#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230804.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_2230804_Fobs loop_ _publ_author_name 'Zhou, Hu' 'Chu, Chao-Xia' 'Li, Yi-Zhi' _publ_section_title ; Poly[[aquatris(\m-benzene-1,4-dicarboxylato)tricobalt(II)] methanol monosolvate monohydrate] ; _journal_coeditor_code NC2230 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m841 _journal_page_last m842 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.842 _cell_angle_beta 100.925 _cell_angle_gamma 101.745 _cell_length_a 9.8456 _cell_length_b 12.0753 _cell_length_c 13.0039 _exptl_crystal_F_000 742.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file nc2230Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.70 _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 2 0 0 361.97 436.78 49.08 o 3 0 0 373.45 355.66 18.06 o 4 0 0 182.76 208.85 31.49 o 5 0 0 6.16 7.59 10.89 o 6 0 0 5109.41 4878.07 21.93 o 7 0 0 378.15 359.12 20.86 o 8 0 0 43.27 46.21 14.60 o 9 0 0 0.64 0.00 19.69 o 10 0 0 0.78 1.21 12.25 o 11 0 0 3.74 24.53 28.67 o -11 1 0 65.02 52.73 2.91 o -10 1 0 219.80 247.46 32.13 o -9 1 0 772.68 742.74 22.18 o -8 1 0 368.62 386.16 16.67 o -7 1 0 4972.71 4829.26 65.08 o -6 1 0 645.57 613.96 47.50 o -5 1 0 512.52 537.29 22.95 o -4 1 0 1585.20 1728.07 40.88 o -3 1 0 924.03 896.94 29.47 o -2 1 0 65.54 140.05 40.14 o -1 1 0 32208.35 30396.59 485.42 o 0 1 0 154.24 195.05 35.67 o 1 1 0 62.51 85.26 13.73 o 2 1 0 2371.09 2306.02 21.76 o 3 1 0 413.50 443.56 26.19 o 4 1 0 1693.81 1699.17 39.48 o 5 1 0 2499.99 2362.66 31.70 o 6 1 0 689.59 681.43 39.26 o 7 1 0 1014.00 975.25 30.68 o 8 1 0 0.17 11.53 13.43 o 9 1 0 7.16 11.42 8.69 o 10 1 0 82.95 68.80 5.83 o 11 1 0 339.81 316.94 11.65 o -11 2 0 50.53 45.89 22.15 o -10 2 0 1387.41 1406.23 36.17 o -9 2 0 80.78 88.07 27.62 o -8 2 0 2339.59 2081.35 192.45 o -7 2 0 1402.09 1409.49 29.54 o -6 2 0 25.87 71.24 50.47 o -5 2 0 1725.83 1701.87 75.15 o -4 2 0 13.38 29.64 25.75 o -3 2 0 629.41 900.88 39.98 o -2 2 0 1984.28 2346.44 52.22 o -1 2 0 18856.67 17883.20 59.82 o 0 2 0 226.62 284.52 44.50 o 1 2 0 2807.97 2852.82 27.54 o 2 2 0 2754.82 2703.75 22.87 o 3 2 0 2875.74 2903.07 41.21 o 4 2 0 235.45 226.78 15.20 o 5 2 0 701.23 716.16 18.60 o 6 2 0 918.17 975.53 68.39 o 7 2 0 225.56 215.33 12.15 o 8 2 0 139.47 227.07 39.36 o 9 2 0 91.01 107.62 22.37 o 10 2 0 828.43 800.89 76.51 o 11 2 0 56.70 73.31 61.00 o -11 3 0 310.54 296.45 34.02 o -10 3 0 706.96 726.15 48.83 o -9 3 0 6.05 28.25 29.28 o -8 3 0 7.99 24.47 24.89 o -7 3 0 1.14 0.54 18.35 o -6 3 0 301.64 327.51 23.22 o -5 3 0 317.72 309.96 55.64 o -4 3 0 960.08 1089.46 133.42 o -3 3 0 1717.14 1710.55 16.65 o -2 3 0 4752.52 4343.22 184.25 o -1 3 0 16.85 60.50 48.93 o 0 3 0 105.27 109.65 23.27 o 1 3 0 3918.69 3591.56 17.83 o 2 3 0 3156.81 3133.78 47.87 o 3 3 0 4190.99 4231.60 33.87 o 4 3 0 455.59 574.60 43.34 o 5 3 0 17.96 40.32 50.88 o 6 3 0 1228.54 1344.89 38.60 o 7 3 0 1114.53 1090.82 29.84 o 8 3 0 21.98 17.76 3.20 o 9 3 0 2857.72 2766.89 64.10 o 10 3 0 167.92 176.14 31.77 o -11 4 0 572.80 566.62 43.33 o -10 4 0 5.50 10.20 27.46 o -9 4 0 46.61 48.97 8.72 o -8 4 0 21.73 29.81 9.05 o -7 4 0 9.20 15.19 30.02 o -6 4 0 4434.54 4079.61 39.34 o -5 4 0 1168.25 1148.62 15.46 o -4 4 0 5331.32 5091.98 64.19 o -3 4 0 443.69 459.13 29.78 o -2 4 0 32.53 46.48 9.74 o -1 4 0 2506.76 2690.37 76.15 o 0 4 0 20017.48 18983.30 211.72 o 1 4 0 21.18 156.13 41.90 o 2 4 0 4058.12 3987.43 92.63 o 3 4 0 1090.28 1233.56 42.53 o 4 4 0 296.73 286.38 26.59 o 5 4 0 2936.38 2732.22 33.03 o 6 4 0 1635.10 1717.28 23.54 o 7 4 0 2.11 3.38 19.36 o 8 4 0 1108.71 1067.07 73.78 o 9 4 0 135.22 109.97 0.56 o 10 4 0 84.80 86.57 98.22 o -11 5 0 4.22 31.71 12.27 o -10 5 0 41.73 43.02 10.95 o -9 5 0 92.86 101.22 9.88 o -8 5 0 1.60 9.29 23.82 o -7 5 0 5273.64 4974.11 41.95 o -6 5 0 62.35 131.55 46.75 o -5 5 0 268.49 263.24 20.70 o -4 5 0 6706.26 6230.46 84.96 o -3 5 0 1400.08 1679.69 49.30 o -2 5 0 575.74 675.91 45.97 o -1 5 0 8015.39 7710.44 43.09 o 0 5 0 0.07 2.09 4.16 o 1 5 0 3985.86 3874.36 91.88 o 2 5 0 3477.77 3342.26 131.96 o 3 5 0 1642.83 1745.65 83.44 o 4 5 0 1205.85 1175.65 17.81 o 5 5 0 922.82 874.69 13.24 o 6 5 0 618.20 693.84 66.36 o 7 5 0 39.53 57.90 57.62 o 8 5 0 323.11 327.56 48.31 o 9 5 0 110.77 121.53 83.28 o 10 5 0 46.75 190.71 87.79 o -11 6 0 412.09 408.79 44.49 o -10 6 0 323.86 304.14 23.93 o -9 6 0 8.88 15.13 15.69 o -8 6 0 1933.75 1860.87 189.05 o -7 6 0 28.15 40.37 27.49 o -6 6 0 252.75 229.93 16.31 o -5 6 0 8289.39 7645.30 42.78 o -4 6 0 711.23 662.84 13.87 o -3 6 0 1.43 9.30 9.79 o -2 6 0 2239.28 2188.41 17.16 o -1 6 0 2256.11 2378.96 30.91 o 0 6 0 40.66 46.76 8.30 o 1 6 0 287.26 270.32 69.27 o 2 6 0 1.74 22.08 28.79 o 3 6 0 587.60 605.81 27.88 o 4 6 0 1675.17 1881.89 100.76 o 5 6 0 1397.74 1295.47 1.88 o 6 6 0 64.17 70.12 67.86 o 7 6 0 23.37 53.48 88.54 o 8 6 0 34.84 43.99 33.46 o 9 6 0 11.97 21.62 71.06 o -11 7 0 252.43 257.78 25.94 o -10 7 0 1.16 6.47 11.06 o -9 7 0 858.93 811.35 30.56 o -8 7 0 736.95 752.93 26.29 o -7 7 0 320.26 293.65 36.04 o -6 7 0 1063.80 1336.36 35.16 o -5 7 0 13.77 14.46 10.00 o -4 7 0 909.85 821.72 30.36 o -3 7 0 477.91 504.77 22.45 o -2 7 0 2631.01 2772.25 38.03 o -1 7 0 426.70 422.07 31.93 o 0 7 0 4.52 32.59 18.39 o 1 7 0 876.64 1236.41 42.92 o 2 7 0 4344.31 4103.86 72.08 o 3 7 0 1381.04 1433.36 106.82 o 4 7 0 573.13 522.45 29.76 o 5 7 0 101.25 94.93 26.88 o 6 7 0 0.95 49.35 90.32 o 8 7 0 0.69 36.09 96.15 o 9 7 0 565.65 607.46 80.64 o -11 8 0 131.64 210.54 61.94 o -10 8 0 58.83 57.93 16.70 o -9 8 0 209.31 308.61 33.13 o -8 8 0 438.48 440.48 21.16 o -7 8 0 32.85 65.79 37.76 o -6 8 0 312.81 337.59 18.59 o -5 8 0 2003.32 1861.61 24.83 o -4 8 0 613.96 595.22 17.63 o -3 8 0 1523.26 1597.63 37.86 o -2 8 0 23.95 21.70 29.80 o -1 8 0 1537.29 1554.59 81.37 o 0 8 0 2362.50 2237.20 77.97 o 1 8 0 470.70 549.44 80.04 o 2 8 0 1607.66 1938.05 44.76 o 3 8 0 990.44 952.26 43.75 o 4 8 0 901.78 908.79 117.49 o 5 8 0 955.59 1314.18 72.09 o 6 8 0 912.32 907.20 101.60 o 7 8 0 2.36 35.25 70.87 o 8 8 0 573.77 589.13 40.23 o -10 9 0 26.52 45.65 35.89 o -9 9 0 23.48 49.01 23.45 o -8 9 0 0.95 3.01 16.77 o -7 9 0 161.09 225.46 54.51 o -6 9 0 2.29 5.83 11.18 o -5 9 0 10.36 12.42 9.29 o -4 9 0 442.54 463.29 15.45 o -3 9 0 58.43 68.43 9.87 o -2 9 0 1308.56 1422.80 110.67 o -1 9 0 1413.02 1320.32 28.46 o 0 9 0 12.83 22.76 21.10 o 1 9 0 2870.73 2564.89 74.35 o 2 9 0 76.45 111.22 30.92 o 3 9 0 92.09 126.98 47.19 o 4 9 0 1841.02 1960.74 42.20 o 5 9 0 632.14 580.11 12.97 o 6 9 0 124.57 123.03 57.71 o 7 9 0 338.22 319.38 36.00 o -10 10 0 5.39 2.70 10.81 o -9 10 0 15.29 17.90 9.35 o -8 10 0 821.95 758.19 35.10 o -7 10 0 32.08 53.16 36.54 o -6 10 0 1956.75 1959.25 88.66 o -5 10 0 1049.92 1010.02 28.61 o -4 10 0 446.34 464.11 44.39 o -3 10 0 2209.01 2403.69 40.85 o -2 10 0 1557.71 1387.41 150.73 o -1 10 0 39.66 40.75 13.17 o 0 10 0 801.76 714.72 23.28 o 1 10 0 94.25 100.31 11.47 o 2 10 0 5.02 65.65 49.67 o 3 10 0 15.61 45.81 9.12 o 4 10 0 56.69 181.78 65.04 o 5 10 0 218.60 245.22 43.33 o 6 10 0 148.13 190.24 16.54 o -9 11 0 1094.35 964.54 32.90 o -8 11 0 0.01 5.07 30.38 o -7 11 0 1109.16 1022.47 26.55 o -6 11 0 448.17 489.17 50.01 o -5 11 0 1.68 1.36 1.39 o -4 11 0 385.61 402.38 22.11 o -3 11 0 610.76 552.02 6.93 o -2 11 0 122.78 175.29 25.82 o -1 11 0 82.82 124.50 33.95 o 0 11 0 6.51 7.66 16.52 o 1 11 0 148.28 195.20 12.50 o 2 11 0 1.18 8.10 50.63 o 3 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537.11 31.53 o 0 -14 1 0.05 0.00 0.66 o 1 -14 1 59.34 128.71 54.70 o 2 -14 1 334.45 292.77 15.09 o 3 -14 1 17.20 48.88 70.71 o 4 -14 1 77.74 84.12 33.90 o 5 -14 1 138.05 149.55 21.78 o 6 -14 1 197.58 267.14 48.12 o -3 -13 1 62.73 59.68 43.14 o -2 -13 1 212.32 217.62 23.61 o -1 -13 1 173.27 144.39 35.39 o 0 -13 1 0.21 40.96 44.06 o 1 -13 1 475.91 516.96 43.85 o 2 -13 1 4.57 11.87 16.97 o 3 -13 1 359.79 351.32 17.38 o 4 -13 1 8.18 44.50 31.07 o 5 -13 1 525.89 479.63 29.38 o 6 -13 1 22.02 49.90 42.50 o 7 -13 1 87.60 94.21 46.97 o -4 -12 1 416.68 410.27 25.19 o -3 -12 1 95.79 100.48 2.07 o -2 -12 1 164.83 248.13 42.04 o -1 -12 1 11.16 24.72 23.15 o 0 -12 1 0.03 4.19 15.11 o 1 -12 1 540.70 475.32 21.24 o 2 -12 1 241.96 323.76 48.73 o 3 -12 1 200.05 276.32 31.22 o 4 -12 1 270.15 288.06 39.20 o 5 -12 1 5.78 56.50 16.01 o 6 -12 1 149.69 222.27 31.55 o 7 -12 1 437.28 444.41 44.38 o 8 -12 1 12.63 37.41 22.20 o -6 -11 1 70.25 86.47 22.09 o -5 -11 1 288.85 373.05 94.18 o -4 -11 1 57.32 51.22 4.79 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55.45 o -9 -7 1 5.75 9.12 48.41 o -8 -7 1 3.64 3.67 19.36 o -7 -7 1 32.13 58.46 86.75 o -6 -7 1 2.51 2.54 9.68 o -5 -7 1 887.58 1032.99 49.86 o -4 -7 1 2619.56 2855.58 61.52 o -3 -7 1 2150.28 2174.47 103.86 o -2 -7 1 21.39 43.41 41.01 o -1 -7 1 392.38 432.02 12.40 o 0 -7 1 121.76 226.73 29.01 o 1 -7 1 425.08 350.91 84.69 o 2 -7 1 7899.18 7357.48 93.25 o 3 -7 1 37.72 53.94 10.19 o 4 -7 1 239.94 268.39 27.86 o 5 -7 1 2592.58 2635.89 43.54 o 6 -7 1 1154.31 1150.72 30.16 o 7 -7 1 292.91 330.87 36.10 o 8 -7 1 539.30 546.45 17.12 o 9 -7 1 42.24 51.23 33.64 o 10 -7 1 229.16 252.25 31.63 o 11 -7 1 391.08 396.99 37.51 o -9 -6 1 189.65 310.26 73.41 o -8 -6 1 31.92 65.98 57.52 o -7 -6 1 18.93 37.22 28.86 o -6 -6 1 715.08 618.46 43.99 o -5 -6 1 298.89 335.20 35.20 o -4 -6 1 6.27 14.58 16.45 o -3 -6 1 44.76 46.51 22.15 o -2 -6 1 4557.13 4214.75 103.45 o -1 -6 1 4459.45 4337.15 107.06 o 0 -6 1 42.50 43.69 13.93 o 1 -6 1 9795.93 9426.07 302.15 o 2 -6 1 187.00 189.25 16.56 o 3 -6 1 1205.10 1333.85 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