#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202939.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_2202939_Fobs loop_ _publ_author_name 'Zhang, Xian-Ming' 'Fang, Rui-Qin' 'Wu, Hai-Shun' 'Ng, Seik Weng' _publ_section_title ; Bis[\m-3-phosphonopropionato(2--)]bis[aqua(1,10-phenanthroline)copper(II)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1149 _journal_page_last m1150 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.707 _cell_angle_beta 96.514 _cell_angle_gamma 109.965 _cell_length_a 7.9482 _cell_length_b 10.3839 _cell_length_c 11.6247 _exptl_crystal_F_000 422.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file wk6004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CU in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.16 _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 8840.25 10281.12 420.84 o 2 0 0 642.15 689.53 28.16 o 3 0 0 101.56 92.54 5.10 o 4 0 0 15.81 21.00 2.69 o 5 0 0 212.73 268.41 14.55 o 6 0 0 16.43 16.45 5.54 o 7 0 0 2.67 1.70 4.08 o 8 0 0 86.11 71.82 15.89 o 9 0 0 71.32 65.81 17.57 o -9 1 0 53.21 70.33 18.15 o -8 1 0 15.29 23.25 10.59 o -7 1 0 27.81 18.00 8.57 o -6 1 0 178.73 185.75 12.71 o -5 1 0 248.58 268.97 13.83 o -4 1 0 0.95 -0.40 1.67 o -3 1 0 40.82 38.64 4.18 o -2 1 0 101.10 122.20 4.51 o -1 1 0 78.28 86.48 3.84 o 0 1 0 369.40 439.41 13.61 o 1 1 0 1.44 5.63 2.36 o 2 1 0 278.75 267.03 15.98 o 3 1 0 3877.64 4489.92 189.96 o 4 1 0 5614.73 6403.68 269.87 o 5 1 0 1400.20 1403.09 68.55 o 6 1 0 37.14 35.68 7.30 o 7 1 0 5.57 7.56 5.10 o 8 1 0 45.79 37.60 13.19 o -9 2 0 569.88 616.72 46.26 o -8 2 0 277.76 253.89 25.18 o -7 2 0 1078.40 1076.99 60.95 o -6 2 0 485.47 510.04 33.55 o -5 2 0 348.49 332.28 11.83 o -4 2 0 1465.86 1606.94 41.24 o -2 2 0 1536.20 1531.80 47.35 o -1 2 0 410.77 441.42 11.91 o 0 2 0 155.07 148.96 6.41 o 1 2 0 1482.34 1796.47 66.14 o 2 2 0 1739.73 1982.85 59.72 o 3 2 0 214.47 209.55 16.80 o 4 2 0 979.69 985.86 50.93 o 5 2 0 113.04 111.49 14.97 o 6 2 0 14.69 15.02 8.91 o 7 2 0 7.53 4.35 5.04 o 8 2 0 53.80 60.35 11.10 o -9 3 0 86.47 93.01 19.50 o -8 3 0 1.50 -4.77 6.16 o -7 3 0 213.77 196.75 21.28 o -6 3 0 1589.91 1581.82 56.71 o -5 3 0 876.81 816.24 29.52 o -4 3 0 500.96 502.59 14.82 o -3 3 0 94.76 85.35 7.44 o -2 3 0 761.44 615.44 16.62 o -1 3 0 998.31 915.20 28.82 o 0 3 0 189.11 166.18 7.77 o 1 3 0 562.89 626.28 21.36 o 2 3 0 1156.37 1377.17 43.17 o 3 3 0 735.83 740.20 40.44 o 4 3 0 2526.75 2660.99 121.26 o 5 3 0 895.52 903.59 51.22 o 6 3 0 712.71 721.72 45.49 o 7 3 0 479.56 454.02 25.00 o -10 4 0 2.55 -2.65 9.00 o -9 4 0 104.91 100.66 19.35 o -8 4 0 291.96 274.01 26.00 o -7 4 0 257.74 242.58 22.19 o -6 4 0 495.64 450.76 20.07 o -5 4 0 3158.60 3262.54 117.61 o -4 4 0 747.50 652.72 24.43 o -3 4 0 3.81 5.88 4.24 o -2 4 0 1194.51 1327.39 34.29 o -1 4 0 1054.95 1237.48 39.13 o 0 4 0 407.67 484.32 17.94 o 1 4 0 156.94 161.58 8.79 o 2 4 0 156.25 145.00 8.35 o 3 4 0 13.82 17.96 8.23 o 4 4 0 16.19 25.23 10.35 o 5 4 0 59.14 60.22 14.44 o 6 4 0 12.10 7.08 9.77 o 7 4 0 129.72 130.80 22.05 o -10 5 0 94.24 104.90 21.76 o -9 5 0 25.44 33.84 13.33 o -8 5 0 14.81 15.31 8.95 o -7 5 0 4.51 -0.33 3.41 o -6 5 0 88.62 86.43 13.09 o -5 5 0 1049.87 967.29 35.14 o -4 5 0 2553.15 2457.41 78.02 o -3 5 0 4210.03 4381.80 107.31 o -2 5 0 1640.25 1540.58 48.40 o -1 5 0 70.39 45.95 4.97 o 0 5 0 3137.34 3379.45 101.96 o 1 5 0 83.55 94.64 7.41 o 2 5 0 143.90 143.79 15.98 o 3 5 0 2.41 -5.63 6.07 o 4 5 0 1.24 8.33 8.76 o 5 5 0 327.56 286.05 27.10 o 6 5 0 171.08 202.00 25.42 o -10 6 0 0.38 -7.32 7.32 o -9 6 0 24.20 10.49 9.96 o -8 6 0 3.16 -4.24 6.93 o -7 6 0 6.79 6.19 5.05 o -6 6 0 97.36 105.94 10.27 o -5 6 0 8.47 13.80 6.74 o -4 6 0 151.14 163.59 11.37 o -3 6 0 60.19 49.58 9.34 o -2 6 0 257.24 224.23 15.48 o 0 6 0 2120.84 2354.02 73.95 o 1 6 0 1310.02 1410.80 47.32 o 2 6 0 25.20 37.12 11.07 o 3 6 0 27.54 39.23 12.37 o 4 6 0 578.18 543.36 38.80 o 5 6 0 177.94 169.02 23.35 o -9 7 0 83.49 112.84 20.80 o -8 7 0 46.53 73.35 10.57 o -7 7 0 219.91 224.73 15.44 o -6 7 0 17.71 18.91 6.23 o -5 7 0 72.11 74.02 8.78 o -4 7 0 110.67 106.99 13.96 o -3 7 0 397.93 394.31 26.77 o -2 7 0 636.92 561.36 47.56 o 0 7 0 1331.30 1282.94 44.39 o 1 7 0 511.41 526.03 34.13 o 2 7 0 20.57 15.36 9.44 o 3 7 0 112.78 95.61 17.09 o 4 7 0 25.73 35.43 14.63 o 5 7 0 188.41 143.22 23.40 o -9 8 0 39.96 37.65 14.11 o -8 8 0 192.69 228.28 17.32 o -7 8 0 13.27 24.19 7.59 o -6 8 0 323.99 310.41 18.21 o -5 8 0 698.31 714.52 30.32 o -4 8 0 320.34 280.37 23.01 o -3 8 0 608.22 536.18 33.89 o -2 8 0 281.50 262.84 21.71 o -1 8 0 208.00 191.36 18.49 o 0 8 0 145.06 157.08 11.90 o 1 8 0 162.60 169.31 19.88 o 2 8 0 741.56 689.37 44.87 o 3 8 0 552.40 615.37 43.81 o 4 8 0 527.63 515.58 42.03 o -9 9 0 150.96 160.59 16.75 o -8 9 0 249.70 286.74 19.74 o -7 9 0 134.13 122.50 14.13 o -6 9 0 18.35 23.46 8.30 o -5 9 0 6.74 9.00 8.62 o -4 9 0 0.02 -1.35 6.93 o -3 9 0 0.56 -4.00 7.51 o -2 9 0 315.54 315.46 25.61 o -1 9 0 180.03 189.91 19.50 o 0 9 0 74.24 77.99 14.49 o 1 9 0 3.31 3.85 8.52 o 2 9 0 31.53 28.84 13.77 o 3 9 0 18.60 26.38 15.21 o -8 10 0 15.04 23.40 13.60 o -7 10 0 274.26 307.61 33.29 o -6 10 0 300.41 289.23 27.15 o -5 10 0 415.63 444.14 34.37 o -4 10 0 456.81 436.68 32.88 o -3 10 0 30.98 35.38 12.42 o -2 10 0 5.56 7.08 9.82 o 0 10 0 78.45 77.22 15.84 o 1 10 0 26.05 26.14 13.38 o -7 11 0 0.35 0.14 11.55 o -6 11 0 5.77 7.75 10.98 o -5 11 0 4.79 6.45 10.78 o -4 11 0 114.63 135.03 20.51 o -3 11 0 134.85 161.70 21.90 o -2 11 0 339.16 363.07 30.28 o -6 12 0 11.59 9.00 10.88 o -5 12 0 14.13 9.15 10.64 o -4 12 0 19.89 49.82 15.79 o -3 12 0 141.71 164.93 23.35 o 3 -12 1 0.93 5.44 11.70 o 4 -12 1 9.04 13.19 11.65 o 5 -12 1 29.81 25.03 14.30 o 6 -12 1 94.05 123.00 21.86 o -1 -11 1 0.25 -2.02 11.79 o 2 -11 1 291.99 339.15 28.50 o 3 -11 1 68.34 82.56 16.90 o 4 -11 1 166.41 199.73 23.68 o 5 -11 1 205.51 215.33 24.89 o 6 -11 1 39.65 34.81 13.96 o 7 -11 1 5.83 1.20 11.07 o 8 -11 1 0.61 -4.10 7.31 o -2 -10 1 263.12 280.13 30.33 o -1 -10 1 123.45 98.64 18.68 o 0 -10 1 82.90 77.36 15.07 o 1 -10 1 187.34 200.79 21.04 o 2 -10 1 26.30 50.50 12.95 o 3 -10 1 34.73 31.24 11.65 o 4 -10 1 14.29 0.53 8.62 o 5 -10 1 35.67 32.30 11.41 o 6 -10 1 5.74 17.57 11.17 o 7 -10 1 6.40 10.52 7.76 o 8 -10 1 0.64 -1.49 14.83 o -3 -9 1 57.09 38.75 15.65 o -2 -9 1 202.27 206.71 25.18 o -1 -9 1 148.95 161.03 20.41 o 0 -9 1 202.18 182.93 20.03 o 1 -9 1 124.45 126.27 16.22 o 2 -9 1 811.30 808.17 46.12 o 3 -9 1 486.40 483.13 32.74 o 4 -9 1 156.35 183.03 19.98 o 5 -9 1 53.62 54.64 13.05 o 6 -9 1 19.69 20.98 7.35 o 7 -9 1 91.09 89.36 11.80 o 8 -9 1 190.92 217.47 17.61 o 9 -9 1 22.42 30.16 10.29 o -4 -8 1 9.98 5.87 11.79 o -3 -8 1 0.33 -2.36 9.29 o -2 -8 1 1.03 -1.83 8.38 o -1 -8 1 71.35 77.94 14.25 o 0 -8 1 3.11 4.40 4.97 o 1 -8 1 164.83 151.06 15.98 o 2 -8 1 0.71 -5.25 6.50 o 3 -8 1 7.61 11.79 7.85 o 4 -8 1 5.14 -0.39 6.98 o 5 -8 1 50.95 50.67 10.09 o 6 -8 1 577.25 502.49 24.34 o 7 -8 1 503.32 460.69 29.94 o 8 -8 1 86.94 84.22 11.69 o 9 -8 1 87.56 84.92 18.49 o -5 -7 1 542.84 514.18 41.11 o -4 -7 1 684.80 753.30 49.54 o -3 -7 1 478.70 512.74 37.21 o -2 -7 1 663.09 672.61 42.12 o -1 -7 1 197.72 214.32 19.83 o 0 -7 1 341.69 346.03 16.76 o 1 -7 1 395.73 370.40 25.88 o 2 -7 1 218.82 212.15 11.84 o 3 -7 1 14.83 6.55 7.03 o 4 -7 1 469.43 425.60 20.46 o 5 -7 1 575.37 530.69 23.95 o 6 -7 1 714.61 671.61 47.85 o 7 -7 1 167.92 191.29 14.49 o 8 -7 1 37.04 27.75 7.72 o 9 -7 1 4.70 0.19 8.71 o -6 -6 1 36.89 59.26 16.70 o -5 -6 1 51.97 39.86 14.25 o -4 -6 1 174.11 179.23 22.34 o -3 -6 1 110.64 134.12 17.91 o -2 -6 1 269.21 280.17 23.20 o -1 -6 1 455.87 506.16 20.78 o 0 -6 1 3156.63 3438.71 104.66 o 1 -6 1 2812.67 3006.91 91.79 o 2 -6 1 1796.49 1902.89 59.61 o 3 -6 1 434.64 414.59 18.74 o 4 -6 1 423.65 386.92 18.23 o 5 -6 1 407.56 349.58 17.71 o 6 -6 1 564.08 570.61 26.72 o 7 -6 1 133.73 155.98 12.60 o 8 -6 1 121.74 126.56 19.30 o 9 -6 1 125.58 142.69 22.00 o -6 -5 1 341.13 346.99 31.63 o -5 -5 1 234.77 239.64 25.32 o -4 -5 1 8.41 6.31 8.04 o -3 -5 1 750.19 824.11 46.79 o -2 -5 1 478.08 523.19 32.11 o -1 -5 1 1663.30 1871.30 58.92 o 0 -5 1 53.44 56.26 8.11 o 1 -5 1 280.97 341.56 14.27 o 2 -5 1 225.14 229.07 10.30 o 3 -5 1 82.11 79.69 4.08 o 4 -5 1 226.76 219.73 12.13 o 5 -5 1 203.10 153.14 11.91 o 6 -5 1 50.62 28.24 6.18 o 7 -5 1 61.96 56.20 18.87 o 8 -5 1 39.41 56.85 14.63 o 9 -5 1 23.25 32.11 12.90 o -7 -4 1 124.06 152.46 23.06 o -6 -4 1 226.33 276.90 27.73 o -5 -4 1 206.97 208.35 22.10 o -4 -4 1 390.61 384.30 28.31 o -3 -4 1 706.79 690.95 39.72 o -2 -4 1 1036.01 1101.60 35.93 o -1 -4 1 2752.28 3325.29 99.41 o 0 -4 1 33.18 15.66 3.27 o 1 -4 1 2103.82 2157.82 65.19 o 2 -4 1 7799.32 8595.31 206.37 o 3 -4 1 1944.69 1833.34 63.83 o 4 -4 1 2155.14 2207.90 70.00 o 5 -4 1 1520.89 1626.95 53.97 o 6 -4 1 15.16 15.90 4.83 o 7 -4 1 5.53 2.31 6.26 o 8 -4 1 1.18 -0.24 7.46 o 9 -4 1 0.86 6.21 9.34 o -8 -3 1 44.82 48.34 10.64 o -7 -3 1 0.31 4.53 9.68 o -6 -3 1 178.96 156.55 19.69 o -5 -3 1 68.27 66.67 13.05 o -4 -3 1 574.37 548.27 33.75 o -3 -3 1 75.79 73.46 10.59 o -2 -3 1 43.72 54.25 4.20 o -1 -3 1 855.40 1057.93 33.53 o 0 -3 1 53.55 51.95 7.25 o 1 -3 1 1548.99 1773.94 53.27 o 2 -3 1 642.43 544.46 19.53 o 3 -3 1 117.73 98.42 5.86 o 5 -3 1 784.65 702.63 20.67 o 6 -3 1 1483.53 1437.89 73.61 o 7 -3 1 1079.60 977.34 56.42 o 8 -3 1 623.06 640.55 44.29 o 9 -3 1 208.72 235.12 28.45 o -8 -2 1 238.99 208.09 20.70 o -7 -2 1 499.15 529.25 36.83 o -6 -2 1 369.69 357.01 27.44 o -5 -2 1 3550.75 3609.92 159.82 o -4 -2 1 2506.31 2853.55 126.80 o -3 -2 1 766.27 869.26 43.47 o -2 -2 1 300.14 320.71 11.50 o -1 -2 1 464.51 622.83 23.52 o 0 -2 1 307.29 359.47 12.25 o 1 -2 1 1608.80 1639.81 50.14 o 2 -2 1 931.69 802.31 22.87 o 3 -2 1 211.02 184.31 6.80 o 4 -2 1 23.20 34.86 3.33 o 5 -2 1 38.05 35.84 3.99 o 6 -2 1 229.95 210.08 19.59 o 7 -2 1 140.55 134.65 18.34 o 8 -2 1 135.24 100.95 17.62 o 9 -2 1 12.31 11.02 10.25 o -8 -1 1 0.76 1.30 7.85 o -7 -1 1 32.34 32.58 7.41 o -6 -1 1 12.35 11.89 8.33 o -5 -1 1 1731.90 1870.67 87.23 o -4 -1 1 1006.10 1012.53 49.73 o -3 -1 1 2152.18 2063.28 90.60 o -2 -1 1 1676.36 1872.74 81.07 o -1 -1 1 5451.53 6507.90 188.15 o 0 -1 1 5820.00 6775.95 275.26 o 1 -1 1 78.37 84.37 3.12 o 2 -1 1 165.81 213.91 6.97 o 3 -1 1 26.48 19.60 2.99 o 4 -1 1 424.54 415.15 13.07 o 5 -1 1 1151.22 1082.29 57.50 o 6 -1 1 2674.95 2851.28 92.05 o 7 -1 1 311.44 293.12 25.95 o 8 -1 1 227.54 238.63 26.24 o 9 -1 1 71.01 83.81 19.50 o -9 0 1 17.36 23.49 12.56 o -8 0 1 17.15 26.09 10.83 o -7 0 1 54.62 50.73 8.66 o -6 0 1 265.00 241.15 14.67 o -5 0 1 624.89 639.97 35.14 o -4 0 1 524.07 451.62 16.15 o -3 0 1 3734.45 4204.76 138.93 o -2 0 1 4893.88 5491.46 159.19 o -1 0 1 0.18 0.24 0.48 o 0 0 1 0.13 3.25 2.02 o 1 0 1 3787.65 4586.21 132.99 o 2 0 1 0.81 0.26 1.19 o 3 0 1 830.25 861.67 23.12 o 4 0 1 5.37 2.57 1.80 o 5 0 1 161.87 159.75 17.43 o 6 0 1 27.72 31.46 6.42 o 7 0 1 36.33 34.56 10.37 o 8 0 1 56.56 79.14 17.23 o -9 1 1 248.45 258.22 29.51 o -8 1 1 139.74 128.82 19.50 o -7 1 1 86.30 83.28 14.63 o -6 1 1 7.96 7.09 5.30 o -5 1 1 6.57 6.50 2.51 o -4 1 1 11.70 8.26 2.81 o -3 1 1 99.16 78.95 6.15 o -1 1 1 22685.57 24405.67 586.86 o 0 1 1 4330.32 5330.48 154.40 o 1 1 1 10329.68 12254.96 353.09 o 2 1 1 3918.43 4506.89 131.71 o 3 1 1 689.32 724.89 23.53 o 4 1 1 159.81 176.48 15.93 o 5 1 1 60.76 57.55 7.63 o 6 1 1 14.81 17.86 7.53 o 7 1 1 31.51 34.80 8.03 o 8 1 1 21.92 28.02 12.13 o -9 2 1 51.53 34.76 13.82 o -8 2 1 0.04 4.57 7.32 o -7 2 1 81.86 90.36 15.07 o -6 2 1 367.30 357.82 26.53 o -5 2 1 161.42 145.05 7.07 o -4 2 1 803.89 796.39 21.96 o -3 2 1 17.42 11.80 2.04 o -2 2 1 594.26 615.38 20.69 o -1 2 1 778.06 817.05 21.03 o 0 2 1 350.90 360.04 12.94 o 1 2 1 30.45 56.35 4.24 o 2 2 1 4437.81 4958.72 145.52 o 3 2 1 2581.68 2669.22 118.28 o 4 2 1 2209.21 2302.68 105.57 o 5 2 1 844.64 848.52 47.80 o 6 2 1 250.70 261.05 16.48 o 7 2 1 13.50 19.95 7.38 o 8 2 1 2.97 9.84 7.87 o -9 3 1 488.16 485.68 39.33 o -8 3 1 571.88 561.31 40.05 o -7 3 1 90.15 100.71 15.69 o -6 3 1 239.45 277.38 14.37 o -4 3 1 396.85 347.86 11.18 o -3 3 1 195.24 181.83 9.21 o -2 3 1 220.21 230.40 9.13 o -1 3 1 481.44 480.62 16.92 o 0 3 1 424.88 444.36 16.31 o 1 3 1 2960.56 3522.22 104.92 o 2 3 1 315.21 337.07 13.73 o 3 3 1 62.48 61.76 11.07 o 4 3 1 101.19 146.35 17.09 o 5 3 1 15.89 29.75 11.17 o 6 3 1 48.40 73.41 15.89 o 7 3 1 277.00 239.82 17.89 o -10 4 1 6.74 -2.98 7.94 o -9 4 1 2.94 8.42 9.24 o -8 4 1 39.63 14.20 9.82 o -7 4 1 962.90 987.92 37.34 o -5 4 1 3487.46 3405.22 105.66 o -4 4 1 3129.12 2938.86 91.26 o -3 4 1 507.86 418.57 12.65 o -2 4 1 859.85 1035.85 27.65 o -1 4 1 124.49 99.17 9.63 o 0 4 1 1469.06 1523.91 48.21 o 1 4 1 1084.47 1150.88 45.35 o 2 4 1 661.89 651.77 37.07 o 3 4 1 1138.70 1181.16 61.04 o 4 4 1 1110.16 1071.98 58.59 o 5 4 1 833.15 814.43 50.02 o 6 4 1 755.81 778.33 50.69 o 7 4 1 80.40 80.83 18.68 o -10 5 1 1.45 5.34 9.10 o -9 5 1 2.84 -1.68 6.88 o -8 5 1 205.74 173.21 21.42 o -7 5 1 365.38 335.19 29.51 o -6 5 1 492.19 469.66 21.37 o -5 5 1 270.85 217.92 12.81 o -4 5 1 0.85 2.96 3.46 o -3 5 1 95.52 110.75 5.76 o -2 5 1 1093.85 1152.94 37.83 o 0 5 1 1814.16 1979.29 62.43 o 1 5 1 336.55 362.45 16.16 o 2 5 1 225.75 186.11 19.06 o 3 5 1 246.64 250.38 22.72 o 4 5 1 571.02 524.82 36.88 o 5 5 1 98.16 108.41 18.97 o 6 5 1 239.02 235.36 27.78 o -10 6 1 69.37 68.41 18.58 o -9 6 1 47.04 50.16 15.26 o -8 6 1 32.06 37.32 7.93 o -7 6 1 60.53 67.09 17.57 o -6 6 1 95.97 111.40 10.48 o -5 6 1 782.80 686.89 27.83 o -4 6 1 1044.75 1063.49 38.36 o -3 6 1 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