#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230514.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_2230514_Fobs loop_ _publ_author_name 'Wang, Ying' 'Wang, Xia' 'Li, Yu-Xian' 'Yang, Huai-Xia' 'Liu, Yan-Ju' _publ_section_title ; Bis[4-(2-hydroxybenzylideneamino)benzoato-\kO^1^]tetrakis(methanol-\kO)cadmium ; _journal_coeditor_code WM2478 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m685 _journal_page_last m686 _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 99.687 _cell_angle_gamma 90.000 _cell_length_a 15.5641 _cell_length_b 11.9374 _cell_length_c 8.8946 _exptl_crystal_F_000 740.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wm2478Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.27 _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 2 0 0 14571.52 16531.63 176.16 o 3 0 0 14908.11 15207.86 464.32 o 5 0 0 177.46 284.87 18.59 o 6 0 0 1063.35 1013.87 35.97 o 7 0 0 1285.62 1123.35 56.96 o 8 0 0 169.24 12.41 18.40 o 9 0 0 7280.70 7930.63 119.01 o 10 0 0 1243.77 1117.43 98.77 o 11 0 0 1363.83 1747.85 136.99 o 12 0 0 685.91 1271.50 104.93 o 13 0 0 989.51 1197.13 115.92 o 14 0 0 330.26 364.93 87.53 o 15 0 0 389.81 595.61 79.61 o 16 0 0 330.53 755.92 71.87 o 17 0 0 131.75 184.21 48.80 o 18 0 0 73.89 202.95 50.63 o 1 1 0 887.84 867.23 26.13 o 2 1 0 1475.51 1383.40 24.03 o 3 1 0 165.52 194.43 15.54 o 4 1 0 73.07 40.70 5.29 o 5 1 0 92.87 107.32 9.97 o 6 1 0 7.70 8.14 13.43 o 7 1 0 283.45 219.58 17.61 o 8 1 0 548.50 608.10 43.03 o 9 1 0 25.45 26.82 16.14 o 10 1 0 8.17 6.42 14.51 o 11 1 0 0.02 24.49 36.56 o 12 1 0 24.02 27.40 13.37 o 13 1 0 38.80 110.26 45.70 o 14 1 0 9.52 144.08 37.83 o 15 1 0 4.97 41.04 40.14 o 16 1 0 21.70 206.81 44.67 o 17 1 0 19.66 175.64 59.17 o 18 1 0 2.93 116.59 29.70 o 0 2 0 22182.21 21988.55 166.21 o 1 2 0 2509.64 2846.31 53.94 o 2 2 0 4459.50 3902.85 46.36 o 3 2 0 8321.96 8440.69 211.29 o 4 2 0 2250.75 2348.99 85.37 o 5 2 0 6017.91 5524.41 140.34 o 6 2 0 2103.08 1890.70 48.66 o 7 2 0 6294.39 5966.24 158.11 o 8 2 0 3749.08 3408.25 275.61 o 9 2 0 1869.01 1644.22 83.60 o 10 2 0 2632.07 2594.56 118.46 o 11 2 0 654.26 654.89 58.37 o 12 2 0 583.08 569.15 40.14 o 13 2 0 364.48 408.01 59.67 o 14 2 0 173.30 112.27 52.82 o 15 2 0 375.21 517.48 65.15 o 16 2 0 175.22 68.85 63.13 o 17 2 0 77.87 131.27 29.50 o 18 2 0 108.55 175.92 31.30 o 1 3 0 2051.57 1925.76 22.12 o 2 3 0 2313.14 2213.56 22.53 o 3 3 0 11638.34 10568.75 147.60 o 4 3 0 592.02 533.79 23.75 o 5 3 0 27.10 5.55 4.88 o 6 3 0 11.36 26.99 16.82 o 7 3 0 213.34 209.31 30.81 o 8 3 0 517.65 523.63 47.05 o 9 3 0 18.72 17.78 16.25 o 10 3 0 72.49 70.78 21.65 o 11 3 0 9.88 76.93 50.13 o 12 3 0 324.46 334.59 52.92 o 13 3 0 97.25 103.55 30.61 o 14 3 0 46.16 67.43 32.94 o 15 3 0 33.00 91.60 44.17 o 16 3 0 4.49 24.59 50.80 o 17 3 0 3.88 30.14 20.69 o 0 4 0 8779.44 8199.07 71.68 o 1 4 0 5435.03 4917.77 37.32 o 2 4 0 1930.33 1749.88 30.17 o 3 4 0 9306.80 8379.80 111.14 o 4 4 0 1000.67 935.06 34.89 o 5 4 0 2690.83 2260.39 84.65 o 6 4 0 1911.36 1965.26 52.68 o 7 4 0 2997.35 2819.51 70.69 o 8 4 0 4339.29 4383.82 215.90 o 9 4 0 2128.04 1749.01 100.60 o 10 4 0 2436.81 2220.72 113.15 o 11 4 0 364.54 313.56 94.48 o 12 4 0 2156.45 2305.80 250.00 o 13 4 0 111.73 146.16 26.25 o 14 4 0 19.42 22.59 14.68 o 15 4 0 106.44 91.41 43.78 o 16 4 0 119.39 100.16 23.57 o 17 4 0 71.65 65.68 46.70 o 1 5 0 102.37 86.07 13.43 o 2 5 0 259.66 263.41 21.54 o 3 5 0 1415.60 1270.99 24.40 o 4 5 0 7.76 13.30 6.24 o 5 5 0 904.41 892.82 33.97 o 6 5 0 8.37 12.79 7.54 o 7 5 0 13.31 44.32 27.80 o 8 5 0 8.81 11.98 14.57 o 9 5 0 42.70 88.26 74.28 o 10 5 0 0.09 26.77 37.39 o 11 5 0 116.84 113.63 23.63 o 12 5 0 56.16 29.80 33.48 o 13 5 0 53.23 65.97 25.94 o 14 5 0 1.18 27.11 21.40 o 15 5 0 10.28 30.64 53.23 o 16 5 0 5.80 97.50 46.94 o 17 5 0 0.16 48.44 17.52 o 0 6 0 4795.97 4599.29 97.71 o 1 6 0 3744.60 3689.09 58.93 o 2 6 0 2590.26 2486.49 73.59 o 3 6 0 5788.63 5911.50 87.54 o 4 6 0 4400.85 4365.59 87.09 o 5 6 0 1297.57 1279.69 44.56 o 6 6 0 1863.99 1716.37 54.21 o 7 6 0 1475.80 1612.35 70.80 o 8 6 0 953.31 950.23 98.21 o 9 6 0 634.89 648.84 60.44 o 10 6 0 491.55 464.85 74.66 o 11 6 0 209.95 288.85 46.64 o 12 6 0 976.54 962.21 79.46 o 13 6 0 398.53 415.26 62.68 o 14 6 0 29.12 55.20 18.61 o 15 6 0 357.83 284.06 111.55 o 16 6 0 132.05 94.26 27.88 o 1 7 0 13.59 31.38 11.12 o 2 7 0 59.61 86.55 17.09 o 3 7 0 25.64 27.82 8.64 o 4 7 0 11.16 26.65 12.05 o 5 7 0 120.54 136.33 22.28 o 6 7 0 537.60 542.40 47.75 o 7 7 0 261.38 326.83 44.17 o 8 7 0 2.43 16.38 10.33 o 9 7 0 38.28 100.39 18.35 o 10 7 0 12.05 30.27 14.04 o 11 7 0 3.74 21.79 11.60 o 12 7 0 53.52 61.88 18.88 o 13 7 0 155.09 148.56 38.89 o 14 7 0 26.59 14.28 38.47 o 15 7 0 0.19 61.42 50.97 o 0 8 0 1235.37 1198.27 47.75 o 1 8 0 1793.35 1709.41 43.28 o 2 8 0 1094.81 1021.65 60.13 o 3 8 0 767.50 720.95 40.08 o 4 8 0 2179.81 2196.18 77.32 o 5 8 0 938.04 968.33 60.70 o 6 8 0 2141.60 2068.98 64.67 o 7 8 0 1596.97 1520.36 73.83 o 8 8 0 1542.80 1676.50 85.42 o 9 8 0 929.34 990.71 61.33 o 10 8 0 573.82 662.46 53.41 o 11 8 0 552.60 594.50 43.31 o 12 8 0 59.29 93.46 25.29 o 13 8 0 131.53 135.81 30.38 o 14 8 0 57.02 38.53 15.56 o 15 8 0 227.69 222.50 35.92 o 1 9 0 304.90 321.58 24.61 o 2 9 0 16.49 4.26 6.93 o 3 9 0 1.40 20.10 10.53 o 4 9 0 256.30 256.49 27.78 o 5 9 0 26.21 59.76 15.77 o 6 9 0 2.71 15.77 13.99 o 7 9 0 0.18 52.46 45.58 o 8 9 0 130.01 84.39 22.61 o 9 9 0 63.97 37.36 17.69 o 10 9 0 27.34 23.04 15.88 o 11 9 0 19.06 27.78 13.95 o 12 9 0 31.69 37.18 13.38 o 13 9 0 4.78 15.48 11.09 o 14 9 0 56.25 69.37 18.98 o 0 10 0 2757.07 2660.26 110.62 o 1 10 0 1225.36 1394.09 55.62 o 2 10 0 274.52 285.51 22.68 o 3 10 0 1267.08 1236.02 49.20 o 4 10 0 998.62 1003.38 44.25 o 5 10 0 691.16 748.67 59.68 o 6 10 0 673.52 695.61 55.13 o 7 10 0 327.12 361.60 47.74 o 8 10 0 581.52 691.74 65.72 o 9 10 0 673.46 749.23 47.13 o 10 10 0 149.94 151.67 30.25 o 11 10 0 229.54 226.08 31.42 o 12 10 0 264.45 241.51 28.78 o 1 11 0 129.73 72.96 15.09 o 2 11 0 506.42 453.86 41.06 o 3 11 0 48.46 23.82 9.26 o 4 11 0 98.68 84.78 35.88 o 5 11 0 12.05 3.69 6.53 o 6 11 0 6.41 10.80 10.43 o 7 11 0 101.67 41.91 14.88 o 8 11 0 8.18 50.92 34.13 o 9 11 0 1.92 34.68 15.30 o 10 11 0 2.77 27.71 13.17 o 11 11 0 15.98 41.79 13.90 o 0 12 0 503.78 488.62 35.18 o 1 12 0 947.58 929.57 52.49 o 2 12 0 523.14 561.39 51.40 o 3 12 0 720.09 608.54 57.63 o 4 12 0 498.31 451.27 40.58 o 5 12 0 344.68 281.36 34.47 o 6 12 0 363.44 354.07 39.53 o 7 12 0 104.05 104.00 16.99 o 8 12 0 240.47 234.63 29.40 o 9 12 0 144.02 105.53 27.31 o 1 13 0 21.26 11.49 9.52 o 2 13 0 0.89 18.24 34.52 o 3 13 0 1.16 34.86 17.66 o 4 13 0 1.98 25.53 10.34 o 5 13 0 6.75 12.24 10.93 o 6 13 0 2.61 34.20 12.08 o 7 13 0 1.89 6.26 6.67 o 0 14 0 135.94 82.36 45.97 o 1 14 0 98.06 79.89 24.49 o 2 14 0 253.87 200.68 36.48 o 3 14 0 280.39 260.21 49.54 o -18 1 1 112.14 99.20 33.28 o -17 1 1 148.16 415.83 119.71 o -16 1 1 198.55 296.78 41.07 o -15 1 1 231.35 151.65 49.88 o -14 1 1 22.97 204.03 55.38 o -13 1 1 1714.68 1890.57 140.12 o -12 1 1 281.58 283.06 51.38 o -11 1 1 2292.08 2320.31 153.57 o -10 1 1 4884.81 5481.24 289.48 o -9 1 1 816.47 913.15 87.69 o -8 1 1 2242.05 2347.29 108.01 o -7 1 1 1079.45 1139.75 53.22 o -6 1 1 1492.20 1393.28 55.54 o -5 1 1 864.25 790.86 21.08 o -4 1 1 168.83 213.10 25.78 o -3 1 1 4669.50 5043.00 101.01 o -2 1 1 27721.13 28345.08 412.35 o -1 1 1 7554.15 7364.81 59.52 o 0 1 1 13037.82 13735.63 85.37 o 1 1 1 3722.11 3994.37 53.57 o 2 1 1 15178.68 14540.47 132.72 o 3 1 1 7626.34 8004.61 139.03 o 4 1 1 10094.79 9397.83 82.85 o 5 1 1 5336.39 5290.31 108.15 o 6 1 1 1828.88 1767.05 45.74 o 7 1 1 14093.38 16699.88 540.57 o 8 1 1 196.75 175.55 25.56 o 9 1 1 796.80 821.94 43.37 o 10 1 1 985.40 1055.42 51.70 o 11 1 1 228.61 288.44 37.58 o 12 1 1 483.70 602.22 43.64 o 13 1 1 479.67 495.04 49.16 o 14 1 1 647.27 839.93 63.83 o 15 1 1 280.75 349.40 45.65 o 16 1 1 159.18 105.15 35.48 o 17 1 1 251.68 489.45 112.13 o -18 2 1 0.87 94.93 32.79 o -17 2 1 11.56 97.44 53.13 o -16 2 1 0.43 50.77 54.96 o -15 2 1 2.21 15.06 18.63 o -14 2 1 89.74 65.89 136.12 o -13 2 1 451.48 490.10 63.08 o -12 2 1 10.60 43.11 37.39 o -11 2 1 313.85 308.65 41.17 o -10 2 1 333.42 301.09 39.92 o -9 2 1 67.04 58.63 25.32 o -8 2 1 72.21 77.78 17.99 o -7 2 1 376.98 313.79 41.72 o -6 2 1 25.18 7.79 12.45 o -5 2 1 200.52 262.55 15.85 o -4 2 1 1.13 7.02 4.36 o -3 2 1 34.97 42.60 11.29 o -2 2 1 7460.65 7360.39 86.50 o -1 2 1 18881.18 20503.59 187.60 o 0 2 1 3.48 10.81 4.92 o 1 2 1 1331.32 1317.87 18.14 o 2 2 1 112.54 129.37 9.22 o 3 2 1 9.98 10.31 6.90 o 4 2 1 561.86 496.81 26.19 o 5 2 1 375.96 407.37 27.17 o 6 2 1 46.04 71.52 10.84 o 7 2 1 143.29 156.06 15.79 o 8 2 1 263.85 275.18 36.99 o 9 2 1 0.61 5.48 8.23 o 10 2 1 136.93 113.73 17.18 o 11 2 1 151.67 117.10 25.94 o 12 2 1 18.45 52.68 17.79 o 13 2 1 8.36 46.09 17.95 o 14 2 1 8.41 27.21 12.32 o 15 2 1 34.06 42.18 21.31 o 16 2 1 1.64 112.33 37.43 o 17 2 1 3.00 123.22 26.17 o -18 3 1 55.49 53.98 44.18 o -17 3 1 42.05 98.85 20.65 o -16 3 1 75.34 123.71 31.52 o -15 3 1 70.73 58.82 82.53 o -14 3 1 54.50 122.58 27.95 o -13 3 1 849.01 1170.94 179.92 o -12 3 1 569.99 662.56 80.53 o -11 3 1 616.30 687.03 121.50 o -10 3 1 4190.46 4117.28 157.37 o -9 3 1 1939.19 2032.34 106.64 o -8 3 1 6042.30 5518.40 156.28 o -7 3 1 2826.37 2316.18 151.82 o -6 3 1 3472.81 3370.97 89.22 o -5 3 1 6130.89 5411.46 97.56 o -4 3 1 2479.58 2561.03 43.98 o -3 3 1 6681.34 6148.68 86.52 o -2 3 1 211.15 211.18 16.85 o -1 3 1 14442.38 13266.58 98.78 o 0 3 1 1613.92 1518.46 20.56 o 1 3 1 2053.94 1904.87 33.06 o 2 3 1 7236.09 7068.73 69.18 o 3 3 1 2792.65 2644.73 71.50 o 4 3 1 3400.31 3307.05 125.91 o 5 3 1 4401.84 4267.55 83.96 o 6 3 1 4376.43 4282.27 136.74 o 7 3 1 3577.24 3676.36 288.06 o 8 3 1 2752.28 2649.23 116.49 o 9 3 1 1470.77 1423.33 59.31 o 10 3 1 2745.55 2704.41 112.38 o 11 3 1 192.73 215.31 28.53 o 12 3 1 731.90 661.66 40.16 o 13 3 1 450.46 509.87 30.77 o 14 3 1 307.22 330.40 33.47 o 15 3 1 180.63 257.17 33.76 o 16 3 1 306.78 298.05 59.96 o 17 3 1 103.47 151.14 28.18 o -17 4 1 1.94 36.31 46.89 o -16 4 1 0.00 46.82 69.87 o -15 4 1 16.72 68.93 27.09 o -14 4 1 14.73 37.52 16.16 o -13 4 1 116.79 138.66 55.46 o -12 4 1 31.52 21.68 16.57 o -11 4 1 7.03 12.19 12.14 o -10 4 1 32.00 32.77 15.89 o -9 4 1 28.18 71.31 22.77 o -8 4 1 401.14 312.16 33.75 o -7 4 1 951.48 1045.37 84.32 o -6 4 1 560.23 469.02 40.89 o -5 4 1 108.87 123.74 14.56 o -4 4 1 86.51 92.22 12.21 o -3 4 1 1334.58 1103.21 36.48 o -2 4 1 2691.76 2667.10 33.32 o -1 4 1 1778.91 1603.97 18.85 o 0 4 1 2200.77 2202.12 32.06 o 1 4 1 7.93 4.83 1.76 o 2 4 1 391.76 393.32 13.26 o 3 4 1 32.41 16.42 4.92 o 4 4 1 736.85 726.20 16.90 o 5 4 1 1074.01 999.22 37.35 o 6 4 1 620.49 558.02 61.37 o 7 4 1 1019.70 835.88 51.45 o 8 4 1 112.45 125.13 27.37 o 9 4 1 18.08 28.79 14.45 o 10 4 1 343.39 323.47 36.75 o 11 4 1 990.43 998.85 82.23 o 12 4 1 65.14 100.27 17.21 o 13 4 1 11.40 11.17 10.53 o 14 4 1 89.83 77.65 34.60 o 15 4 1 2.76 44.04 15.23 o 16 4 1 13.86 60.66 16.24 o 17 4 1 20.34 59.56 17.10 o -17 5 1 96.03 66.09 37.85 o -16 5 1 87.63 196.13 85.65 o -15 5 1 159.85 215.78 40.89 o -14 5 1 966.90 1233.77 150.61 o -13 5 1 244.75 324.24 48.42 o -12 5 1 277.53 326.21 65.04 o -11 5 1 561.63 628.42 61.21 o -10 5 1 381.26 398.76 47.04 o -9 5 1 558.34 619.64 51.95 o -8 5 1 1252.35 1246.69 133.08 o -7 5 1 341.59 268.79 27.55 o -6 5 1 2056.48 2187.98 74.29 o -5 5 1 11618.35 12428.75 295.85 o -4 5 1 1972.34 1984.71 45.35 o -3 5 1 7511.04 7648.33 152.71 o -2 5 1 9767.29 9759.97 144.10 o -1 5 1 6706.74 6520.70 79.26 o 0 5 1 3453.39 3315.83 44.08 o 1 5 1 1808.79 1896.80 28.40 o 2 5 1 5106.83 4965.93 83.95 o 3 5 1 243.59 249.84 16.13 o 4 5 1 154.59 111.89 12.34 o 5 5 1 3019.15 2916.15 104.38 o 6 5 1 3483.33 3300.18 94.07 o 7 5 1 3548.31 3444.87 143.25 o 8 5 1 2252.99 2154.09 95.01 o 9 5 1 1808.47 1970.74 119.98 o 10 5 1 2360.91 2592.44 149.19 o 11 5 1 830.03 735.98 44.04 o 12 5 1 80.58 88.49 42.88 o 13 5 1 25.93 0.00 6.45 o 14 5 1 325.61 331.96 44.52 o 15 5 1 109.20 124.66 57.46 o 16 5 1 151.30 167.52 36.76 o -16 6 1 29.27 38.29 33.73 o -15 6 1 19.13 15.22 11.34 o -14 6 1 0.44 27.27 16.41 o -13 6 1 11.13 31.02 15.91 o -12 6 1 0.36 14.85 14.60 o -11 6 1 0.06 43.25 21.30 o -10 6 1 1.80 69.65 91.77 o -9 6 1 26.33 31.37 19.42 o -8 6 1 0.61 15.60 16.80 o -7 6 1 40.78 53.13 14.61 o -6 6 1 135.52 104.70 23.92 o -5 6 1 12.65 18.03 6.40 o -4 6 1 5.21 34.68 10.57 o -3 6 1 4.30 73.59 15.66 o -2 6 1 39.24 78.87 16.62 o -1 6 1 54.81 107.86 14.58 o 0 6 1 431.84 480.72 33.55 o 1 6 1 412.86 422.88 26.29 o 2 6 1 1710.86 2050.98 61.81 o 3 6 1 16.35 34.27 15.33 o 4 6 1 362.01 326.52 21.78 o 5 6 1 19.15 23.66 13.68 o 6 6 1 267.31 268.68 24.96 o 7 6 1 26.97 21.08 10.02 o 8 6 1 0.72 28.30 10.66 o 9 6 1 27.97 24.88 12.16 o 10 6 1 31.07 33.89 15.29 o 11 6 1 181.83 88.21 36.14 o 12 6 1 144.88 146.06 28.79 o 13 6 1 39.95 57.19 26.75 o 14 6 1 18.30 49.24 26.15 o 15 6 1 11.61 28.62 29.29 o 16 6 1 2.62 43.89 13.32 o -16 7 1 88.24 66.92 26.30 o -15 7 1 69.00 152.71 33.10 o -14 7 1 235.02 224.76 31.72 o -13 7 1 423.35 526.40 48.58 o -12 7 1 388.05 397.25 49.99 o -11 7 1 486.95 488.10 42.12 o -10 7 1 622.97 710.49 58.91 o -9 7 1 881.37 837.11 59.14 o -8 7 1 760.54 875.39 69.08 o -7 7 1 644.58 708.37 59.92 o -6 7 1 1084.57 1112.90 48.13 o -5 7 1 1452.96 1601.33 56.50 o -4 7 1 2473.35 2526.55 75.51 o -3 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