#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208114.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_2208114_Fobs loop_ _publ_author_name 'Zhao, Qi-Hua' 'Du, Lin' 'Fang, Rui-Bing' _publ_section_title ; Di-\m-phosphonomethylcarboxylato-bis[(1,10-phenanthroline)copper(II)] dihydrate ; _journal_coeditor_code LH6568 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m219 _journal_page_last m221 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.576 _cell_angle_beta 104.185 _cell_angle_gamma 105.028 _cell_length_a 8.1701 _cell_length_b 8.6157 _cell_length_c 11.6975 _exptl_crystal_F_000 402.00 _reflns_d_resolution_high 0.7169 _[local]_cod_data_source_file lh6568Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.62 _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 0 145.44 142.08 2.22 o 2 0 0 4926.93 4892.63 66.43 o 3 0 0 92.91 73.36 1.36 o 4 0 0 2315.75 2453.01 28.70 o 5 0 0 380.61 366.42 6.10 o 6 0 0 852.18 796.14 12.06 o 7 0 0 39.84 39.69 2.08 o 8 0 0 17.48 13.33 1.99 o 9 0 0 240.70 236.20 7.28 o -9 1 0 11.30 11.24 3.06 o -8 1 0 90.23 95.73 3.29 o -7 1 0 8.85 6.68 1.43 o -6 1 0 269.47 245.46 4.67 o -5 1 0 739.51 695.70 8.81 o -4 1 0 3261.30 3188.00 52.86 o -3 1 0 88.59 94.26 3.64 o -2 1 0 360.72 340.22 4.97 o -1 1 0 2385.46 2400.67 47.98 o 0 1 0 596.65 937.48 21.37 o 1 1 0 1233.98 1244.52 21.47 o 2 1 0 2762.07 2860.73 38.64 o 3 1 0 3139.25 3406.39 46.05 o 4 1 0 59.97 40.42 1.53 o 5 1 0 1136.57 1164.51 19.92 o 6 1 0 94.46 88.55 2.84 o 7 1 0 124.57 136.54 4.10 o 8 1 0 22.06 21.62 2.32 o 9 1 0 96.50 98.59 8.28 o -10 2 0 67.25 65.03 4.70 o -9 2 0 17.69 21.03 2.94 o -8 2 0 481.86 482.92 10.57 o -7 2 0 2.25 1.88 1.25 o -6 2 0 307.90 335.35 4.90 o -5 2 0 5373.59 5515.36 63.80 o -4 2 0 1134.12 1116.32 13.41 o -3 2 0 654.89 596.14 7.32 o -2 2 0 13612.12 13195.68 224.62 o -1 2 0 5246.57 4937.61 66.78 o 0 2 0 203.03 162.47 2.19 o 1 2 0 2391.24 2160.39 25.06 o 2 2 0 563.79 523.73 6.50 o 3 2 0 1163.66 1218.35 17.17 o 4 2 0 1012.45 989.72 14.40 o 5 2 0 28.77 35.49 1.81 o 6 2 0 618.44 632.93 10.24 o 7 2 0 77.60 81.54 4.85 o 8 2 0 23.05 21.80 3.83 o -10 3 0 28.51 29.70 5.68 o -9 3 0 304.66 310.15 8.17 o -8 3 0 53.58 54.68 6.85 o -7 3 0 205.99 200.79 6.57 o -6 3 0 144.22 134.66 2.63 o -5 3 0 44.99 44.31 1.37 o -4 3 0 737.94 741.56 9.16 o -3 3 0 2036.09 2054.42 23.98 o -2 3 0 4444.36 4461.79 82.18 o -1 3 0 69.07 45.66 1.07 o 0 3 0 595.02 479.34 6.64 o 1 3 0 192.70 179.95 2.64 o 2 3 0 1554.85 1638.47 19.37 o 3 3 0 261.42 298.07 8.14 o 4 3 0 734.41 751.09 11.41 o 5 3 0 183.36 173.17 9.86 o 6 3 0 1843.77 1794.92 28.39 o 7 3 0 1.65 0.99 2.00 o 8 3 0 3.99 0.95 2.86 o -10 4 0 2.04 1.63 3.12 o -9 4 0 34.63 32.22 3.14 o -8 4 0 57.15 60.38 3.23 o -7 4 0 1170.71 1181.91 17.28 o -6 4 0 24.96 24.35 1.83 o -5 4 0 3.03 3.90 0.79 o -4 4 0 32.91 51.22 1.40 o -3 4 0 1314.51 1416.24 33.17 o -2 4 0 1321.06 1313.83 15.57 o -1 4 0 10.33 11.57 0.65 o 0 4 0 713.94 618.68 7.72 o 1 4 0 2676.96 2708.47 31.64 o 2 4 0 1342.71 1261.23 17.89 o 3 4 0 52.78 49.36 2.13 o 4 4 0 1.64 1.37 1.21 o 5 4 0 811.22 760.85 17.03 o 6 4 0 145.11 140.40 6.01 o 7 4 0 150.16 141.89 4.66 o -10 5 0 31.30 32.41 3.80 o -9 5 0 76.53 78.89 4.13 o -8 5 0 770.28 784.50 12.81 o -7 5 0 175.91 168.48 4.00 o -6 5 0 380.21 382.86 9.01 o -5 5 0 121.52 110.30 2.80 o -4 5 0 728.49 758.31 11.84 o -3 5 0 302.25 288.11 4.08 o -2 5 0 811.36 805.27 9.93 o -1 5 0 56.00 54.30 1.39 o 0 5 0 46.19 43.09 2.63 o 1 5 0 2320.09 2301.86 27.19 o 2 5 0 40.56 43.69 1.90 o 3 5 0 27.50 31.15 2.32 o 4 5 0 61.92 66.16 2.63 o 5 5 0 99.03 103.80 3.66 o 6 5 0 307.11 316.07 9.02 o -10 6 0 0.61 -1.90 5.47 o -9 6 0 4.78 8.18 4.38 o -8 6 0 237.62 225.14 7.94 o -7 6 0 216.00 215.34 6.10 o -6 6 0 190.31 195.53 7.59 o -5 6 0 141.67 136.71 4.32 o -4 6 0 9.38 8.48 1.57 o -3 6 0 1414.30 1390.71 19.98 o -2 6 0 417.94 398.50 6.64 o -1 6 0 722.60 743.73 16.69 o 0 6 0 40.82 35.28 1.70 o 1 6 0 398.85 378.80 8.41 o 2 6 0 844.17 867.27 33.05 o 3 6 0 338.48 352.86 8.62 o 4 6 0 191.83 191.94 8.46 o 5 6 0 14.37 14.67 2.99 o -10 7 0 0.25 1.22 5.60 o -9 7 0 116.73 120.45 6.10 o -8 7 0 55.22 56.26 3.76 o -7 7 0 296.39 281.22 9.75 o -6 7 0 14.33 9.59 2.25 o -5 7 0 118.69 123.85 4.45 o -4 7 0 291.57 267.20 11.94 o -3 7 0 34.92 30.74 1.67 o -2 7 0 446.49 449.39 7.59 o -1 7 0 210.88 212.25 4.46 o 0 7 0 7.47 8.77 1.46 o 1 7 0 144.29 136.02 4.73 o 2 7 0 595.65 619.37 13.20 o 3 7 0 0.92 2.35 2.57 o 4 7 0 277.82 290.70 8.76 o 5 7 0 19.21 18.46 6.42 o -9 8 0 1.90 3.10 3.42 o -8 8 0 96.67 95.40 4.66 o -7 8 0 5.56 6.05 2.70 o -6 8 0 416.44 409.36 9.78 o -5 8 0 233.41 214.71 6.30 o -4 8 0 109.89 109.89 4.73 o -3 8 0 424.90 420.43 9.54 o -2 8 0 1472.91 1455.70 21.40 o -1 8 0 129.78 135.09 3.69 o 0 8 0 380.02 407.01 9.50 o 1 8 0 192.62 193.62 7.67 o 2 8 0 9.90 9.81 2.69 o 3 8 0 347.14 353.23 9.57 o -8 9 0 4.14 3.28 3.19 o -7 9 0 296.29 301.31 16.84 o -6 9 0 170.50 169.95 6.07 o -5 9 0 4.70 8.41 2.52 o -4 9 0 15.02 17.92 2.66 o -3 9 0 330.48 334.98 8.43 o -2 9 0 77.59 79.63 3.98 o -1 9 0 664.07 690.91 14.52 o 0 9 0 91.61 96.71 4.72 o 1 9 0 138.52 131.12 5.82 o 2 9 0 55.01 52.87 4.43 o -7 10 0 155.48 165.20 6.74 o -6 10 0 5.75 3.89 4.98 o -5 10 0 283.36 267.62 10.31 o -4 10 0 3.50 2.59 2.91 o -3 10 0 60.06 60.19 3.96 o -2 10 0 41.34 39.89 6.06 o -1 10 0 531.22 518.25 18.38 o 0 10 0 145.19 151.93 7.80 o 3 -11 1 35.44 31.51 5.25 o 4 -11 1 1.12 9.71 4.62 o -1 -10 1 300.26 342.41 13.35 o 0 -10 1 38.67 43.22 3.91 o 1 -10 1 4.20 6.51 2.87 o 2 -10 1 25.49 24.39 3.35 o 3 -10 1 13.32 14.42 3.01 o 4 -10 1 289.27 286.44 8.20 o 5 -10 1 27.91 33.89 5.83 o 6 -10 1 15.84 16.30 3.43 o 7 -10 1 17.60 15.64 3.69 o -2 -9 1 158.68 158.18 6.47 o -1 -9 1 1.22 1.70 2.82 o 0 -9 1 1049.09 1064.83 21.48 o 1 -9 1 6.89 6.89 1.88 o 2 -9 1 409.05 396.11 7.42 o 3 -9 1 26.51 24.36 2.79 o 4 -9 1 46.50 52.27 3.47 o 5 -9 1 144.04 140.11 5.40 o 6 -9 1 263.46 247.67 7.33 o 7 -9 1 7.74 6.69 2.87 o 8 -9 1 5.13 3.84 3.31 o -4 -8 1 116.83 112.05 5.54 o -3 -8 1 25.64 26.10 3.37 o -2 -8 1 84.55 97.83 4.65 o -1 -8 1 586.44 578.73 12.56 o 0 -8 1 33.91 36.71 3.59 o 1 -8 1 348.44 331.15 6.29 o 2 -8 1 1095.53 1087.44 17.83 o 3 -8 1 179.09 170.21 5.54 o 4 -8 1 24.11 20.46 4.21 o 5 -8 1 1335.02 1256.14 23.68 o 6 -8 1 174.39 161.74 5.49 o 7 -8 1 97.80 98.61 4.64 o 8 -8 1 10.67 8.30 3.08 o 9 -8 1 45.38 56.41 4.47 o -5 -7 1 405.02 418.90 14.66 o -4 -7 1 140.98 142.70 5.72 o -3 -7 1 875.96 871.66 33.25 o -2 -7 1 108.36 105.57 4.34 o -1 -7 1 178.26 178.74 5.32 o 0 -7 1 800.31 786.83 12.18 o 1 -7 1 1502.14 1418.75 20.63 o 2 -7 1 5.86 4.99 1.78 o 3 -7 1 221.63 230.45 6.99 o 4 -7 1 59.78 60.76 2.96 o 5 -7 1 550.66 520.75 11.04 o 6 -7 1 192.98 184.27 5.74 o 7 -7 1 159.34 154.73 5.29 o 8 -7 1 6.83 7.61 2.80 o 9 -7 1 27.03 25.65 3.87 o -6 -6 1 6.48 11.09 3.42 o -5 -6 1 30.47 27.25 4.47 o -4 -6 1 95.54 96.01 6.01 o -3 -6 1 1858.74 1855.47 33.86 o -2 -6 1 73.27 71.44 3.39 o -1 -6 1 335.16 319.28 5.71 o 0 -6 1 1569.69 1497.26 21.48 o 1 -6 1 614.31 619.34 14.78 o 2 -6 1 1341.98 1304.12 18.79 o 3 -6 1 486.60 491.31 7.88 o 4 -6 1 335.28 344.98 8.15 o 5 -6 1 4.99 4.71 2.09 o 6 -6 1 728.91 721.80 14.33 o 7 -6 1 0.13 -1.04 1.83 o 8 -6 1 220.61 227.78 6.72 o 9 -6 1 15.50 13.32 4.87 o 10 -6 1 11.30 10.22 6.12 o -7 -5 1 492.08 490.20 9.48 o -6 -5 1 5.24 5.95 2.15 o -5 -5 1 102.50 91.84 7.55 o -4 -5 1 439.56 455.69 7.81 o -3 -5 1 218.33 214.12 5.39 o -2 -5 1 1563.79 1599.99 26.39 o -1 -5 1 470.64 486.94 6.42 o 0 -5 1 393.91 399.70 6.41 o 1 -5 1 409.88 406.59 5.32 o 2 -5 1 409.76 361.52 4.83 o 3 -5 1 42.76 42.59 1.26 o 4 -5 1 289.85 286.67 6.16 o 5 -5 1 75.65 71.37 2.21 o 6 -5 1 215.80 215.66 4.31 o 7 -5 1 317.30 312.12 5.89 o 8 -5 1 347.97 351.31 8.33 o 9 -5 1 85.31 96.15 5.68 o 10 -5 1 1.84 4.31 3.36 o -8 -4 1 299.27 306.28 12.56 o -7 -4 1 0.03 0.11 2.03 o -6 -4 1 695.79 686.24 14.97 o -5 -4 1 23.07 26.15 1.86 o -4 -4 1 163.37 177.06 3.97 o -3 -4 1 311.98 302.40 5.37 o -2 -4 1 1402.88 1289.72 15.48 o -1 -4 1 30.65 36.82 1.12 o 0 -4 1 155.73 136.22 2.15 o 1 -4 1 995.39 996.56 11.93 o 2 -4 1 15.92 12.90 0.62 o 3 -4 1 2352.93 2351.24 27.50 o 4 -4 1 79.95 69.21 1.75 o 5 -4 1 37.00 31.82 1.21 o 6 -4 1 934.13 923.22 16.99 o 7 -4 1 511.98 519.62 8.56 o 8 -4 1 19.09 20.12 2.55 o 9 -4 1 45.48 54.84 6.42 o 10 -4 1 31.94 37.04 3.97 o -8 -3 1 92.09 105.27 4.12 o -7 -3 1 390.21 409.30 7.80 o -6 -3 1 1473.21 1453.04 21.25 o -5 -3 1 60.20 69.07 2.90 o -4 -3 1 171.61 187.81 3.99 o -3 -3 1 2137.09 2060.51 28.40 o -2 -3 1 10.91 16.58 1.89 o -1 -3 1 925.89 939.65 11.27 o 0 -3 1 73.65 110.71 1.73 o 1 -3 1 107.86 107.02 2.04 o 2 -3 1 547.27 608.68 13.56 o 3 -3 1 1413.85 1401.54 16.57 o 4 -3 1 48.18 47.45 1.33 o 5 -3 1 40.85 37.04 1.42 o 6 -3 1 1441.80 1459.19 17.75 o 7 -3 1 241.29 235.88 4.73 o 8 -3 1 189.32 187.04 5.71 o 9 -3 1 63.05 60.20 4.77 o 10 -3 1 182.92 173.18 8.81 o -9 -2 1 21.01 20.63 2.84 o -8 -2 1 59.18 59.31 3.07 o -7 -2 1 511.45 472.91 8.40 o -6 -2 1 22.64 23.29 1.74 o -5 -2 1 449.20 417.62 7.01 o -4 -2 1 252.83 259.14 4.63 o -3 -2 1 2404.83 2404.17 32.87 o -2 -2 1 1610.96 1657.47 22.90 o -1 -2 1 2080.29 2154.52 48.05 o 0 -2 1 58.84 55.85 2.42 o 1 -2 1 180.49 172.93 4.97 o 2 -2 1 781.88 708.74 8.48 o 3 -2 1 1010.62 1110.90 13.22 o 4 -2 1 1419.07 1317.70 15.77 o 5 -2 1 99.15 123.02 2.64 o 6 -2 1 5.06 6.68 1.14 o 7 -2 1 423.41 437.10 7.48 o 8 -2 1 109.04 118.80 3.63 o 9 -2 1 5.22 1.69 2.55 o 10 -2 1 33.22 31.35 5.27 o -9 -1 1 78.81 86.08 4.76 o -8 -1 1 341.94 330.13 6.68 o -7 -1 1 9.05 9.65 1.62 o -6 -1 1 830.16 815.80 12.43 o -5 -1 1 193.41 157.94 3.41 o -4 -1 1 2236.29 2231.69 30.65 o -3 -1 1 18.17 19.91 0.96 o -2 -1 1 5606.54 5670.77 76.83 o -1 -1 1 1173.45 1038.26 14.16 o 0 -1 1 5253.58 4871.67 112.15 o 1 -1 1 2377.04 2188.58 28.48 o 2 -1 1 92.01 87.55 1.39 o 3 -1 1 25.89 16.31 0.68 o 4 -1 1 1125.62 1076.21 13.00 o 5 -1 1 129.03 132.89 2.42 o 6 -1 1 2.94 2.68 1.12 o 7 -1 1 331.72 327.63 6.14 o 8 -1 1 25.97 23.80 2.17 o 9 -1 1 582.86 550.47 16.61 o -10 0 1 100.70 114.53 8.62 o -9 0 1 5.02 2.27 2.58 o -8 0 1 239.62 233.49 5.17 o -7 0 1 137.76 141.48 3.61 o -6 0 1 993.79 953.43 14.09 o -5 0 1 28.60 31.40 1.42 o -4 0 1 898.43 876.77 10.67 o -3 0 1 161.32 134.09 2.02 o -2 0 1 711.15 754.09 10.50 o -1 0 1 15215.78 11055.23 283.44 o 0 0 1 381.93 420.01 9.01 o 1 0 1 72.29 134.55 1.87 o 2 0 1 1208.92 1397.56 16.37 o 3 0 1 8574.47 8137.70 94.42 o 4 0 1 1746.70 1899.82 22.40 o 5 0 1 1028.66 1039.40 15.07 o 6 0 1 8.99 9.69 1.36 o 7 0 1 2.40 2.77 1.49 o 8 0 1 297.48 291.53 7.72 o 9 0 1 128.16 132.70 5.39 o -10 1 1 131.76 133.74 7.22 o -9 1 1 23.84 27.79 3.25 o -8 1 1 68.71 71.28 3.69 o -7 1 1 359.17 389.33 6.82 o -6 1 1 44.38 42.61 2.52 o -5 1 1 4211.20 4270.81 49.66 o -4 1 1 16.97 20.44 0.81 o -3 1 1 4.57 3.69 0.48 o -2 1 1 1828.44 1722.79 22.21 o -1 1 1 6288.21 5701.80 173.84 o 0 1 1 43.90 29.75 1.21 o 1 1 1 359.56 326.44 4.78 o 2 1 1 1012.43 1036.67 12.32 o 3 1 1 4.53 2.66 0.46 o 4 1 1 1120.58 1070.23 15.38 o 5 1 1 429.92 422.21 7.03 o 6 1 1 6.23 2.48 1.32 o 7 1 1 136.35 119.85 3.67 o 8 1 1 264.79 252.88 6.99 o 9 1 1 29.53 32.36 5.00 o -10 2 1 5.47 1.36 2.96 o -9 2 1 125.96 121.06 5.18 o -8 2 1 15.65 17.85 2.56 o -7 2 1 3.78 5.39 2.07 o -6 2 1 1448.47 1524.67 18.45 o -5 2 1 1401.21 1385.52 16.64 o -4 2 1 560.11 574.43 7.19 o -3 2 1 108.41 98.01 1.63 o -2 2 1 32263.48 25870.23 1309.72 o -1 2 1 4946.63 5084.55 81.79 o 0 2 1 11770.28 10350.14 375.52 o 1 2 1 3126.38 3020.70 36.97 o 2 2 1 8654.43 8597.42 99.90 o 3 2 1 199.77 180.23 4.87 o 4 2 1 2261.66 2156.28 29.98 o 5 2 1 514.51 465.71 7.79 o 6 2 1 311.30 293.81 5.83 o 7 2 1 131.19 120.67 3.96 o 8 2 1 10.15 9.21 2.73 o -10 3 1 128.90 136.03 5.96 o -9 3 1 250.94 237.87 6.89 o -8 3 1 18.57 20.13 2.49 o -7 3 1 51.55 58.66 2.25 o -6 3 1 801.67 806.04 12.03 o -5 3 1 36.02 28.76 1.28 o -4 3 1 1852.05 1738.67 20.53 o -3 3 1 191.67 213.80 4.12 o -2 3 1 723.38 713.36 9.98 o -1 3 1 2019.00 2165.15 25.24 o 0 3 1 590.41 552.43 6.88 o 1 3 1 2690.82 2903.87 33.77 o 2 3 1 431.84 404.02 5.36 o 3 3 1 427.73 423.76 8.52 o 4 3 1 138.23 162.08 3.67 o 5 3 1 552.85 572.40 12.82 o 6 3 1 265.55 257.66 7.14 o 7 3 1 32.31 32.56 3.19 o 8 3 1 73.42 80.62 6.69 o -10 4 1 190.65 199.47 13.47 o -9 4 1 66.32 66.17 4.60 o -8 4 1 381.77 396.92 9.08 o -7 4 1 270.81 272.30 5.26 o -6 4 1 1.97 2.30 1.12 o -5 4 1 241.29 217.31 4.10 o -4 4 1 6782.21 7005.39 80.88 o -3 4 1 4031.00 4131.65 47.81 o -2 4 1 1572.23 1599.50 18.90 o -1 4 1 340.46 340.49 4.55 o 1 4 1 2474.15 2536.11 29.77 o 2 4 1 0.35 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