#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013233.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_2013233_Fobs loop_ _publ_author_name 'Wang, Jinping' 'Hu, Ninghai' 'Yang, Kuiyue' 'Zhang, Haiyuan' 'Niu, Chunji' _publ_section_title ; Tetra-\m-\a-alanine-bis[tetraaquagadolinium(III)] hexaperchlorate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m52 _journal_page_last m54 _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 78.420 _cell_angle_beta 64.689 _cell_angle_gamma 65.696 _cell_length_a 11.0566 _cell_length_b 11.0584 _cell_length_c 11.3389 _exptl_crystal_F_000 694.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file vj1183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M084B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.00 _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 0 712.20 714.20 41.67 o 2 0 0 37379.32 40734.08 582.70 o 3 0 0 683.55 1430.45 74.22 o 4 0 0 5132.16 5873.76 137.92 o 5 0 0 3682.44 2911.54 102.72 o 6 0 0 129.37 251.70 20.71 o 7 0 0 4819.51 5056.15 134.23 o 8 0 0 35.14 71.20 24.63 o 9 0 0 2788.42 2817.00 196.91 o 10 0 0 107.03 95.57 29.16 o 11 0 0 397.84 356.59 41.16 o -11 1 0 834.50 786.09 103.63 o -10 1 0 545.30 511.26 38.68 o -9 1 0 1913.96 1892.49 59.13 o -8 1 0 269.80 253.47 28.31 o -7 1 0 2092.18 1807.46 168.93 o -6 1 0 51.38 52.99 20.10 o -5 1 0 3843.13 3684.23 122.02 o -4 1 0 8175.84 6650.63 160.03 o -3 1 0 5926.80 6326.03 135.49 o -2 1 0 25512.40 26075.68 347.55 o -1 1 0 3744.20 2758.38 77.99 o 0 1 0 15973.07 14932.40 552.48 o 1 1 0 6770.92 6720.32 225.54 o 2 1 0 549.46 598.16 76.67 o 3 1 0 6569.36 6491.34 121.33 o 4 1 0 4396.45 4658.61 140.14 o 5 1 0 6258.91 6937.60 164.14 o 6 1 0 1727.33 1708.50 66.96 o 7 1 0 5227.79 5251.64 209.01 o 8 1 0 45.57 8.23 23.04 o 9 1 0 1180.19 1006.94 67.85 o 10 1 0 236.20 258.77 42.40 o 11 1 0 447.25 392.50 38.98 o -10 2 0 218.01 199.57 46.16 o -9 2 0 1724.23 1631.50 78.59 o -8 2 0 101.84 163.03 39.28 o -7 2 0 5058.93 4582.55 160.92 o -6 2 0 22.20 52.69 29.96 o -5 2 0 8870.79 8912.67 266.38 o -4 2 0 2434.50 3245.15 162.43 o -3 2 0 331.28 299.44 23.28 o -2 2 0 7450.27 8236.20 215.20 o -1 2 0 13898.60 12727.22 246.92 o 0 2 0 19406.63 16446.41 247.62 o 1 2 0 4408.05 3082.27 83.98 o 2 2 0 54533.07 59070.73 556.60 o 3 2 0 191.56 145.99 17.24 o 4 2 0 702.18 490.69 24.34 o 5 2 0 3867.56 3941.45 177.43 o 6 2 0 468.27 453.70 33.37 o 7 2 0 4195.46 4097.57 170.59 o 8 2 0 531.72 671.96 46.54 o 9 2 0 1541.30 1761.04 86.08 o 10 2 0 77.87 62.95 35.04 o 11 2 0 1265.57 1380.84 76.98 o 12 2 0 305.28 343.98 53.88 o -10 3 0 291.54 257.74 47.39 o -9 3 0 1686.19 1643.73 82.81 o -8 3 0 36.29 44.15 37.20 o -7 3 0 1704.65 1692.65 84.46 o -6 3 0 11.67 46.96 32.50 o -5 3 0 542.81 468.12 38.93 o -4 3 0 4712.93 4476.83 192.89 o -3 3 0 27.72 37.01 23.01 o -2 3 0 18248.37 16750.21 361.36 o -1 3 0 866.68 707.13 38.76 o 0 3 0 13180.36 12506.05 248.18 o 1 3 0 3088.98 2516.56 96.68 o 2 3 0 15162.75 16008.21 247.54 o 3 3 0 2961.12 2116.60 96.16 o 4 3 0 1054.30 1416.29 74.40 o 5 3 0 6325.85 5393.69 207.12 o 6 3 0 2107.67 1879.03 105.70 o 7 3 0 4026.59 4098.17 172.55 o 8 3 0 1313.41 1284.65 65.04 o 9 3 0 1919.85 2036.90 95.00 o 10 3 0 4.68 -9.49 32.49 o 11 3 0 627.03 590.45 57.83 o 12 3 0 448.54 542.74 57.87 o -9 4 0 875.28 769.95 63.54 o -8 4 0 75.59 101.56 38.05 o -7 4 0 1360.99 1300.27 67.15 o -6 4 0 98.57 187.56 38.24 o -5 4 0 2994.93 2556.74 126.10 o -4 4 0 60.33 106.73 30.54 o -3 4 0 2173.23 2091.86 98.70 o -2 4 0 1921.45 1818.20 87.35 o -1 4 0 361.32 341.75 26.40 o 0 4 0 3692.00 3090.87 143.25 o 1 4 0 730.92 505.89 27.68 o 2 4 0 12776.38 12358.60 239.31 o 3 4 0 8724.89 8736.13 210.24 o 4 4 0 5086.98 4015.67 161.76 o 5 4 0 4701.01 5047.67 196.42 o 6 4 0 2668.43 2890.65 133.22 o 7 4 0 4743.06 4634.20 183.37 o 8 4 0 841.83 846.45 49.46 o 9 4 0 3415.40 3358.52 125.80 o 10 4 0 351.41 462.12 47.42 o 11 4 0 934.77 932.37 65.46 o 12 4 0 313.58 297.17 48.06 o -8 5 0 132.33 133.72 42.66 o -7 5 0 2220.08 2078.71 87.33 o -6 5 0 37.44 25.27 34.75 o -5 5 0 2346.74 2109.09 101.75 o -4 5 0 88.79 64.37 32.23 o -3 5 0 1430.55 1190.53 63.56 o -2 5 0 6721.87 6981.24 241.64 o -1 5 0 659.26 856.73 49.59 o 0 5 0 15009.87 12692.35 324.53 o 1 5 0 1606.62 1514.50 74.73 o 2 5 0 11696.42 11032.69 256.17 o 3 5 0 197.84 190.55 19.48 o 4 5 0 5133.10 5231.20 190.47 o 5 5 0 3446.52 3423.12 159.89 o 6 5 0 759.90 803.22 41.93 o 7 5 0 7454.58 7059.87 211.49 o 8 5 0 273.48 305.16 38.66 o 9 5 0 3415.58 3184.04 124.16 o 10 5 0 30.34 34.75 32.03 o 11 5 0 640.26 687.23 57.36 o 12 5 0 186.02 191.64 47.65 o -8 6 0 191.72 175.76 52.73 o -7 6 0 1249.14 1209.16 76.32 o -6 6 0 136.87 89.28 39.75 o -5 6 0 937.73 978.55 59.65 o -4 6 0 708.18 609.07 49.70 o -3 6 0 2942.38 3066.81 149.97 o -2 6 0 3868.96 3352.50 150.76 o -1 6 0 1900.46 1812.86 97.25 o 0 6 0 8450.62 7380.96 250.73 o 1 6 0 0.46 94.20 24.04 o 2 6 0 4576.74 4159.55 167.05 o 3 6 0 1147.11 1069.20 58.79 o 4 6 0 4648.57 4375.70 174.64 o 5 6 0 8160.54 7864.54 229.36 o 6 6 0 1583.80 1452.83 69.12 o 7 6 0 3671.65 3866.93 153.16 o 8 6 0 480.15 472.48 42.57 o 9 6 0 1506.36 1488.39 70.81 o 10 6 0 14.48 37.19 31.37 o 11 6 0 566.18 706.38 59.13 o 12 6 0 307.15 333.27 53.13 o -7 7 0 1098.63 1126.86 77.57 o -6 7 0 1.24 -2.63 35.97 o -5 7 0 1284.49 1433.41 69.37 o -4 7 0 333.41 250.35 42.99 o -3 7 0 2587.25 2263.66 107.49 o -2 7 0 1232.52 1049.94 65.10 o -1 7 0 335.88 309.85 40.19 o 0 7 0 4436.06 3914.90 187.57 o 1 7 0 642.04 618.21 39.25 o 2 7 0 2097.79 2086.26 99.29 o 3 7 0 1396.89 1447.41 64.14 o 4 7 0 1303.59 1293.79 72.61 o 5 7 0 5442.95 4757.56 173.82 o 6 7 0 298.21 316.63 34.44 o 7 7 0 4158.84 4093.14 155.82 o 8 7 0 4.28 23.10 30.99 o 9 7 0 2741.13 2727.67 105.53 o 10 7 0 0.88 19.16 32.78 o 11 7 0 1191.85 1044.12 70.16 o 12 7 0 167.86 116.63 47.65 o -6 8 0 0.61 0.66 44.05 o -5 8 0 1327.52 1345.03 82.49 o -4 8 0 726.12 600.64 53.91 o -3 8 0 906.36 941.87 65.77 o -2 8 0 1728.16 1696.06 83.34 o -1 8 0 522.89 572.37 51.34 o 0 8 0 3266.73 3146.70 140.05 o 1 8 0 8.13 35.31 31.37 o 2 8 0 1144.77 856.02 50.81 o 3 8 0 129.39 271.17 30.55 o 4 8 0 694.21 654.70 38.96 o 5 8 0 2784.50 2755.78 123.93 o 6 8 0 363.42 375.72 38.02 o 7 8 0 3215.44 3138.55 125.74 o 8 8 0 153.59 179.05 34.68 o 9 8 0 1457.30 1437.46 70.48 o 10 8 0 11.42 17.75 30.34 o 11 8 0 786.96 768.37 65.97 o -5 9 0 639.52 696.79 67.05 o -4 9 0 573.29 611.47 59.79 o -3 9 0 200.79 258.89 51.04 o -2 9 0 1177.32 1025.41 69.25 o -1 9 0 514.76 484.70 49.53 o 0 9 0 1294.84 1122.57 59.59 o 1 9 0 31.26 80.69 33.25 o 2 9 0 2023.91 2125.74 105.00 o 3 9 0 261.86 266.66 32.36 o 4 9 0 1168.17 1217.25 58.63 o 5 9 0 1251.00 1355.66 63.85 o 6 9 0 635.69 642.67 44.67 o 7 9 0 1552.63 1585.42 78.22 o 8 9 0 289.61 342.54 40.91 o 9 9 0 1285.95 1260.50 70.59 o 10 9 0 0.38 -4.79 34.65 o 11 9 0 788.92 777.45 70.58 o -4 10 0 101.63 127.87 47.07 o -3 10 0 373.20 456.81 60.21 o -2 10 0 229.76 203.92 49.55 o -1 10 0 505.99 577.58 57.71 o 0 10 0 642.29 684.79 57.47 o 1 10 0 99.45 145.27 37.12 o 2 10 0 1698.79 1894.40 84.34 o 3 10 0 187.29 167.99 33.00 o 4 10 0 576.03 663.30 46.35 o 5 10 0 323.21 341.87 37.07 o 6 10 0 655.06 609.03 49.19 o 7 10 0 1342.24 1339.73 63.63 o 8 10 0 152.79 173.02 36.47 o 9 10 0 1293.05 1201.74 71.05 o 10 10 0 4.07 40.48 32.78 o -2 11 0 406.73 413.77 55.51 o -1 11 0 394.57 478.88 60.21 o 0 11 0 1209.94 1174.80 73.29 o 1 11 0 239.93 245.49 44.47 o 2 11 0 1118.71 1038.61 64.02 o 3 11 0 1.15 -21.41 30.80 o 4 11 0 656.54 644.75 49.84 o 5 11 0 112.61 76.02 31.95 o 6 11 0 409.07 443.40 44.60 o 7 11 0 891.45 861.81 61.77 o 8 11 0 46.73 74.58 37.01 o 9 11 0 873.89 838.98 67.41 o 10 11 0 27.53 58.42 38.79 o 0 12 0 513.20 494.81 67.11 o 1 12 0 74.49 63.51 41.05 o 2 12 0 532.72 523.61 57.33 o 3 12 0 44.67 49.88 37.57 o 4 12 0 762.98 890.99 60.32 o 5 12 0 463.75 369.31 49.79 o 6 12 0 415.44 475.35 50.15 o 7 12 0 693.62 754.02 60.76 o 8 12 0 74.30 115.55 40.30 o 9 12 0 565.26 570.96 59.59 o 3 13 0 20.37 7.33 38.41 o 4 13 0 632.00 533.01 62.15 o 5 13 0 202.80 184.61 42.02 o 6 13 0 171.10 219.36 45.39 o 7 13 0 334.13 313.27 52.10 o -5 -13 1 41.71 43.68 39.17 o -4 -13 1 778.74 750.33 66.90 o -3 -13 1 11.43 14.37 41.04 o -8 -12 1 493.04 574.65 57.78 o -7 -12 1 255.24 300.58 45.13 o -6 -12 1 715.64 835.11 60.39 o -5 -12 1 22.11 61.99 37.66 o -4 -12 1 831.12 969.46 64.95 o -3 -12 1 197.79 210.84 44.27 o -2 -12 1 494.32 683.80 59.86 o -1 -12 1 495.38 464.29 62.59 o 0 -12 1 284.99 313.87 56.42 o -9 -11 1 318.43 300.47 53.42 o -8 -11 1 493.85 484.16 53.84 o -7 -11 1 92.14 105.89 36.74 o -6 -11 1 1536.32 1816.53 76.43 o -5 -11 1 74.34 45.94 32.22 o -4 -11 1 1707.42 1787.43 76.80 o -3 -11 1 94.76 66.05 31.95 o -2 -11 1 1116.58 985.28 61.18 o -1 -11 1 159.22 178.95 39.76 o 0 -11 1 109.24 134.65 39.46 o 1 -11 1 499.21 494.82 60.15 o 2 -11 1 2.25 -6.10 38.97 o -10 -10 1 153.54 99.52 39.56 o -9 -10 1 257.74 271.63 42.59 o -8 -10 1 1136.73 1082.47 68.07 o -7 -10 1 118.57 132.03 35.43 o -6 -10 1 2349.06 2222.09 87.61 o -5 -10 1 11.81 18.50 30.99 o -4 -10 1 917.58 907.90 51.90 o -3 -10 1 43.02 82.94 29.21 o -2 -10 1 610.73 560.20 48.99 o -1 -10 1 1514.08 1828.48 71.27 o 0 -10 1 261.50 297.06 44.95 o 1 -10 1 1859.85 1919.39 84.91 o 2 -10 1 225.30 230.80 48.23 o 3 -10 1 631.13 633.17 60.28 o 4 -10 1 5.52 12.21 44.33 o -10 -9 1 249.61 311.86 49.27 o -9 -9 1 486.12 434.78 50.26 o -8 -9 1 676.83 714.43 50.22 o -7 -9 1 52.16 47.25 29.03 o -6 -9 1 1409.86 1260.89 75.80 o -5 -9 1 126.81 175.93 33.83 o -4 -9 1 1822.44 2237.39 102.95 o 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