#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233123.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_2233123_Fobs loop_ _publ_author_name 'Liu, Liyan' 'Zhang, Rui' 'Fan, Ping' 'Yu, Zhan' 'Zhang, Xiangdong' _publ_section_title ; Tripotassium (bis{[bis(carboxylatomethyl)amino]methyl}phosphinato)cuprate(II) dihydrate ; _journal_coeditor_code CV5214 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m73 _journal_volume 68 _journal_year 2012 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.8803 _cell_length_b 8.3316 _cell_length_c 9.6807 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file cv5214Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 020715C in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.35 _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' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -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 5614.07 5295.61 221.30 o 4 0 0 3226.12 2790.75 81.81 o 6 0 0 312.87 283.21 11.90 o 8 0 0 5412.94 5509.81 161.89 o 10 0 0 2376.22 2539.20 78.73 o 12 0 0 1697.80 1747.49 57.82 o 14 0 0 855.90 938.55 36.29 o 2 1 0 4208.42 4197.26 99.77 o 3 1 0 888.21 989.41 24.77 o 4 1 0 362.56 422.96 10.28 o 5 1 0 2463.12 2574.51 53.94 o 6 1 0 2592.13 2751.85 57.96 o 7 1 0 125.44 148.13 6.29 o 8 1 0 1161.90 1250.99 28.70 o 9 1 0 2139.96 2233.24 48.96 o 10 1 0 0.97 -1.46 5.28 o 11 1 0 8.45 0.95 5.94 o 12 1 0 79.27 77.63 7.92 o 13 1 0 531.49 579.56 22.90 o 14 1 0 168.17 172.23 13.89 o 0 2 0 4118.80 4199.57 130.20 o 1 2 0 49.18 49.62 2.42 o 3 2 0 4067.96 4289.53 124.51 o 4 2 0 6590.55 6280.69 149.52 o 5 2 0 7973.43 8671.07 176.80 o 6 2 0 9692.86 10004.46 203.93 o 7 2 0 34.17 27.16 4.11 o 8 2 0 2936.58 2994.49 63.79 o 9 2 0 123.70 108.41 6.74 o 10 2 0 1367.09 1464.48 34.02 o 11 2 0 2.07 -6.04 6.59 o 12 2 0 685.25 751.06 24.01 o 13 2 0 30.51 25.21 9.74 o 1 3 0 13.36 14.79 2.99 o 2 3 0 1031.10 1196.76 26.71 o 3 3 0 2427.55 2554.27 104.68 o 4 3 0 569.86 651.56 32.59 o 5 3 0 2.29 5.71 4.39 o 6 3 0 5.59 12.84 3.68 o 7 3 0 2085.03 2153.77 46.45 o 8 3 0 18.03 9.45 4.66 o 9 3 0 218.08 216.79 13.34 o 10 3 0 2.07 -4.25 15.65 o 11 3 0 921.32 979.31 36.22 o 12 3 0 0.03 -6.11 8.77 o 13 3 0 14.49 11.47 9.87 o 0 4 0 108.16 94.71 4.95 o 1 4 0 2500.79 2596.38 51.24 o 2 4 0 11873.54 11642.97 222.87 o 3 4 0 303.20 301.04 8.91 o 4 4 0 2243.68 2192.37 56.01 o 5 4 0 337.22 374.31 25.92 o 6 4 0 2923.62 2872.78 145.99 o 7 4 0 14.17 18.39 6.84 o 8 4 0 2337.11 2287.07 73.52 o 9 4 0 245.11 249.61 14.79 o 10 4 0 2033.04 2034.17 83.19 o 11 4 0 9.51 12.51 8.85 o 12 4 0 645.83 651.04 27.96 o 1 5 0 2114.28 2087.60 37.66 o 2 5 0 913.85 888.64 19.49 o 3 5 0 838.11 817.93 18.31 o 4 5 0 301.24 310.27 11.87 o 5 5 0 535.66 565.50 23.99 o 6 5 0 710.55 744.25 27.26 o 7 5 0 1173.55 1141.80 39.12 o 8 5 0 1082.61 1047.79 42.00 o 9 5 0 545.80 549.04 46.65 o 10 5 0 426.48 428.83 20.99 o 11 5 0 72.29 68.21 11.16 o 12 5 0 115.74 121.21 13.39 o 0 6 0 6943.89 6841.02 214.63 o 1 6 0 1110.75 1128.79 24.28 o 2 6 0 2931.30 2843.38 64.57 o 3 6 0 27.30 23.61 5.21 o 4 6 0 5468.96 5477.04 168.30 o 5 6 0 641.34 647.32 21.03 o 6 6 0 200.96 204.24 10.82 o 7 6 0 329.52 357.72 17.21 o 8 6 0 1248.01 1287.75 66.46 o 9 6 0 89.49 62.27 10.61 o 10 6 0 547.67 523.33 30.96 o 11 6 0 5.93 10.72 10.48 o 1 7 0 2329.11 2231.36 62.56 o 2 7 0 14.87 17.36 7.83 o 3 7 0 113.22 116.92 9.63 o 4 7 0 75.92 72.02 7.00 o 5 7 0 421.14 400.00 14.11 o 6 7 0 16.67 8.22 6.81 o 7 7 0 1.47 -8.48 8.48 o 8 7 0 6.47 9.66 9.85 o 9 7 0 333.50 357.81 19.53 o 10 7 0 20.70 15.30 11.16 o 0 8 0 1187.13 1132.07 65.01 o 1 8 0 522.04 491.41 25.25 o 2 8 0 791.33 735.50 33.28 o 3 8 0 12.72 7.10 8.08 o 4 8 0 879.31 839.83 28.83 o 5 8 0 159.07 153.77 11.68 o 6 8 0 881.55 860.80 30.30 o 7 8 0 140.15 144.89 10.06 o 8 8 0 649.10 676.35 54.16 o 1 9 0 91.69 84.79 12.74 o 2 9 0 86.19 77.72 12.56 o 3 9 0 199.89 195.50 16.79 o 4 9 0 10.63 15.81 13.54 o 5 9 0 151.44 137.41 12.72 o 0 0 1 1501.10 849.86 36.49 o 1 0 1 3047.58 2870.98 85.29 o 2 0 1 896.14 936.13 23.08 o 3 0 1 448.14 488.87 13.00 o 4 0 1 162.56 205.34 15.80 o 5 0 1 299.94 336.52 10.45 o 6 0 1 1376.73 1460.63 37.14 o 7 0 1 41.20 36.36 4.28 o 8 0 1 643.29 664.65 16.96 o 9 0 1 41.03 39.25 6.38 o 10 0 1 23.34 18.46 5.47 o 11 0 1 210.27 221.09 9.50 o 12 0 1 25.10 17.59 6.72 o 13 0 1 71.94 66.53 7.90 o 14 0 1 7.32 6.28 12.38 o -14 1 1 290.43 314.85 15.44 o -13 1 1 5.96 -3.12 7.07 o -12 1 1 1028.89 1089.31 27.54 o -11 1 1 369.02 381.62 12.77 o -10 1 1 320.65 330.53 11.36 o -9 1 1 837.61 832.96 20.86 o -8 1 1 434.96 433.68 12.39 o -7 1 1 1364.32 1427.95 31.76 o -6 1 1 5532.41 5682.61 117.00 o -5 1 1 292.10 317.96 9.94 o -4 1 1 3523.62 3469.89 83.27 o -3 1 1 9184.19 8999.56 233.16 o -2 1 1 1473.50 1562.57 90.43 o 0 1 1 5212.66 5616.18 1019.06 o 1 1 1 3559.34 4511.95 188.80 o 2 1 1 1354.06 1309.23 53.92 o 3 1 1 9334.80 9725.00 372.15 o 4 1 1 3441.86 3443.76 82.81 o 5 1 1 315.77 362.82 11.09 o 6 1 1 5578.21 5730.03 137.46 o 7 1 1 1300.15 1353.74 35.26 o 8 1 1 329.97 319.31 10.04 o 9 1 1 845.74 862.50 21.42 o 10 1 1 381.15 396.20 12.64 o 11 1 1 377.10 390.01 12.96 o 12 1 1 946.50 1015.35 33.92 o 13 1 1 5.94 10.83 10.59 o 14 1 1 303.39 343.30 16.06 o -13 2 1 41.68 28.02 19.20 o -12 2 1 215.40 244.21 18.94 o -11 2 1 306.83 294.99 11.19 o -10 2 1 518.31 526.66 15.30 o -9 2 1 447.16 458.53 13.38 o -8 2 1 81.53 79.45 5.64 o -7 2 1 161.21 169.13 6.71 o -6 2 1 345.74 337.01 9.63 o -5 2 1 2628.97 2715.55 56.86 o -4 2 1 651.81 670.34 15.37 o -3 2 1 2437.65 2643.42 89.86 o -2 2 1 1241.65 1341.95 200.49 o -1 2 1 897.15 1168.07 172.43 o 0 2 1 1618.59 1719.64 42.94 o 1 2 1 1122.16 1224.90 67.82 o 2 2 1 1234.11 1440.51 96.72 o 3 2 1 2134.72 2181.21 97.45 o 4 2 1 664.17 747.80 58.65 o 5 2 1 2799.52 2972.35 72.37 o 6 2 1 321.30 311.28 10.53 o 7 2 1 141.00 145.33 7.27 o 8 2 1 74.76 68.77 5.50 o 9 2 1 466.89 476.36 13.78 o 10 2 1 535.73 552.04 18.38 o 11 2 1 240.88 211.65 11.75 o 12 2 1 210.89 224.20 12.16 o 13 2 1 28.33 32.28 10.53 o -13 3 1 280.31 265.52 17.30 o -12 3 1 314.63 315.50 17.91 o -11 3 1 151.30 133.42 12.86 o -10 3 1 660.37 689.20 35.42 o -9 3 1 715.32 729.84 22.37 o -8 3 1 1882.52 1878.79 60.63 o -7 3 1 81.44 79.93 6.17 o -6 3 1 836.66 822.06 19.30 o -5 3 1 782.46 798.27 18.40 o -4 3 1 6629.49 7312.77 209.24 o -3 3 1 182.98 200.03 15.14 o -2 3 1 674.40 757.65 64.45 o -1 3 1 2136.84 2159.69 40.72 o 0 3 1 4522.85 4079.65 100.54 o 1 3 1 2094.62 2058.51 52.72 o 2 3 1 866.82 907.94 40.83 o 3 3 1 183.72 211.88 11.47 o 4 3 1 6789.44 7042.80 174.00 o 5 3 1 808.38 898.46 65.45 o 6 3 1 710.81 716.00 19.92 o 7 3 1 83.79 79.27 5.93 o 8 3 1 1849.38 1887.46 67.71 o 9 3 1 714.94 725.63 22.02 o 10 3 1 750.88 744.57 28.97 o 11 3 1 144.92 131.08 12.16 o 12 3 1 290.98 283.27 16.84 o 13 3 1 271.22 258.33 17.18 o -12 4 1 15.47 -0.73 9.26 o -11 4 1 6.76 -6.97 8.51 o -10 4 1 136.75 135.37 12.15 o -9 4 1 334.67 366.65 19.44 o -8 4 1 71.34 76.42 7.02 o -7 4 1 27.87 27.98 5.42 o -6 4 1 293.47 288.09 15.58 o -5 4 1 1562.95 1550.81 75.55 o -4 4 1 465.50 535.16 49.29 o -3 4 1 1027.17 1193.45 78.39 o -2 4 1 943.47 1021.01 22.18 o -1 4 1 658.07 724.76 21.45 o 0 4 1 286.90 274.08 6.82 o 1 4 1 519.33 615.80 49.29 o 2 4 1 899.36 994.46 80.76 o 3 4 1 1148.12 1165.80 31.32 o 4 4 1 465.84 515.54 23.13 o 5 4 1 1512.33 1554.60 81.81 o 6 4 1 294.86 286.29 13.77 o 7 4 1 55.56 59.12 11.25 o 8 4 1 77.69 70.17 9.06 o 9 4 1 351.13 336.81 23.95 o 10 4 1 145.22 140.02 12.17 o 11 4 1 22.05 26.06 12.48 o 12 4 1 11.85 -0.77 9.25 o -12 5 1 213.11 209.78 16.22 o -11 5 1 222.04 210.56 15.21 o -10 5 1 259.21 256.86 15.85 o -9 5 1 147.06 127.71 11.98 o -8 5 1 961.27 970.60 63.25 o -7 5 1 357.10 371.31 17.44 o -6 5 1 1055.76 1144.05 65.45 o -5 5 1 425.64 452.70 23.46 o -4 5 1 2413.29 2485.52 120.65 o -3 5 1 1312.20 1344.56 32.64 o -2 5 1 1596.20 1549.81 28.08 o -1 5 1 502.12 480.70 10.45 o 0 5 1 15.59 11.25 3.81 o 1 5 1 493.02 482.83 18.37 o 2 5 1 1533.50 1469.48 31.32 o 3 5 1 1355.13 1347.54 36.72 o 4 5 1 2500.49 2550.15 64.90 o 5 5 1 398.95 366.48 14.33 o 6 5 1 1004.45 1020.49 35.37 o 7 5 1 358.76 347.01 16.90 o 8 5 1 998.16 961.78 38.35 o 9 5 1 151.75 124.72 11.36 o 10 5 1 223.10 206.46 19.60 o 11 5 1 230.98 225.60 23.81 o 12 5 1 275.23 276.63 17.61 o -11 6 1 251.59 228.95 22.66 o -10 6 1 87.67 87.74 11.98 o -9 6 1 91.96 95.37 11.07 o -8 6 1 108.65 89.66 10.66 o -7 6 1 175.78 194.52 16.08 o -6 6 1 119.94 111.00 8.75 o -5 6 1 74.12 88.13 9.05 o -4 6 1 656.60 714.95 43.29 o -3 6 1 283.74 305.73 23.82 o -2 6 1 833.65 802.20 26.31 o -1 6 1 483.67 456.84 16.45 o 0 6 1 56.63 38.22 5.72 o 1 6 1 454.04 425.82 11.51 o 2 6 1 838.23 788.49 19.88 o 3 6 1 304.60 308.39 14.35 o 4 6 1 673.65 674.68 22.26 o 5 6 1 33.55 38.00 6.91 o 6 6 1 112.84 109.76 8.52 o 7 6 1 217.83 205.86 17.14 o 8 6 1 103.02 92.71 10.59 o 9 6 1 86.06 77.53 10.74 o 10 6 1 85.22 79.59 14.38 o 11 6 1 252.14 259.03 17.42 o -9 7 1 34.10 50.59 13.90 o -8 7 1 252.63 267.33 16.58 o -7 7 1 482.71 506.79 22.58 o -6 7 1 344.56 369.89 22.67 o -5 7 1 13.79 18.30 6.37 o -4 7 1 93.57 94.24 7.44 o -3 7 1 645.87 616.12 22.35 o -2 7 1 2162.45 2043.02 59.76 o -1 7 1 131.54 122.89 9.60 o 0 7 1 610.24 597.04 21.18 o 1 7 1 136.58 127.07 9.73 o 2 7 1 2162.55 2153.22 82.35 o 3 7 1 668.60 658.49 18.66 o 4 7 1 43.33 45.36 7.30 o 5 7 1 14.95 12.62 10.52 o 6 7 1 398.31 399.10 14.34 o 7 7 1 483.62 459.79 42.37 o 8 7 1 212.17 203.54 14.07 o 9 7 1 36.03 23.89 10.09 o -8 8 1 13.82 9.39 9.93 o -7 8 1 429.94 458.29 20.39 o -6 8 1 156.86 150.67 12.22 o -5 8 1 200.02 199.20 13.03 o -4 8 1 354.05 326.00 15.88 o -3 8 1 107.29 90.49 9.74 o -2 8 1 33.21 31.35 7.84 o -1 8 1 540.60 495.73 26.62 o 0 8 1 104.00 90.76 12.04 o 1 8 1 667.69 629.91 28.17 o 2 8 1 33.49 31.91 10.22 o 3 8 1 60.86 43.01 11.71 o 4 8 1 344.16 328.87 15.78 o 5 8 1 226.90 216.22 13.37 o 6 8 1 159.59 149.78 12.00 o 7 8 1 389.44 379.16 56.75 o 8 8 1 14.90 10.50 9.63 o -5 9 1 131.43 139.88 12.49 o -4 9 1 525.28 510.01 21.40 o -3 9 1 57.27 43.24 12.18 o -2 9 1 90.77 87.30 13.34 o -1 9 1 132.51 117.34 14.16 o 0 9 1 291.71 255.61 18.50 o 1 9 1 131.39 120.27 13.89 o 2 9 1 108.53 81.36 13.03 o 3 9 1 58.41 46.26 12.58 o 4 9 1 498.76 496.49 27.93 o 5 9 1 133.83 135.99 16.47 o 0 0 2 6705.90 6356.82 182.42 o 1 0 2 6.12 17.28 2.24 o 2 0 2 1130.27 1061.08 26.40 o 3 0 2 386.85 359.21 10.29 o 4 0 2 124.94 84.81 4.45 o 5 0 2 2343.05 2325.45 57.15 o 6 0 2 2428.83 2397.94 59.32 o 7 0 2 1353.44 1545.60 39.80 o 8 0 2 581.26 532.25 16.57 o 9 0 2 1143.32 1158.54 31.83 o 10 0 2 349.76 361.09 11.98 o 11 0 2 226.24 232.99 9.90 o 12 0 2 849.66 873.87 23.20 o 13 0 2 296.96 302.22 14.63 o -13 1 2 158.27 162.91 9.89 o -12 1 2 251.86 268.13 11.22 o -11 1 2 112.34 113.63 7.58 o -10 1 2 534.76 542.58 15.55 o -9 1 2 890.22 892.97 22.09 o -8 1 2 321.00 325.56 11.89 o -7 1 2 1517.83 1483.31 38.24 o -6 1 2 1783.13 1768.56 44.49 o -5 1 2 1637.21 1597.44 40.08 o -4 1 2 962.54 946.87 24.41 o -3 1 2 5861.59 6214.49 290.02 o -2 1 2 15216.20 14425.65 306.31 o -1 1 2 2735.98 2712.24 56.97 o 0 1 2 680.71 759.40 17.60 o 1 1 2 2650.77 2695.49 64.93 o 2 1 2 15206.71 15447.56 936.59 o 3 1 2 6476.89 6644.41 191.69 o 4 1 2 955.22 942.11 24.20 o 5 1 2 1353.33 1325.85 33.67 o 6 1 2 1799.46 1785.46 44.93 o 7 1 2 1524.75 1511.32 39.01 o 8 1 2 336.93 352.47 12.42 o 9 1 2 911.79 917.00 26.22 o 10 1 2 549.47 550.64 15.68 o 11 1 2 126.81 125.65 10.33 o 12 1 2 248.60 258.78 12.86 o 13 1 2 172.83 187.73 12.29 o -13 2 2 25.24 15.98 9.73 o -12 2 2 322.85 338.82 29.59 o -11 2 2 50.36 41.48 7.22 o -10 2 2 916.26 938.92 23.60 o -9 2 2 46.32 41.01 5.65 o -8 2 2 2084.68 2048.27 44.91 o -7 2 2 105.95 113.02 6.54 o -6 2 2 1628.92 1508.02 38.80 o -5 2 2 342.36 355.21 11.04 o -4 2 2 3197.37 3225.42 161.05 o -3 2 2 976.16 1020.92 26.61 o -2 2 2 4101.22 4148.98 105.11 o -1 2 2 3922.91 4354.05 334.58 o 0 2 2 11013.14 10662.42 259.98 o 1 2 2 3868.44 4043.84 118.61 o 2 2 2 3788.73 4353.95 274.83 o 3 2 2 957.25 1017.63 44.89 o 4 2 2 3507.71 3529.63 103.08 o 5 2 2 352.00 385.30 11.68 o 6 2 2 1588.42 1555.07 39.59 o 7 2 2 91.45 104.19 6.31 o 8 2 2 2213.04 2225.95 56.37 o 9 2 2 44.63 37.42 8.22 o 10 2 2 834.05 850.98 31.05 o 11 2 2 56.80 63.66 8.15 o 12 2 2 326.13 348.96 15.07 o 13 2 2 25.15 19.30 8.29 o -13 3 2 194.59 195.69 15.44 o -12 3 2 161.84 167.11 13.67 o -11 3 2 438.26 436.16 16.63 o -10 3 2 631.48 643.68 21.11 o -9 3 2 1297.45 1278.01 40.85 o -8 3 2 1773.68 1747.29 48.56 o -7 3 2 109.32 95.19 6.63 o -6 3 2 139.76 133.71 6.53 o -5 3 2 863.22 788.11 21.17 o -4 3 2 1905.97 1914.44 67.67 o -3 3 2 2673.79 2836.78 330.43 o -2 3 2 1320.67 1557.89 228.77 o -1 3 2 5811.69 6541.48 544.75 o 0 3 2 10454.75 10921.63 958.71 o 1 3 2 5776.60 5842.67 160.63 o 2 3 2 1298.51 1463.22 134.35 o 3 3 2 2636.18 3023.70 261.68 o 4 3 2 1934.39 1936.52 58.12 o 5 3 2 770.97 741.68 25.55 o 6 3 2 135.92 135.31 6.27 o 7 3 2 174.92 172.80 21.70 o 8 3 2 1738.07 1751.02 56.33 o 9 3 2 1354.86 1324.02 44.85 o 10 3 2 635.49 628.15 24.03 o 11 3 2 385.98 376.07 19.14 o 12 3 2 158.19 143.09 21.30 o 13 3 2 189.32 185.55 15.69 o -12 4 2 314.73 312.83 25.66 o -11 4 2 28.74 29.45 11.08 o -10 4 2 740.41 738.94 29.46 o -9 4 2 147.44 155.70 12.28 o -8 4 2 1251.10 1268.40 35.69 o -7 4 2 507.38 476.92 15.96 o -6 4 2 397.08 365.97 12.85 o -5 4 2 541.96 569.64 26.06 o -4 4 2 2455.16 2684.30 340.91 o -3 4 2 222.09 263.85 40.98 o -2 4 2 2358.52 2655.50 218.00 o -1 4 2 134.50 145.06 10.23 o 0 4 2 2771.16 2753.86 69.11 o 1 4 2 129.21 147.38 6.69 o 2 4 2 2148.23 2325.42 181.90 o 3 4 2 241.48 293.65 23.71 o 4 4 2 2411.99 2579.53 189.82 o 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