 22.20 o -4 -5 2 328.35 311.00 19.20 o -3 -5 2 616.80 610.21 23.60 o -2 -5 2 4511.50 4370.47 39.63 o -1 -5 2 2960.71 3004.44 30.67 o 0 -5 2 1307.99 1314.96 20.80 o 1 -5 2 1475.15 1464.80 20.50 o 2 -5 2 61.65 54.87 5.58 o 3 -5 2 946.61 905.50 17.11 o 4 -5 2 1.76 4.82 4.61 o 5 -5 2 307.15 330.20 20.40 o 6 -5 2 16.53 8.20 9.80 o 7 -5 2 1911.89 1860.42 50.00 o -7 -4 2 545.36 593.41 29.00 o -6 -4 2 0.29 -6.60 9.40 o -5 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