#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/90/2229065.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_2229065_Fobs loop_ _publ_author_name 'Tai, Xi-Shi' _publ_section_title ; Hexaaquamagnesium bis{4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonate} dihydrate ; _journal_coeditor_code HB5780 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m132 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.668 _cell_angle_gamma 90.000 _cell_length_a 18.7737 _cell_length_b 6.2837 _cell_length_c 15.7591 _exptl_crystal_F_000 892.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb5780Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.44 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 170.09 205.94 16.81 o 4 0 0 614.89 638.47 38.64 o 5 0 0 440.42 604.29 49.80 o 6 0 0 2861.33 2751.13 64.99 o 7 0 0 141.45 182.86 23.04 o 8 0 0 3641.85 3598.46 6.81 o 9 0 0 98.78 114.82 21.07 o 10 0 0 3154.66 3218.92 50.30 o 11 0 0 5099.63 4925.18 136.57 o 12 0 0 305.59 367.12 55.11 o 13 0 0 5896.23 5168.23 58.49 o 14 0 0 1789.52 1763.54 21.14 o 15 0 0 2107.76 2227.81 53.28 o 16 0 0 2655.83 2505.00 21.80 o 17 0 0 148.37 109.30 54.32 o 18 0 0 1269.85 1377.16 25.03 o 19 0 0 142.51 251.41 69.30 o 20 0 0 32.25 75.46 73.28 o 21 0 0 95.14 126.18 91.29 o 1 1 0 89.30 124.28 53.28 o 2 1 0 34.78 76.83 39.32 o 3 1 0 7347.26 7429.70 50.27 o 4 1 0 596.66 730.67 42.70 o 5 1 0 8435.62 8146.20 84.85 o 6 1 0 6985.73 6750.05 152.12 o 7 1 0 2418.32 2441.56 64.47 o 8 1 0 20162.89 18614.17 164.50 o 9 1 0 206.44 285.10 22.33 o 10 1 0 2681.18 2729.15 71.47 o 11 1 0 735.57 719.87 12.83 o 12 1 0 134.27 219.91 25.48 o 13 1 0 3.80 11.54 20.46 o 14 1 0 403.07 451.67 15.47 o 15 1 0 20.98 44.11 20.50 o 16 1 0 330.50 339.97 31.58 o 17 1 0 244.77 238.58 11.66 o 18 1 0 598.01 638.88 50.75 o 19 1 0 252.35 370.27 50.41 o 20 1 0 68.23 72.87 15.18 o 21 1 0 551.82 541.43 39.48 o 0 2 0 3629.16 4060.58 91.10 o 1 2 0 245.66 329.77 58.09 o 2 2 0 5185.43 4995.98 156.16 o 3 2 0 546.34 606.37 38.77 o 4 2 0 409.23 431.48 23.82 o 5 2 0 1.68 15.57 14.46 o 6 2 0 1309.63 1405.18 132.22 o 7 2 0 1499.78 1464.71 39.70 o 8 2 0 700.49 746.79 21.35 o 9 2 0 453.29 470.74 20.04 o 10 2 0 210.27 218.87 17.11 o 11 2 0 79.44 92.17 19.45 o 12 2 0 71.45 116.99 21.74 o 13 2 0 1.54 7.80 30.21 o 14 2 0 4.64 25.66 15.95 o 15 2 0 92.57 138.37 20.62 o 16 2 0 246.36 234.71 54.28 o 17 2 0 65.83 81.69 16.64 o 18 2 0 14.39 14.86 4.72 o 19 2 0 99.05 104.86 38.90 o 20 2 0 209.38 249.75 61.00 o 21 2 0 5.92 34.29 53.07 o 1 3 0 30.17 40.15 16.71 o 2 3 0 47.73 50.54 10.90 o 3 3 0 456.70 481.85 34.26 o 4 3 0 934.63 915.24 136.43 o 5 3 0 5015.84 4797.03 64.50 o 6 3 0 2860.55 2708.95 52.43 o 7 3 0 2127.27 2371.00 43.81 o 8 3 0 2353.84 2365.90 36.90 o 9 3 0 465.77 533.95 38.27 o 10 3 0 31.52 30.94 56.48 o 11 3 0 1977.49 2269.82 56.88 o 12 3 0 125.65 133.17 25.64 o 13 3 0 186.48 179.70 14.38 o 14 3 0 15.60 23.30 27.00 o 15 3 0 48.56 65.15 13.29 o 16 3 0 1.68 5.44 16.63 o 17 3 0 153.46 184.67 22.36 o 18 3 0 261.83 261.34 21.33 o 19 3 0 288.41 383.39 43.02 o 20 3 0 13.54 29.11 31.92 o 0 4 0 3932.31 4091.39 102.86 o 1 4 0 0.88 15.48 40.94 o 2 4 0 3704.81 3538.12 57.11 o 3 4 0 2886.18 2547.33 48.19 o 4 4 0 39.12 45.76 13.61 o 5 4 0 1070.07 988.43 16.57 o 6 4 0 235.85 395.23 59.08 o 7 4 0 618.42 684.12 71.56 o 8 4 0 63.52 98.12 57.18 o 9 4 0 169.98 249.53 56.16 o 10 4 0 561.94 518.22 28.37 o 11 4 0 1333.38 1305.12 149.88 o 12 4 0 29.75 53.04 13.02 o 13 4 0 1739.41 1643.82 43.37 o 14 4 0 93.80 129.37 53.38 o 15 4 0 530.26 525.20 29.82 o 16 4 0 1368.86 1298.33 42.18 o 17 4 0 9.99 35.46 41.38 o 18 4 0 29.59 50.62 28.18 o 1 5 0 1471.22 1447.55 15.69 o 2 5 0 306.51 322.43 34.22 o 3 5 0 762.73 900.27 102.60 o 4 5 0 4.40 8.05 60.48 o 5 5 0 4868.32 4557.93 65.72 o 6 5 0 135.78 155.28 33.51 o 7 5 0 7.03 29.53 25.83 o 8 5 0 607.64 575.39 43.17 o 9 5 0 111.31 211.08 40.76 o 10 5 0 448.05 457.53 62.78 o 11 5 0 5.51 10.66 19.34 o 12 5 0 152.97 132.77 40.53 o 13 5 0 171.89 263.99 46.38 o 14 5 0 37.25 41.68 43.73 o 15 5 0 18.67 24.16 7.75 o 16 5 0 104.96 86.68 18.62 o 0 6 0 348.92 453.81 119.26 o 1 6 0 9.53 15.35 1.14 o 2 6 0 9.56 19.57 19.94 o 3 6 0 14.50 22.14 28.17 o 4 6 0 337.64 443.90 61.62 o 5 6 0 70.65 57.99 16.67 o 6 6 0 1.41 36.34 62.64 o 7 6 0 35.77 34.23 45.46 o 8 6 0 309.41 391.93 49.02 o 9 6 0 135.44 222.16 73.31 o 10 6 0 9.97 16.45 38.61 o 11 6 0 1.91 25.86 40.86 o 12 6 0 83.54 87.76 14.77 o 13 6 0 33.90 26.74 16.87 o 1 7 0 6.53 7.54 10.19 o 2 7 0 6.73 30.20 24.57 o 3 7 0 0.93 60.02 59.49 o 4 7 0 38.27 50.04 26.42 o 5 7 0 260.82 274.73 50.23 o 6 7 0 2.63 6.10 4.92 o 7 7 0 6.34 26.95 19.20 o 8 7 0 37.62 35.79 26.03 o 9 7 0 16.99 33.11 52.41 o -22 1 1 111.40 79.71 97.83 o -21 1 1 631.82 605.82 51.24 o -20 1 1 117.56 121.14 41.55 o -19 1 1 242.45 282.94 32.04 o -18 1 1 30.28 92.80 77.18 o -17 1 1 51.02 69.51 29.84 o -16 1 1 2883.48 2639.82 29.12 o -15 1 1 16.40 32.38 9.71 o -14 1 1 502.23 563.55 19.29 o -13 1 1 34.53 47.07 6.50 o -12 1 1 2677.31 2664.03 82.19 o -11 1 1 671.27 637.99 46.73 o -10 1 1 128.63 192.23 18.16 o -9 1 1 1951.96 2047.03 86.42 o -8 1 1 54.63 154.68 22.29 o -7 1 1 496.57 531.10 15.97 o -6 1 1 8286.17 7816.48 22.25 o -5 1 1 5959.17 5658.66 162.65 o -4 1 1 129.89 204.00 27.47 o -3 1 1 19129.74 18212.43 100.74 o -2 1 1 8819.21 9325.58 302.05 o -1 1 1 557.14 551.86 57.35 o 0 1 1 13078.90 12722.65 76.41 o 1 1 1 2150.44 2349.64 98.04 o 2 1 1 7472.79 7299.41 40.36 o 3 1 1 240.80 410.44 48.65 o 4 1 1 20.18 24.80 34.17 o 5 1 1 2961.92 3052.09 52.66 o 6 1 1 5600.70 5903.27 49.61 o 7 1 1 8.41 16.93 7.90 o 8 1 1 5969.30 5731.21 91.89 o 9 1 1 1016.52 1107.92 54.14 o 10 1 1 4157.51 4074.37 85.47 o 11 1 1 2642.52 2494.16 30.13 o 12 1 1 139.14 160.48 26.65 o 13 1 1 978.22 931.22 40.50 o 14 1 1 5.45 8.36 10.45 o 15 1 1 1534.95 1324.89 229.80 o 16 1 1 1.39 24.05 38.30 o 17 1 1 10.10 29.72 27.43 o 18 1 1 133.25 175.82 18.56 o 19 1 1 45.15 65.94 31.28 o 20 1 1 55.67 77.71 26.06 o 21 1 1 291.67 375.12 38.31 o -21 2 1 101.00 116.70 38.13 o -20 2 1 69.01 91.78 47.89 o -19 2 1 387.43 411.81 18.95 o -18 2 1 35.61 61.24 30.59 o -17 2 1 244.06 294.51 18.46 o -16 2 1 743.51 684.32 16.87 o -15 2 1 1006.34 1050.60 44.67 o -14 2 1 569.16 622.75 21.95 o -13 2 1 4688.68 4475.00 55.16 o -12 2 1 597.49 575.27 50.72 o -11 2 1 3697.67 3800.25 51.21 o -10 2 1 1746.26 2036.97 60.44 o -9 2 1 3203.65 3475.80 50.85 o -8 2 1 8618.50 8122.10 290.75 o -7 2 1 1553.21 1514.78 17.73 o -6 2 1 1256.11 1308.74 71.65 o -5 2 1 688.26 773.10 22.47 o -4 2 1 6921.00 6631.07 68.94 o -3 2 1 144.33 266.96 28.10 o -2 2 1 3130.65 3093.75 10.51 o -1 2 1 386.23 449.50 42.36 o 0 2 1 7201.76 7008.42 44.69 o 1 2 1 403.55 393.47 88.73 o 2 2 1 40694.32 37994.54 328.93 o 3 2 1 12907.96 12058.56 271.61 o 4 2 1 536.90 554.00 34.64 o 5 2 1 6823.69 6141.20 189.98 o 6 2 1 184.86 230.77 24.42 o 7 2 1 5158.84 4901.10 73.51 o 8 2 1 374.82 412.94 43.82 o 9 2 1 3465.33 3163.79 25.96 o 10 2 1 296.33 322.70 19.06 o 11 2 1 179.80 175.47 6.42 o 12 2 1 8.28 28.11 41.06 o 13 2 1 2209.09 2468.76 56.72 o 14 2 1 669.49 627.59 62.29 o 15 2 1 1540.30 1412.74 69.46 o 16 2 1 145.60 138.27 36.90 o 17 2 1 46.17 47.40 30.41 o 18 2 1 1360.89 1151.60 8.69 o 19 2 1 287.39 364.76 34.66 o 20 2 1 186.02 293.72 71.69 o -20 3 1 83.70 99.22 20.46 o -19 3 1 466.96 403.57 60.20 o -18 3 1 735.09 689.70 39.33 o -17 3 1 77.62 83.19 19.70 o -16 3 1 229.02 243.07 15.34 o -15 3 1 0.30 11.15 11.61 o -14 3 1 1523.51 1784.89 33.68 o -13 3 1 292.47 341.53 34.66 o -12 3 1 718.43 611.67 38.72 o -11 3 1 23.19 31.71 12.87 o -10 3 1 2833.09 2562.46 212.00 o -9 3 1 1114.71 1109.84 33.63 o -8 3 1 3075.68 3141.80 29.94 o -7 3 1 3894.32 3763.19 37.12 o -6 3 1 227.80 326.22 38.65 o -5 3 1 4474.16 4201.19 57.31 o -4 3 1 0.52 10.35 28.71 o -3 3 1 1747.88 2130.73 69.02 o -2 3 1 1207.58 1197.42 37.92 o -1 3 1 705.15 713.47 92.53 o 0 3 1 554.49 536.19 79.35 o 1 3 1 2564.89 2364.05 53.04 o 2 3 1 4840.63 4915.00 54.90 o 3 3 1 3018.17 3077.93 42.74 o 4 3 1 10327.56 9974.54 75.62 o 5 3 1 11.53 17.79 39.50 o 6 3 1 299.33 345.29 39.24 o 7 3 1 3128.32 2890.67 27.39 o 8 3 1 2630.75 2508.16 105.53 o 9 3 1 1175.52 1193.39 30.02 o 10 3 1 3466.74 3128.53 119.07 o 11 3 1 561.20 558.69 20.26 o 12 3 1 535.96 604.70 29.75 o 13 3 1 286.25 280.85 28.39 o 14 3 1 4.16 11.90 6.02 o 15 3 1 121.18 185.43 16.11 o 16 3 1 13.50 15.42 6.67 o 17 3 1 555.67 536.73 26.61 o 18 3 1 21.39 35.33 10.45 o 19 3 1 77.51 69.80 29.73 o -19 4 1 4.33 10.66 16.55 o -18 4 1 29.15 40.73 24.53 o -17 4 1 225.12 209.74 31.77 o -16 4 1 0.70 12.26 29.21 o -15 4 1 693.39 633.76 27.32 o -14 4 1 92.47 87.71 9.04 o -13 4 1 1.62 8.28 4.13 o -12 4 1 24.31 29.07 31.88 o -11 4 1 94.28 141.02 63.86 o -10 4 1 558.55 534.89 22.52 o -9 4 1 249.92 398.68 48.91 o -8 4 1 2.21 7.73 19.31 o -7 4 1 41.06 39.72 60.05 o -6 4 1 121.12 124.10 9.23 o -5 4 1 639.83 704.43 62.26 o -4 4 1 1334.03 1381.76 96.29 o -3 4 1 898.17 851.34 26.54 o -2 4 1 848.78 795.89 40.62 o -1 4 1 1440.89 1498.62 99.78 o 0 4 1 127.23 170.56 21.59 o 1 4 1 529.49 511.63 57.54 o 2 4 1 165.46 190.43 47.15 o 3 4 1 11.41 28.75 16.23 o 4 4 1 170.69 251.02 27.60 o 5 4 1 7.24 16.84 29.53 o 6 4 1 902.42 894.53 42.66 o 7 4 1 511.25 449.26 52.19 o 8 4 1 33.35 91.43 75.63 o 9 4 1 273.63 238.26 25.83 o 10 4 1 830.79 959.34 19.70 o 11 4 1 703.35 619.10 22.78 o 12 4 1 447.82 515.56 53.94 o 13 4 1 113.91 211.30 55.15 o 14 4 1 1.87 20.51 56.35 o 15 4 1 28.95 43.16 16.35 o 16 4 1 3.33 18.10 55.78 o 17 4 1 84.62 59.36 12.15 o 18 4 1 25.59 24.71 10.50 o -17 5 1 3.14 19.50 7.20 o -16 5 1 90.23 122.84 52.44 o -15 5 1 24.04 54.57 70.43 o -14 5 1 19.85 47.21 22.83 o -13 5 1 301.31 302.68 73.61 o -12 5 1 236.21 278.44 23.13 o -11 5 1 142.11 141.69 28.45 o -10 5 1 266.12 322.90 41.05 o -9 5 1 387.54 467.19 48.48 o -8 5 1 45.73 53.88 14.36 o -7 5 1 12.87 38.29 50.61 o -6 5 1 257.22 268.05 62.71 o -5 5 1 2380.57 2045.87 70.01 o -4 5 1 4.44 16.50 26.76 o -3 5 1 766.19 716.46 38.07 o -2 5 1 153.01 264.74 49.42 o -1 5 1 10.25 7.63 6.35 o 0 5 1 23.33 32.66 17.97 o 1 5 1 0.66 11.53 5.71 o 2 5 1 24.28 45.68 13.11 o 3 5 1 37.58 38.57 12.23 o 4 5 1 8.53 25.39 49.58 o 5 5 1 141.06 190.15 17.78 o 6 5 1 79.58 170.57 79.73 o 7 5 1 1838.13 1579.34 36.05 o 8 5 1 890.54 1145.59 255.91 o 9 5 1 307.60 363.14 23.06 o 10 5 1 129.31 156.97 33.91 o 11 5 1 227.30 329.23 46.88 o 12 5 1 0.89 11.39 36.06 o 13 5 1 354.25 391.25 65.54 o 14 5 1 76.47 78.49 8.60 o 15 5 1 8.24 18.29 22.49 o 16 5 1 13.23 21.42 15.23 o -14 6 1 109.71 118.27 34.50 o -13 6 1 206.93 239.01 36.21 o -12 6 1 147.25 246.81 34.82 o -11 6 1 639.35 552.06 72.64 o -10 6 1 162.78 193.40 72.57 o -9 6 1 25.30 78.30 66.45 o -8 6 1 104.40 124.54 36.74 o -7 6 1 233.43 233.74 17.62 o -6 6 1 89.60 124.31 39.86 o -5 6 1 77.52 97.33 39.50 o -4 6 1 4.37 33.26 44.76 o -3 6 1 175.68 185.13 19.52 o -2 6 1 415.87 381.10 20.52 o -1 6 1 59.52 82.78 54.44 o 0 6 1 625.42 541.39 32.04 o 1 6 1 211.58 303.45 38.52 o 2 6 1 189.26 326.07 53.22 o 3 6 1 1030.66 833.39 60.96 o 4 6 1 93.49 86.07 30.24 o 5 6 1 568.66 559.20 54.77 o 6 6 1 4.55 34.58 18.10 o 7 6 1 111.62 188.45 66.05 o 8 6 1 1.83 34.42 51.53 o 9 6 1 42.61 82.76 47.71 o 10 6 1 27.80 45.61 17.35 o 11 6 1 12.88 33.15 32.88 o 12 6 1 46.04 45.50 16.50 o 13 6 1 32.99 31.66 7.73 o -9 7 1 36.60 57.24 21.07 o -8 7 1 41.21 110.66 15.64 o -7 7 1 163.22 202.18 34.79 o -6 7 1 7.70 5.69 72.05 o -5 7 1 12.54 18.64 68.16 o -4 7 1 34.69 61.33 58.76 o -3 7 1 510.50 420.52 14.94 o -2 7 1 81.90 84.17 48.44 o -1 7 1 7.38 26.54 119.45 o 0 7 1 6.88 3.03 12.23 o 1 7 1 426.03 426.62 27.28 o 2 7 1 63.03 84.12 13.89 o 3 7 1 8.04 24.52 15.68 o 4 7 1 98.12 82.01 15.88 o 5 7 1 10.98 15.19 23.70 o 6 7 1 219.77 313.25 41.41 o 7 7 1 9.02 12.20 10.50 o 8 7 1 104.12 129.21 38.74 o -22 0 2 384.47 365.55 110.16 o -21 0 2 862.73 893.11 29.96 o -20 0 2 20.52 11.57 90.91 o -19 0 2 1923.20 2312.37 121.63 o -18 0 2 0.67 17.35 16.02 o -17 0 2 646.39 658.58 41.05 o -16 0 2 264.88 343.41 19.67 o -15 0 2 1533.74 1475.76 23.42 o -14 0 2 17.08 20.08 18.84 o -13 0 2 1327.68 1380.86 36.99 o -12 0 2 26.66 48.86 9.60 o -11 0 2 8568.27 8059.12 91.91 o -10 0 2 9817.06 9332.89 89.78 o -9 0 2 7415.81 7187.93 38.57 o -8 0 2 9627.66 9087.47 170.40 o -7 0 2 5919.54 5600.60 53.94 o -6 0 2 37029.91 34878.62 203.88 o -5 0 2 29359.96 27675.10 52.80 o -4 0 2 1422.81 1384.81 37.30 o -3 0 2 360.75 398.27 23.43 o -2 0 2 454.66 467.27 25.75 o -1 0 2 765.24 826.54 80.08 o 0 0 2 60.96 118.66 44.70 o 1 0 2 89.08 174.11 19.93 o 2 0 2 26364.96 26499.90 65.41 o 3 0 2 5419.09 5624.31 98.12 o 4 0 2 6750.09 6811.21 43.70 o 5 0 2 51596.57 48449.44 55.32 o 6 0 2 8522.65 8776.32 91.96 o 7 0 2 3221.17 3042.55 21.71 o 8 0 2 1440.39 1609.21 82.38 o 9 0 2 141.47 210.31 47.46 o 10 0 2 7019.48 6508.12 67.15 o 11 0 2 297.87 341.18 29.60 o 12 0 2 2371.57 2475.32 82.15 o 13 0 2 352.66 371.05 52.23 o 14 0 2 156.16 206.47 110.06 o 15 0 2 1964.63 1978.01 10.81 o 16 0 2 2439.47 2338.63 114.71 o 17 0 2 97.13 101.15 45.88 o 18 0 2 340.63 370.29 25.79 o 19 0 2 636.41 603.40 30.05 o 20 0 2 642.56 663.32 122.39 o 21 0 2 888.18 732.71 23.32 o -22 1 2 6.08 18.66 29.41 o -21 1 2 23.79 38.41 39.85 o -20 1 2 9.21 39.98 57.05 o -19 1 2 504.29 457.71 14.78 o -18 1 2 246.51 256.25 21.03 o -17 1 2 60.59 55.69 15.65 o -16 1 2 1132.01 1171.73 38.70 o -15 1 2 2508.55 2234.64 117.44 o -14 1 2 2137.62 2250.13 95.20 o -13 1 2 1747.43 1886.51 38.55 o -12 1 2 2126.29 2173.10 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