#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180957 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/37/2203761.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_2203761_Fobs loop_ _publ_author_name 'Meng, Bianhong' 'Huang, Shuping' 'Gao, Fei' _publ_section_title ; Redetermination of [HCu~2~{(CH~3~HXTA)(H)}(H~2~O)~2~]·4H~2~O [CH~3~HXTA = N,N'-(2-hydroxy-5-methyl-1,3-xylylene)bis(N-carboxymethylglycine)] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m797 _journal_page_last m799 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.705 _cell_angle_gamma 90.000 _cell_length_a 15.0895 _cell_length_b 10.8217 _cell_length_c 15.2048 _exptl_crystal_F_000 1276.00 _reflns_d_resolution_high 0.7833 _cod_data_source_file hb6044Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hs0474p in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.25 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 30413.28 32515.39 223.68 o 4 0 0 47895.54 51794.28 358.17 o 6 0 0 579.38 731.71 53.93 o 8 0 0 8698.51 10093.40 221.90 o 10 0 0 2120.94 1966.37 115.68 o 12 0 0 9946.71 8978.95 267.46 o 14 0 0 358.13 272.95 65.60 o 16 0 0 165.72 106.08 55.17 o 1 1 0 25921.29 27993.80 127.39 o 2 1 0 22842.77 24053.30 163.53 o 3 1 0 3550.45 2944.84 43.49 o 4 1 0 184.99 114.54 19.14 o 5 1 0 6869.81 7840.41 275.49 o 6 1 0 4508.43 3447.53 80.07 o 7 1 0 503.88 374.22 32.01 o 8 1 0 443.59 331.14 33.96 o 9 1 0 380.47 337.95 42.40 o 10 1 0 3295.89 3044.98 117.67 o 11 1 0 1420.59 1186.15 68.17 o 12 1 0 320.36 229.16 39.10 o 13 1 0 1865.60 1573.52 86.46 o 14 1 0 1562.08 1466.02 87.61 o 15 1 0 1368.51 1257.77 85.60 o 16 1 0 1557.21 1352.45 93.06 o 17 1 0 173.08 147.87 43.89 o 0 2 0 89.26 52.42 7.96 o 1 2 0 1253.88 1123.36 20.54 o 2 2 0 28829.08 33507.14 237.20 o 3 2 0 4986.93 5406.12 69.40 o 4 2 0 5158.63 5065.88 58.33 o 5 2 0 278.48 335.90 21.87 o 6 2 0 2478.27 2525.46 57.42 o 7 2 0 1339.34 1157.30 43.06 o 8 2 0 6402.53 6814.93 133.66 o 9 2 0 2953.98 3013.50 95.58 o 10 2 0 1046.98 986.49 60.36 o 11 2 0 2190.47 2267.66 132.08 o 12 2 0 130.66 81.38 28.80 o 13 2 0 7.32 16.50 21.46 o 14 2 0 4686.22 4042.80 142.45 o 15 2 0 13.56 26.12 25.43 o 16 2 0 1993.49 1752.05 105.14 o 17 2 0 133.66 132.79 40.59 o 1 3 0 42.92 86.08 9.17 o 2 3 0 2186.31 2238.95 36.29 o 3 3 0 3549.13 4218.41 63.40 o 4 3 0 61.70 56.02 9.79 o 5 3 0 1163.20 1204.08 33.60 o 6 3 0 758.55 888.71 31.13 o 7 3 0 9052.57 8637.90 98.78 o 8 3 0 7124.80 6191.33 210.91 o 9 3 0 262.59 247.04 28.00 o 10 3 0 8063.92 7265.68 158.04 o 11 3 0 5129.48 4793.14 136.43 o 12 3 0 884.55 666.32 58.74 o 13 3 0 358.55 313.23 46.92 o 14 3 0 1879.98 1707.55 95.88 o 15 3 0 152.47 105.93 36.27 o 16 3 0 101.63 63.59 33.32 o 17 3 0 230.94 200.08 48.37 o 0 4 0 20699.17 22603.83 173.46 o 1 4 0 492.57 453.22 19.49 o 2 4 0 5386.09 6114.91 66.28 o 3 4 0 988.20 1070.76 20.10 o 4 4 0 10029.10 11477.00 109.96 o 5 4 0 21178.33 22581.85 148.82 o 6 4 0 1284.30 1373.04 40.44 o 7 4 0 11449.81 11585.72 137.13 o 8 4 0 433.52 479.99 30.10 o 9 4 0 298.09 367.25 28.30 o 10 4 0 758.44 733.15 37.91 o 11 4 0 1029.99 984.08 51.82 o 12 4 0 2635.38 2378.09 81.35 o 13 4 0 1142.44 974.31 56.33 o 14 4 0 220.55 227.60 45.53 o 15 4 0 788.35 702.79 72.70 o 16 4 0 226.16 227.98 48.05 o 17 4 0 563.28 504.70 68.36 o 1 5 0 5167.70 5293.99 67.28 o 2 5 0 2592.90 2577.78 56.40 o 3 5 0 1929.96 1933.26 44.00 o 4 5 0 7577.23 8175.78 91.83 o 5 5 0 736.45 765.01 31.65 o 6 5 0 21871.52 22748.31 332.05 o 7 5 0 1473.56 1409.53 57.08 o 8 5 0 2787.46 2445.39 69.75 o 9 5 0 301.42 287.40 26.82 o 10 5 0 10.71 21.56 15.08 o 11 5 0 6223.52 5884.37 108.09 o 12 5 0 1332.88 1125.21 58.71 o 13 5 0 277.98 218.32 43.62 o 14 5 0 50.07 58.53 31.18 o 15 5 0 5.04 1.64 22.71 o 16 5 0 803.64 786.36 115.96 o 17 5 0 0.41 18.11 36.23 o 0 6 0 2452.82 2418.13 71.09 o 1 6 0 3346.05 3377.58 59.84 o 2 6 0 1852.85 2034.26 47.57 o 3 6 0 11014.89 11384.67 337.52 o 4 6 0 1.20 31.85 12.00 o 5 6 0 3699.90 3877.82 70.73 o 6 6 0 3.10 -2.48 9.93 o 7 6 0 330.04 445.26 30.23 o 8 6 0 4.13 2.85 12.16 o 9 6 0 13804.96 14581.41 158.38 o 10 6 0 8.85 10.38 15.34 o 11 6 0 2468.21 2293.52 83.16 o 12 6 0 1156.31 1118.04 63.24 o 13 6 0 3097.88 3082.33 129.24 o 14 6 0 669.09 637.24 69.27 o 15 6 0 776.11 805.42 80.91 o 16 6 0 4.09 -3.41 23.14 o 1 7 0 1.44 0.88 9.26 o 2 7 0 4238.17 3934.61 70.78 o 3 7 0 13845.95 14440.78 510.29 o 4 7 0 464.03 491.32 29.54 o 5 7 0 1383.91 1363.87 46.22 o 6 7 0 1.52 -8.54 13.25 o 7 7 0 8045.71 8258.98 142.50 o 8 7 0 1754.99 1702.55 65.64 o 9 7 0 4343.25 4288.43 91.70 o 10 7 0 4745.05 4144.32 150.83 o 11 7 0 183.29 198.22 33.16 o 12 7 0 227.81 247.92 37.78 o 13 7 0 895.29 762.59 58.66 o 14 7 0 478.77 536.08 65.28 o 15 7 0 2590.06 2620.70 130.18 o 16 7 0 5.41 21.82 38.15 o 0 8 0 684.30 772.06 50.23 o 1 8 0 2413.92 2265.89 57.93 o 2 8 0 361.84 369.77 28.19 o 3 8 0 1201.70 1020.85 41.30 o 4 8 0 1707.30 1597.69 52.02 o 5 8 0 3740.50 3783.68 79.29 o 6 8 0 1.08 5.54 14.49 o 7 8 0 368.59 361.12 31.38 o 8 8 0 654.27 617.58 41.77 o 9 8 0 405.48 295.81 37.03 o 10 8 0 1109.46 1021.33 58.96 o 11 8 0 11.02 17.00 19.74 o 12 8 0 299.96 339.33 43.03 o 13 8 0 660.50 670.39 58.47 o 14 8 0 936.32 908.69 142.79 o 15 8 0 528.61 552.36 91.81 o 1 9 0 6556.28 6176.55 143.34 o 2 9 0 886.38 1034.55 44.28 o 3 9 0 2.60 21.30 15.08 o 4 9 0 3.65 13.38 15.54 o 5 9 0 261.95 348.31 31.34 o 6 9 0 0.60 12.25 15.33 o 7 9 0 247.89 187.86 26.63 o 8 9 0 354.38 385.37 41.28 o 9 9 0 77.63 105.87 28.76 o 10 9 0 1443.85 1658.28 101.40 o 11 9 0 4003.34 4179.44 123.35 o 12 9 0 22.98 22.08 22.04 o 13 9 0 907.18 785.09 62.24 o 14 9 0 28.27 29.78 41.58 o 0 10 0 12.76 5.21 20.86 o 1 10 0 1480.89 1235.63 50.60 o 2 10 0 1814.58 2072.13 65.12 o 3 10 0 910.77 839.89 43.60 o 4 10 0 468.55 573.21 39.38 o 5 10 0 1931.45 1739.42 131.33 o 6 10 0 431.03 403.83 42.65 o 7 10 0 2090.75 2152.66 105.61 o 8 10 0 4.71 20.80 26.89 o 9 10 0 218.40 203.48 45.27 o 10 10 0 43.61 72.05 35.36 o 11 10 0 38.90 76.99 37.54 o 12 10 0 144.10 178.81 61.75 o 1 11 0 16.27 9.61 25.01 o 2 11 0 1479.38 1440.61 83.31 o 3 11 0 2416.44 2610.12 109.36 o 4 11 0 411.50 406.28 52.50 o 5 11 0 957.02 1032.52 108.14 o 6 11 0 114.20 189.51 62.44 o 7 11 0 854.58 857.41 104.16 o 9 11 0 459.04 537.39 92.49 o 10 11 0 109.43 110.88 64.64 o 0 12 0 727.50 823.93 99.35 o 1 12 0 2228.60 2317.60 108.67 o 2 12 0 65.22 121.20 39.00 o 3 12 0 1511.35 1819.96 97.38 o 4 12 0 48.10 27.31 41.17 o 5 12 0 347.73 439.41 83.44 o 6 12 0 0.53 22.23 43.78 o 7 12 0 300.78 401.12 85.22 o 8 12 0 844.00 1033.34 121.17 o 1 13 0 414.59 313.67 55.24 o 2 13 0 99.98 62.44 50.50 o 3 13 0 833.07 752.71 105.67 o 4 13 0 1041.12 1142.44 122.82 o 5 13 0 27.73 44.87 47.62 o -17 0 1 635.60 556.33 99.63 o -15 0 1 241.31 200.22 59.70 o -13 0 1 2616.40 1985.17 135.03 o -11 0 1 204.02 127.07 42.27 o -9 0 1 1145.77 988.60 76.85 o -7 0 1 26435.08 26591.46 330.04 o -5 0 1 15966.93 13724.09 199.40 o -3 0 1 17749.88 18693.87 184.99 o -1 0 1 11609.89 13072.93 127.49 o 1 0 1 3759.31 4342.57 92.90 o 3 0 1 2423.42 2501.99 48.74 o 5 0 1 7337.70 7202.93 151.09 o 7 0 1 22182.25 23561.42 324.00 o 9 0 1 763.97 561.96 62.58 o 11 0 1 575.79 396.18 63.54 o 13 0 1 184.73 90.98 44.46 o 15 0 1 4528.10 3924.50 210.10 o 17 0 1 2252.23 2067.23 167.56 o -18 1 1 44.22 30.11 31.83 o -17 1 1 1.21 -12.65 23.71 o -16 1 1 438.92 353.42 55.79 o -15 1 1 496.29 452.22 58.64 o -14 1 1 717.47 567.31 91.67 o -13 1 1 1782.86 1460.17 82.21 o -12 1 1 1023.19 910.15 63.53 o -11 1 1 7072.65 5932.05 184.37 o -10 1 1 5496.81 5083.46 126.25 o -9 1 1 103.11 147.65 26.77 o -8 1 1 8539.17 9172.66 235.55 o -7 1 1 3459.59 3007.64 80.71 o -6 1 1 1162.60 1048.68 45.24 o -5 1 1 53.80 73.28 14.49 o -4 1 1 5880.45 6533.86 88.82 o -3 1 1 121.64 121.91 10.87 o -2 1 1 864.46 1089.50 19.15 o -1 1 1 29530.16 32872.45 490.94 o 0 1 1 3590.48 3902.18 40.71 o 1 1 1 321.83 396.57 9.24 o 2 1 1 20284.14 20550.83 169.36 o 3 1 1 546.02 607.44 19.71 o 4 1 1 8236.91 8547.34 94.15 o 5 1 1 13555.32 14715.98 122.73 o 6 1 1 4820.03 4494.67 93.40 o 7 1 1 9165.54 10283.80 152.44 o 8 1 1 5810.22 5668.56 121.83 o 9 1 1 751.36 692.29 48.32 o 10 1 1 4822.73 4545.35 123.72 o 11 1 1 5151.56 5149.00 139.20 o 12 1 1 688.28 541.88 55.20 o 13 1 1 168.63 71.53 29.30 o 14 1 1 490.92 391.09 53.38 o 15 1 1 246.88 225.74 46.57 o 16 1 1 22.15 -0.14 24.24 o 17 1 1 97.56 63.85 33.89 o -18 2 1 52.57 49.13 44.60 o -17 2 1 4.10 -12.08 22.56 o -16 2 1 1853.88 1601.63 99.12 o -15 2 1 661.72 653.50 67.34 o -14 2 1 3334.89 3010.37 122.27 o -13 2 1 221.85 298.60 44.76 o -12 2 1 354.27 183.34 41.92 o -11 2 1 4055.31 3625.55 116.01 o -10 2 1 3673.19 3936.93 167.28 o -9 2 1 25245.42 26441.14 787.43 o -8 2 1 5679.10 6436.88 132.02 o -7 2 1 1422.76 1338.48 55.66 o -6 2 1 14.86 30.57 10.72 o -5 2 1 2730.99 3388.38 60.74 o -4 2 1 10949.82 11997.47 108.71 o -3 2 1 16472.75 18330.79 109.65 o -2 2 1 8300.31 9839.22 126.80 o -1 2 1 1311.70 1415.13 22.54 o 0 2 1 2193.57 2395.71 27.99 o 1 2 1 26083.39 28735.97 129.41 o 2 2 1 3912.30 4582.62 37.48 o 3 2 1 434.75 445.39 18.71 o 4 2 1 1517.42 1649.66 28.43 o 5 2 1 11515.88 11827.81 131.25 o 6 2 1 14019.10 14897.37 139.60 o 7 2 1 749.30 816.55 37.04 o 8 2 1 7414.88 6944.51 137.71 o 9 2 1 30493.40 26103.81 279.76 o 10 2 1 181.41 171.47 32.12 o 11 2 1 1.41 14.16 19.48 o 12 2 1 1380.27 1313.38 77.30 o 13 2 1 7640.82 7119.37 181.55 o 14 2 1 1197.75 1065.64 77.99 o 15 2 1 734.87 654.07 73.14 o 16 2 1 81.54 69.39 35.61 o 17 2 1 157.46 133.75 41.93 o -17 3 1 445.20 376.62 58.46 o -16 3 1 281.69 163.36 43.52 o -15 3 1 3774.95 3164.15 132.56 o -14 3 1 38.97 13.27 24.42 o -13 3 1 19.93 9.61 19.68 o -12 3 1 954.35 821.54 61.94 o -11 3 1 249.34 161.95 35.06 o -10 3 1 1385.97 1294.91 68.54 o -9 3 1 3539.61 3678.30 127.69 o -8 3 1 75.76 84.20 15.14 o -7 3 1 379.18 224.25 19.37 o -6 3 1 451.82 422.03 22.96 o -5 3 1 20198.13 20786.27 145.64 o -4 3 1 59.21 86.08 11.04 o -3 3 1 41633.98 46003.11 175.34 o -2 3 1 32.30 36.49 7.32 o -1 3 1 2624.16 2919.56 38.57 o 0 3 1 1767.06 1938.59 39.87 o 1 3 1 4377.63 4828.89 50.02 o 2 3 1 5599.38 6850.18 53.48 o 3 3 1 30720.59 32080.03 244.71 o 4 3 1 2369.26 2188.72 34.03 o 5 3 1 442.84 387.33 17.01 o 6 3 1 3298.92 3053.03 55.41 o 7 3 1 23060.58 25494.40 237.88 o 8 3 1 770.89 660.29 49.79 o 9 3 1 2384.57 2320.91 70.66 o 10 3 1 2056.06 2148.30 126.18 o 11 3 1 29.30 45.03 24.56 o 12 3 1 39.73 12.92 21.49 o 13 3 1 2692.56 2288.51 106.39 o 14 3 1 4.86 6.14 21.79 o 15 3 1 2661.08 2605.17 124.40 o 16 3 1 1005.06 831.46 81.21 o 17 3 1 78.50 98.01 37.47 o -17 4 1 632.64 583.51 69.56 o -16 4 1 149.43 100.78 36.79 o -15 4 1 92.10 85.84 27.48 o -14 4 1 764.52 718.41 53.72 o -13 4 1 710.25 634.71 48.58 o -12 4 1 6182.82 5938.39 127.24 o -11 4 1 1077.94 996.02 51.55 o -10 4 1 633.13 498.22 37.40 o -9 4 1 77.88 84.26 17.14 o -8 4 1 564.63 526.20 29.66 o -7 4 1 4739.97 4689.28 76.75 o -6 4 1 1077.71 949.04 34.29 o -5 4 1 12079.84 12068.76 108.75 o -4 4 1 4412.34 4737.04 64.59 o -3 4 1 8.98 80.59 18.80 o -2 4 1 15178.31 16773.48 173.53 o -1 4 1 205.49 112.96 11.56 o 0 4 1 52956.39 58635.75 368.19 o 1 4 1 4240.68 4104.45 53.22 o 2 4 1 33.79 26.80 6.36 o 3 4 1 8898.47 11011.38 201.93 o 4 4 1 2643.26 2693.00 38.63 o 5 4 1 3091.97 2886.79 43.10 o 6 4 1 807.28 1050.88 35.65 o 7 4 1 19.53 22.10 11.08 o 8 4 1 2988.56 2872.49 70.14 o 9 4 1 2168.16 1917.96 55.56 o 10 4 1 9669.05 9011.02 122.72 o 11 4 1 135.90 101.89 25.52 o 12 4 1 4720.70 3988.10 134.20 o 13 4 1 1740.01 1650.39 92.52 o 14 4 1 35.65 46.06 29.60 o 15 4 1 526.22 481.49 62.63 o 16 4 1 6.93 -1.69 23.23 o 17 4 1 1036.26 1074.90 88.44 o -17 5 1 499.04 483.33 66.70 o -16 5 1 45.73 66.03 33.70 o -15 5 1 17.69 14.93 25.62 o -14 5 1 860.57 742.12 85.70 o -13 5 1 865.53 695.40 51.54 o -12 5 1 13.57 0.44 15.49 o -11 5 1 779.54 563.79 37.70 o -10 5 1 87.23 86.78 19.58 o -9 5 1 895.33 1000.41 42.86 o -8 5 1 648.15 572.89 32.02 o -7 5 1 2797.77 2085.25 87.91 o -6 5 1 4148.87 4326.03 73.06 o -5 5 1 524.82 400.49 24.13 o -4 5 1 2195.84 2152.99 47.81 o -3 5 1 3624.10 3926.36 60.87 o -2 5 1 21551.48 24818.90 147.81 o -1 5 1 22014.45 24246.34 191.30 o 0 5 1 2648.61 3394.49 75.41 o 1 5 1 10240.45 10610.94 129.41 o 2 5 1 13797.20 15082.64 114.98 o 3 5 1 779.22 906.88 23.52 o 4 5 1 5588.73 5875.84 76.16 o 5 5 1 2288.79 2650.69 49.96 o 6 5 1 1998.62 1934.41 49.65 o 7 5 1 459.81 344.99 48.68 o 8 5 1 327.50 368.21 28.10 o 9 5 1 1448.40 1467.05 50.82 o 10 5 1 280.04 276.28 28.09 o 11 5 1 5185.10 5180.80 120.94 o 12 5 1 2214.61 1996.62 99.16 o 13 5 1 541.88 499.34 59.42 o 14 5 1 1330.92 1264.62 86.60 o 15 5 1 78.02 68.93 33.21 o 16 5 1 479.27 404.71 60.97 o -17 6 1 143.36 123.92 56.68 o -16 6 1 2799.78 2695.85 133.80 o -15 6 1 200.30 182.23 44.44 o -14 6 1 935.66 1002.26 77.68 o -13 6 1 1391.12 1290.07 84.52 o -12 6 1 2521.91 2294.62 83.70 o -11 6 1 20.75 29.36 17.34 o -10 6 1 81.27 68.87 27.17 o -9 6 1 54.36 42.82 16.65 o -8 6 1 406.85 271.41 25.77 o -7 6 1 4477.44 4528.59 82.39 o -6 6 1 88.12 82.47 16.08 o -5 6 1 4660.75 4593.72 76.76 o -4 6 1 22721.37 25081.03 170.49 o -3 6 1 2862.88 3077.49 59.18 o -2 6 1 8788.63 10137.73 102.78 o -1 6 1 164.30 185.27 17.61 o 0 6 1 1603.98 1967.92 63.67 o 1 6 1 79.35 63.80 12.85 o 2 6 1 3594.50 3669.78 62.98 o 3 6 1 37.86 27.57 11.24 o 4 6 1 3119.75 3186.33 62.48 o 5 6 1 3233.15 2960.16 61.90 o 6 6 1 3928.74 3784.44 95.50 o 7 6 1 98.48 88.19 17.56 o 8 6 1 1853.46 1626.41 67.14 o 9 6 1 2966.26 2817.64 71.16 o 10 6 1 812.72 943.56 54.66 o 11 6 1 59.59 65.54 24.35 o 12 6 1 94.22 96.98 27.89 o 13 6 1 227.30 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