#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207326.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_2207326_Fobs loop_ _publ_author_name 'Almeida Paz, Filipe A.' 'Shi, Fa-Nian' 'Trindade, Tito' 'Klinowski, Jacek' 'Rocha, Jo\~ao' _publ_section_title ; [Hydrogen N-(phosphonomethyl)iminodiacetato](1,10-phenanthroline)copper(II) trihydrate: a low-temperature redetermination ; _journal_coeditor_code RN6059 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2247 _journal_page_last m2250 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.984 _cell_angle_beta 85.042 _cell_angle_gamma 78.400 _cell_length_a 7.5714 _cell_length_b 10.6965 _cell_length_c 13.0474 _exptl_crystal_F_000 538.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file rn6059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JK0520 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.68 _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 2 0 0 4.99 21.06 1.29 o 3 0 0 69.57 68.93 2.88 o 4 0 0 2660.59 2714.63 38.87 o 5 0 0 887.34 918.10 19.52 o 6 0 0 771.11 800.11 22.35 o 8 0 0 538.83 561.91 28.90 o 9 0 0 485.36 457.27 29.14 o -9 1 0 23.42 55.91 31.09 o -8 1 0 361.29 359.53 28.02 o -7 1 0 1019.04 1024.38 41.82 o -6 1 0 1749.01 1826.76 76.97 o -5 1 0 80.37 94.49 6.79 o -4 1 0 201.79 233.29 6.22 o -3 1 0 473.29 584.80 11.63 o -2 1 0 374.47 359.35 6.41 o -1 1 0 2236.07 2119.02 46.33 o 2 1 0 5411.36 5362.09 114.33 o 3 1 0 33.48 20.56 1.70 o 4 1 0 23.25 13.49 1.69 o 5 1 0 1530.34 1582.73 32.13 o 6 1 0 999.70 1028.13 34.68 o 7 1 0 1373.60 1499.52 55.50 o 8 1 0 345.48 384.85 30.15 o 9 1 0 87.18 104.13 11.87 o -9 2 0 61.64 60.51 19.99 o -8 2 0 9.32 21.02 7.53 o -7 2 0 201.30 176.82 19.87 o -6 2 0 891.21 862.46 33.91 o -5 2 0 343.98 311.04 15.17 o -4 2 0 1714.16 1644.45 31.17 o -3 2 0 556.08 571.98 9.80 o -2 2 0 361.23 331.42 5.69 o -1 2 0 81.22 64.13 3.37 o 0 2 0 8182.04 7335.92 189.27 o 1 2 0 2043.34 2095.17 62.32 o 2 2 0 332.85 405.23 10.15 o 3 2 0 1280.71 1385.65 24.38 o 4 2 0 188.59 203.94 7.86 o 5 2 0 16.67 13.67 3.70 o 6 2 0 269.17 284.29 14.34 o 7 2 0 37.69 47.61 4.60 o 8 2 0 0.21 -5.57 8.82 o 9 2 0 106.24 107.74 10.38 o -8 3 0 16.32 25.37 17.60 o -7 3 0 615.50 637.63 41.59 o -6 3 0 124.05 115.35 10.23 o -5 3 0 135.36 139.08 8.50 o -4 3 0 300.42 325.48 9.62 o -3 3 0 28.00 32.53 2.64 o -2 3 0 23.88 32.83 2.12 o -1 3 0 1.13 1.64 1.41 o 0 3 0 3.16 2.69 2.86 o 1 3 0 681.81 746.62 25.70 o 2 3 0 386.70 307.09 10.50 o 3 3 0 614.01 609.94 14.55 o 4 3 0 9.00 22.72 2.40 o 5 3 0 442.43 476.25 11.44 o 6 3 0 634.98 709.40 25.18 o 7 3 0 1254.06 1325.52 50.35 o 8 3 0 787.87 835.55 33.51 o 9 3 0 486.58 488.25 55.03 o -8 4 0 12.61 23.18 12.39 o -7 4 0 31.33 39.99 9.01 o -6 4 0 922.54 894.27 30.02 o -5 4 0 41.76 39.03 4.92 o -4 4 0 444.21 437.51 8.73 o -3 4 0 3449.75 3529.48 56.07 o -2 4 0 3938.38 3886.90 57.47 o -1 4 0 25.13 24.94 2.55 o 0 4 0 2991.80 2651.55 53.14 o 1 4 0 1310.80 1370.03 93.59 o 2 4 0 2507.91 2501.99 71.27 o 3 4 0 160.05 130.09 4.80 o 4 4 0 225.47 233.64 10.15 o 5 4 0 553.07 580.55 13.89 o 6 4 0 62.68 90.06 6.90 o 7 4 0 39.08 34.47 4.55 o 8 4 0 22.00 16.96 7.13 o 9 4 0 100.80 103.63 18.04 o -8 5 0 16.17 45.92 13.52 o -7 5 0 91.94 95.66 12.96 o -6 5 0 473.88 468.74 19.54 o -5 5 0 559.67 590.36 15.00 o -4 5 0 613.50 604.57 11.45 o -3 5 0 885.20 973.63 17.23 o -2 5 0 0.78 4.33 1.96 o -1 5 0 31.11 36.28 2.61 o 0 5 0 387.83 372.58 16.11 o 1 5 0 1004.29 1125.40 56.85 o 2 5 0 2177.96 2141.72 106.90 o 3 5 0 3735.44 3922.05 102.82 o 4 5 0 2007.79 1886.65 56.88 o 5 5 0 775.71 745.15 20.83 o 6 5 0 31.12 39.85 4.19 o 7 5 0 542.90 579.41 19.87 o 8 5 0 754.74 824.10 37.27 o 9 5 0 691.55 659.61 59.21 o -7 6 0 2.82 3.84 15.54 o -6 6 0 308.68 312.24 13.48 o -5 6 0 177.65 162.74 9.34 o -4 6 0 1288.89 1308.64 25.55 o -3 6 0 1152.85 1170.75 29.64 o -2 6 0 2052.15 2005.39 39.23 o -1 6 0 83.37 77.28 5.30 o 0 6 0 1791.20 1920.78 36.25 o 1 6 0 2264.63 2223.24 74.12 o 2 6 0 1615.74 1760.83 50.55 o 3 6 0 363.93 339.76 12.71 o 4 6 0 108.04 106.91 5.08 o 5 6 0 423.34 416.11 14.19 o 6 6 0 1.78 3.30 2.60 o 7 6 0 284.71 287.47 13.18 o 8 6 0 2.21 -6.10 6.10 o 9 6 0 52.98 46.65 16.62 o -7 7 0 0.88 -2.57 8.70 o -6 7 0 64.14 82.16 10.96 o -5 7 0 739.29 775.45 22.02 o -4 7 0 409.86 416.17 10.73 o -3 7 0 1.16 5.34 2.52 o -2 7 0 234.60 205.99 7.91 o -1 7 0 1417.15 1461.58 32.10 o 0 7 0 364.24 399.94 10.61 o 1 7 0 644.51 602.78 14.99 o 2 7 0 439.92 461.21 17.19 o 3 7 0 3610.11 3490.49 122.57 o 4 7 0 1352.42 1326.38 35.45 o 5 7 0 3029.25 3111.68 102.02 o 6 7 0 373.89 374.65 17.81 o 7 7 0 229.37 213.04 12.55 o 8 7 0 452.18 480.29 27.91 o 9 7 0 296.46 280.90 31.21 o -6 8 0 20.70 37.72 12.71 o -5 8 0 167.63 178.95 13.32 o -4 8 0 627.69 648.33 20.84 o -3 8 0 1670.60 1757.12 40.04 o -2 8 0 699.80 725.16 20.08 o -1 8 0 76.22 73.50 4.29 o 0 8 0 311.63 320.18 14.38 o 1 8 0 5.20 10.95 2.56 o 2 8 0 2894.25 2815.66 85.65 o 3 8 0 576.02 633.56 33.20 o 4 8 0 360.09 347.50 14.13 o 5 8 0 453.65 419.60 19.23 o 6 8 0 5.31 7.27 7.27 o 7 8 0 209.23 212.20 23.10 o 8 8 0 1.43 5.89 10.63 o -6 9 0 189.55 169.94 15.58 o -5 9 0 20.29 13.58 9.58 o -4 9 0 33.05 22.94 3.36 o -3 9 0 14.46 16.54 4.62 o -2 9 0 74.55 84.20 10.05 o -1 9 0 1518.61 1551.02 59.08 o 0 9 0 2376.94 2415.12 85.88 o 1 9 0 67.75 63.70 4.86 o 2 9 0 183.06 157.79 7.95 o 3 9 0 200.77 226.93 15.89 o 4 9 0 348.90 362.63 14.89 o 5 9 0 768.88 761.33 42.79 o 6 9 0 127.45 155.48 16.82 o 7 9 0 106.45 73.23 11.38 o 8 9 0 1.35 0.77 6.79 o -5 10 0 19.48 84.98 16.82 o -4 10 0 58.63 66.09 10.35 o -3 10 0 122.02 119.14 6.56 o -2 10 0 655.51 645.99 34.71 o -1 10 0 388.92 378.69 21.21 o 0 10 0 10.90 8.60 6.46 o 1 10 0 223.67 189.77 21.27 o 2 10 0 77.38 73.55 7.56 o 3 10 0 486.07 435.65 14.80 o 4 10 0 36.19 56.73 9.55 o 5 10 0 409.70 454.42 36.82 o 6 10 0 53.70 56.33 14.10 o 7 10 0 314.37 323.28 30.48 o -4 11 0 156.12 171.09 21.90 o -3 11 0 52.15 31.11 13.42 o -2 11 0 17.65 14.14 7.87 o -1 11 0 401.55 404.14 26.80 o 0 11 0 498.87 485.33 29.71 o 1 11 0 331.03 340.85 20.63 o 2 11 0 192.68 176.86 18.21 o 3 11 0 314.73 337.18 27.27 o 4 11 0 554.12 529.77 47.22 o 5 11 0 1486.65 1658.68 91.80 o 6 11 0 381.41 346.41 28.16 o 7 11 0 25.35 21.82 12.72 o -3 12 0 33.22 43.28 15.36 o -2 12 0 247.95 206.62 14.09 o -1 12 0 491.04 542.08 53.32 o 0 12 0 405.06 440.89 46.00 o 1 12 0 27.08 37.47 9.59 o 2 12 0 1.10 -3.66 8.21 o 3 12 0 0.93 -9.55 14.06 o 4 12 0 57.34 59.86 13.17 o 5 12 0 142.03 186.78 21.34 o 6 12 0 260.77 228.19 24.95 o -1 13 0 154.92 132.69 19.51 o 0 13 0 341.32 294.63 29.95 o 1 13 0 878.32 933.56 86.03 o 2 13 0 305.24 286.79 27.80 o 3 13 0 5.51 17.23 10.89 o 4 13 0 33.00 48.04 15.85 o -4 -13 1 104.89 78.39 15.40 o -3 -13 1 49.64 48.12 12.72 o -2 -13 1 9.16 8.66 10.48 o -1 -13 1 116.13 96.23 14.22 o 0 -13 1 218.17 192.47 26.33 o 1 -13 1 60.25 36.78 13.05 o -6 -12 1 8.88 18.57 11.79 o -5 -12 1 94.59 114.20 18.57 o -4 -12 1 7.47 9.06 10.89 o -3 -12 1 153.82 209.70 20.89 o -2 -12 1 689.40 745.44 54.70 o -1 -12 1 770.02 794.12 60.92 o 0 -12 1 184.14 157.64 16.62 o 1 -12 1 82.73 81.83 15.71 o 2 -12 1 210.74 192.12 12.17 o -7 -11 1 389.36 347.50 36.37 o -6 -11 1 126.20 138.86 16.34 o -5 -11 1 156.32 122.40 18.61 o -4 -11 1 29.38 40.35 13.61 o -3 -11 1 3.37 -7.72 11.34 o -2 -11 1 39.55 35.97 10.48 o -1 -11 1 13.63 7.39 4.95 o 0 -11 1 332.32 339.47 27.49 o 1 -11 1 144.98 141.29 12.13 o 2 -11 1 134.58 158.07 11.47 o 3 -11 1 92.77 97.15 13.20 o 4 -11 1 103.78 105.11 20.89 o -7 -10 1 87.72 90.46 19.10 o -6 -10 1 498.50 566.67 32.31 o -5 -10 1 1678.04 1823.30 111.84 o -4 -10 1 423.53 425.85 31.33 o -3 -10 1 263.39 263.71 18.65 o -2 -10 1 841.77 920.97 44.84 o -1 -10 1 2084.87 2229.85 86.24 o 0 -10 1 1785.80 1793.13 80.01 o 1 -10 1 915.77 1016.54 43.51 o 2 -10 1 95.32 95.65 8.79 o 3 -10 1 28.27 26.37 4.37 o 4 -10 1 2.26 -9.20 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336.23 416.46 14.73 o -2 -5 1 674.48 570.66 49.13 o -1 -5 1 188.86 188.98 8.26 o 0 -5 1 1927.09 2034.24 44.65 o 1 -5 1 1138.71 1114.57 21.29 o 2 -5 1 3103.38 3168.60 51.15 o 3 -5 1 2073.79 2061.84 33.26 o 4 -5 1 376.61 423.71 9.43 o 5 -5 1 16.10 16.49 2.86 o 6 -5 1 21.91 5.55 5.30 o 7 -5 1 262.37 242.57 13.41 o 8 -5 1 109.81 134.07 19.61 o -9 -4 1 2.76 0.01 21.01 o -8 -4 1 431.17 426.75 20.01 o -7 -4 1 179.28 176.68 11.95 o -6 -4 1 821.33 823.98 22.70 o -5 -4 1 4082.68 4248.68 115.07 o -4 -4 1 635.84 559.05 15.49 o -3 -4 1 5.22 27.80 5.81 o -2 -4 1 355.47 401.87 14.10 o -1 -4 1 1138.63 1064.90 31.25 o 0 -4 1 226.14 232.63 8.98 o 1 -4 1 457.51 463.85 19.64 o 2 -4 1 116.82 98.95 2.84 o 3 -4 1 547.01 648.05 10.96 o 4 -4 1 266.10 270.54 7.18 o 5 -4 1 1085.60 1100.65 29.31 o 6 -4 1 544.17 525.64 28.59 o 7 -4 1 2.05 12.96 6.51 o 8 -4 1 4.99 -0.28 9.20 o -9 -3 1 15.81 23.13 34.77 o -8 -3 1 59.33 53.09 6.93 o -7 -3 1 32.53 15.66 5.26 o -6 -3 1 27.95 28.22 4.43 o -5 -3 1 7.20 10.10 2.71 o -4 -3 1 174.49 156.66 4.97 o -3 -3 1 1.77 5.49 3.34 o -2 -3 1 3185.43 3056.83 86.80 o -1 -3 1 328.47 336.84 11.99 o 0 -3 1 4826.41 4715.00 108.12 o 1 -3 1 999.88 1041.04 22.30 o 2 -3 1 4190.68 4030.05 66.23 o 3 -3 1 1001.21 976.66 18.60 o 4 -3 1 2529.40 2484.59 39.90 o 5 -3 1 692.36 719.59 20.26 o 6 -3 1 311.41 296.38 11.51 o 7 -3 1 194.14 194.14 10.21 o 8 -3 1 255.77 224.97 17.87 o -9 -2 1 334.73 310.07 20.74 o -8 -2 1 617.97 560.70 32.04 o -7 -2 1 300.13 330.90 16.75 o -6 -2 1 440.43 437.69 11.80 o -5 -2 1 1356.57 1373.15 34.66 o -4 -2 1 3280.33 3293.63 70.14 o -3 -2 1 1562.61 1425.60 38.28 o -2 -2 1 3341.62 3244.34 97.86 o -1 -2 1 991.53 1050.73 28.01 o 0 -2 1 4.28 13.40 2.40 o 1 -2 1 4082.19 3799.65 70.46 o 2 -2 1 3.85 1.76 1.58 o 3 -2 1 314.97 344.91 5.83 o 4 -2 1 222.34 208.98 6.08 o 5 -2 1 988.20 1004.57 25.09 o 6 -2 1 492.73 472.41 23.61 o 7 -2 1 630.28 594.10 38.61 o 8 -2 1 2.49 -6.94 6.94 o 9 -2 1 112.43 104.65 19.06 o -9 -1 1 85.04 62.52 14.43 o -8 -1 1 0.20 1.59 8.27 o -7 -1 1 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