#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:02:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180947 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202701.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_2202701_Fobs loop_ _publ_author_name 'Liu, Yu' 'Xu, Duan-Jun' 'Lin, Dong-Dong' 'Yin, Kai-Liang' _publ_section_title ; catena-Poly[[diaquabis(benzimidazole-\kN)cobalt(II)]-\m-fumarato-\k^2^O^1^:O^4^] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m753 _journal_page_last m755 _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 99.358 _cell_angle_beta 113.322 _cell_angle_gamma 102.787 _cell_length_a 7.0668 _cell_length_b 8.5150 _cell_length_c 8.7929 _exptl_crystal_F_000 229.00 _reflns_d_resolution_high 0.8335 _cod_data_source_file lh6099Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ly12 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.70 _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 1 0 0 466.11 481.03 16.85 o 2 0 0 2071.68 2333.15 44.79 o 3 0 0 12.96 0.23 6.35 o 4 0 0 205.44 225.65 20.66 o 5 0 0 392.91 502.22 54.14 o 6 0 0 98.99 72.18 31.96 o 7 0 0 73.68 69.79 37.61 o -7 1 0 6.02 2.39 27.18 o -6 1 0 279.48 358.08 57.61 o -5 1 0 358.48 417.21 53.70 o -4 1 0 202.63 213.65 15.56 o -3 1 0 365.88 382.97 16.82 o -2 1 0 914.63 928.68 26.38 o -1 1 0 878.86 850.95 27.83 o 0 1 0 3736.34 3980.72 46.81 o 1 1 0 2192.83 2396.55 30.64 o 2 1 0 258.39 289.67 18.39 o 3 1 0 39.86 15.86 7.00 o 4 1 0 336.35 329.80 22.16 o 5 1 0 96.30 101.73 22.28 o 6 1 0 0.95 -3.91 20.65 o 7 1 0 106.42 95.01 39.35 o -7 2 0 90.58 99.36 39.57 o -6 2 0 25.67 51.96 28.92 o -5 2 0 90.87 86.53 30.65 o -4 2 0 562.17 535.08 30.52 o -3 2 0 63.34 53.10 11.61 o -2 2 0 622.08 598.07 25.74 o -1 2 0 1588.39 1489.27 50.87 o 0 2 0 272.22 261.76 17.85 o 1 2 0 470.52 474.22 24.69 o 2 2 0 853.39 827.03 24.91 o 3 2 0 13.64 3.74 7.03 o 4 2 0 212.53 244.27 26.43 o 5 2 0 44.26 35.66 24.78 o 6 2 0 25.87 36.53 31.96 o -7 3 0 205.02 255.24 54.35 o -6 3 0 6.11 8.48 23.48 o -5 3 0 30.57 34.35 24.57 o -4 3 0 380.79 324.07 26.54 o -3 3 0 1097.33 1056.34 40.36 o -2 3 0 338.98 313.91 21.96 o -1 3 0 169.55 186.76 28.92 o 0 3 0 0.86 -1.18 8.87 o 1 3 0 3137.08 3135.88 71.18 o 2 3 0 664.24 431.20 161.86 o 3 3 0 79.23 82.10 18.23 o 4 3 0 14.61 12.23 14.39 o 5 3 0 5.63 5.44 21.09 o 6 3 0 191.49 241.33 56.53 o -7 4 0 244.97 276.55 61.53 o -6 4 0 101.49 100.66 38.70 o -5 4 0 5.13 -3.26 18.70 o -4 4 0 236.63 254.99 27.61 o -3 4 0 45.58 46.41 13.31 o -2 4 0 893.91 877.01 37.88 o -1 4 0 255.33 245.46 34.57 o 0 4 0 171.21 203.20 24.36 o 1 4 0 88.65 75.44 17.19 o 2 4 0 573.05 571.30 38.53 o 3 4 0 738.64 793.46 47.46 o 4 4 0 0.50 -1.09 19.13 o 5 4 0 30.23 21.74 28.05 o -7 5 0 136.88 114.14 44.35 o -6 5 0 46.42 30.22 31.09 o -5 5 0 220.98 233.03 30.37 o -4 5 0 12.33 8.68 13.40 o -3 5 0 85.62 88.79 19.28 o -2 5 0 549.15 545.87 33.13 o -1 5 0 956.80 1015.59 41.15 o 0 5 0 219.74 200.32 16.88 o 1 5 0 8.94 5.68 13.27 o 2 5 0 185.99 196.55 29.04 o 3 5 0 442.39 441.83 40.88 o 4 5 0 53.72 65.44 32.83 o 5 5 0 7.13 11.31 28.92 o -7 6 0 60.24 58.92 37.83 o -6 6 0 315.48 352.86 65.01 o -5 6 0 168.99 177.81 29.75 o -4 6 0 214.32 218.98 30.67 o -3 6 0 7.33 6.89 13.24 o -2 6 0 1432.73 1488.29 57.66 o -1 6 0 380.86 395.12 30.48 o 0 6 0 107.92 99.67 23.66 o 1 6 0 41.12 26.50 19.14 o 2 6 0 245.98 266.78 37.36 o 3 6 0 168.61 168.46 31.44 o 4 6 0 2.61 8.04 27.61 o -7 7 0 1.47 -11.96 28.70 o -6 7 0 235.13 287.20 59.14 o -5 7 0 583.00 603.21 46.93 o -4 7 0 0.89 9.96 15.28 o -3 7 0 2.00 2.15 12.75 o -2 7 0 0.79 5.53 14.14 o -1 7 0 347.34 402.65 59.57 o 0 7 0 181.95 188.26 32.02 o 1 7 0 163.97 160.86 31.35 o 2 7 0 421.01 387.02 46.66 o 3 7 0 4.48 6.34 18.78 o -6 8 0 63.59 41.31 33.48 o -5 8 0 41.26 26.54 20.36 o -4 8 0 725.87 685.65 49.55 o -3 8 0 29.24 26.52 27.39 o -2 8 0 41.64 21.09 24.78 o -1 8 0 124.07 86.31 34.79 o 0 8 0 103.27 145.45 43.92 o 1 8 0 210.34 211.94 38.34 o 2 8 0 107.71 95.47 30.82 o -5 9 0 183.85 161.95 33.21 o -4 9 0 92.75 80.66 38.05 o -3 9 0 8.24 -10.65 21.52 o -2 9 0 13.28 25.87 28.48 o -1 9 0 149.83 190.45 52.40 o 0 9 0 182.16 182.41 53.05 o 1 9 0 150.82 152.10 35.70 o -3 10 0 3.17 4.13 26.52 o -2 10 0 40.41 28.05 32.39 o 1 -10 1 3.32 1.52 27.18 o 2 -10 1 75.48 78.05 41.53 o 3 -10 1 46.21 46.74 35.87 o -1 -9 1 112.85 94.65 31.81 o 0 -9 1 103.60 97.62 38.05 o 1 -9 1 43.13 40.87 31.96 o 2 -9 1 22.29 15.00 26.52 o 3 -9 1 0.45 4.13 25.00 o 4 -9 1 250.94 260.10 39.31 o 5 -9 1 162.36 157.06 33.61 o -2 -8 1 13.02 7.69 19.38 o -1 -8 1 113.99 96.64 28.16 o 0 -8 1 0.72 0.43 20.87 o 1 -8 1 116.70 112.18 39.57 o 2 -8 1 286.42 292.64 57.40 o 3 -8 1 146.40 53.90 76.20 o 4 -8 1 138.59 128.51 28.69 o 5 -8 1 1.93 -2.81 18.42 o 6 -8 1 108.37 118.27 48.05 o -4 -7 1 234.80 231.76 58.92 o -3 -7 1 146.64 148.49 32.21 o -2 -7 1 209.84 219.97 36.00 o -1 -7 1 119.59 144.61 28.55 o 0 -7 1 18.82 13.04 19.78 o 1 -7 1 13.36 11.74 23.70 o 2 -7 1 39.63 29.24 15.97 o 3 -7 1 1225.96 1182.80 60.09 o 4 -7 1 42.75 30.15 16.65 o 5 -7 1 1.90 -1.38 14.86 o 6 -7 1 258.49 191.76 53.92 o -4 -6 1 144.20 126.75 44.79 o -3 -6 1 311.48 327.37 40.45 o -2 -6 1 144.75 155.50 29.36 o -1 -6 1 32.05 41.79 19.18 o 0 -6 1 365.69 409.45 40.24 o 1 -6 1 242.16 248.72 45.44 o 2 -6 1 62.78 54.35 27.83 o 3 -6 1 79.18 64.73 19.84 o 4 -6 1 40.17 49.87 19.50 o 5 -6 1 94.72 102.24 24.74 o 6 -6 1 319.19 335.90 63.70 o 7 -6 1 131.81 138.71 54.14 o -5 -5 1 135.00 118.27 44.57 o -4 -5 1 187.26 193.50 45.22 o -3 -5 1 46.91 27.66 14.72 o -2 -5 1 267.55 328.96 34.62 o -1 -5 1 103.23 110.89 22.99 o 0 -5 1 382.53 396.05 34.81 o 1 -5 1 320.16 353.73 46.96 o 2 -5 1 107.91 71.96 27.83 o 3 -5 1 338.89 371.77 48.27 o 4 -5 1 86.02 83.27 20.67 o 5 -5 1 175.87 179.23 29.36 o 6 -5 1 38.74 44.13 31.74 o 7 -5 1 158.49 193.50 57.18 o -6 -4 1 22.07 27.39 31.74 o -5 -4 1 347.09 440.04 67.61 o -4 -4 1 86.45 77.40 31.31 o -3 -4 1 192.25 180.07 25.67 o -2 -4 1 34.80 36.62 14.31 o -1 -4 1 1014.93 1034.26 46.45 o 0 -4 1 1307.76 1432.33 54.81 o 1 -4 1 269.98 316.77 41.09 o 2 -4 1 65.21 50.87 21.09 o 3 -4 1 213.85 211.54 35.22 o 4 -4 1 801.66 788.94 44.13 o 5 -4 1 194.59 197.19 43.26 o 6 -4 1 46.45 77.40 37.18 o 7 -4 1 80.74 70.88 38.92 o -6 -3 1 258.59 295.68 59.35 o -5 -3 1 0.54 2.17 20.87 o -4 -3 1 81.97 84.61 18.47 o -3 -3 1 295.39 290.73 19.56 o -2 -3 1 556.57 538.31 21.21 o -1 -3 1 3493.13 3743.37 52.36 o 0 -3 1 3.37 5.20 9.53 o 1 -3 1 5.44 14.13 15.00 o 2 -3 1 633.08 636.58 45.87 o 3 -3 1 243.87 232.20 32.39 o 4 -3 1 80.57 51.23 16.21 o 5 -3 1 255.69 323.29 54.57 o 6 -3 1 113.31 153.06 43.48 o 7 -3 1 44.71 64.14 35.87 o -7 -2 1 161.16 182.63 55.22 o -6 -2 1 145.39 170.89 44.57 o -5 -2 1 39.41 41.74 26.31 o -4 -2 1 105.57 86.94 13.27 o -3 -2 1 25.17 25.86 8.28 o -2 -2 1 1081.88 1094.66 27.83 o -1 -2 1 2964.91 2277.30 922.16 o 0 -2 1 60.23 54.59 11.19 o 1 -2 1 14.06 10.65 12.83 o 2 -2 1 889.62 739.85 42.18 o 3 -2 1 117.50 128.06 24.13 o 4 -2 1 339.71 362.09 29.19 o 5 -2 1 136.20 128.06 36.09 o 6 -2 1 164.02 206.76 48.27 o 7 -2 1 11.09 23.70 31.74 o -7 -1 1 3.11 12.18 28.26 o -6 -1 1 64.01 38.26 26.96 o -5 -1 1 140.14 90.74 20.74 o -4 -1 1 301.57 334.42 20.87 o -3 -1 1 728.10 732.83 26.02 o -2 -1 1 2535.73 2478.68 36.09 o -1 -1 1 155.67 149.71 8.66 o 0 -1 1 0.96 3.04 3.69 o 1 -1 1 3822.90 3952.76 56.72 o 2 -1 1 429.27 448.74 30.87 o 3 -1 1 309.81 357.77 24.23 o 4 -1 1 563.18 544.71 26.18 o 5 -1 1 318.71 361.12 52.18 o 6 -1 1 157.31 184.80 44.13 o -7 0 1 2.91 8.91 26.31 o -6 0 1 32.88 22.61 24.57 o -5 0 1 473.90 378.30 47.18 o -4 0 1 97.74 102.84 26.31 o -3 0 1 219.79 238.44 14.46 o -2 0 1 9159.43 9823.08 144.36 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1 146.88 180.67 54.57 o -7 3 1 0.99 0.22 25.65 o -6 3 1 35.98 29.79 28.05 o -5 3 1 3.02 11.31 21.96 o -4 3 1 446.91 381.14 26.64 o -3 3 1 1892.84 1915.15 52.80 o -2 3 1 157.30 147.03 16.68 o -1 3 1 351.47 352.45 19.95 o 0 3 1 209.97 210.75 20.98 o 1 3 1 1563.71 1562.92 53.11 o 2 3 1 78.03 41.78 14.32 o 3 3 1 2.31 -1.32 9.81 o 4 3 1 50.01 46.77 18.33 o 5 3 1 18.08 52.61 33.70 o -8 4 1 56.19 75.22 44.13 o -7 4 1 97.15 80.22 35.66 o -6 4 1 17.93 19.78 27.18 o -5 4 1 3.89 10.44 20.87 o -4 4 1 756.21 779.17 40.63 o -3 4 1 517.00 522.89 32.43 o -2 4 1 181.34 179.57 19.74 o -1 4 1 1.16 -3.54 6.68 o 0 4 1 1211.65 1213.91 51.04 o 1 4 1 788.54 768.14 43.27 o 2 4 1 5.78 4.27 11.41 o 3 4 1 106.71 83.96 22.17 o 4 4 1 61.36 57.83 31.52 o 5 4 1 7.94 20.65 28.26 o -7 5 1 157.61 141.53 46.96 o -6 5 1 34.71 25.87 28.05 o -5 5 1 210.21 212.19 45.22 o -4 5 1 95.77 113.86 21.82 o -3 5 1 82.79 86.51 18.20 o -2 5 1 683.24 661.00 36.05 o -1 5 1 517.37 473.58 27.34 o 0 5 1 107.35 86.96 21.17 o 1 5 1 118.10 104.77 24.51 o 2 5 1 9.61 20.85 15.46 o 3 5 1 120.01 116.40 26.66 o 4 5 1 259.03 243.50 55.01 o -7 6 1 170.28 183.71 55.22 o -6 6 1 0.56 -5.00 24.35 o -5 6 1 28.69 29.54 17.32 o -4 6 1 95.53 82.91 21.28 o -3 6 1 151.23 151.27 24.04 o -2 6 1 714.68 661.72 38.75 o -1 6 1 235.24 241.76 45.44 o 0 6 1 397.13 423.39 42.77 o 1 6 1 6.44 5.22 15.34 o 2 6 1 1.59 6.39 15.82 o 3 6 1 80.99 73.14 26.14 o -7 7 1 231.76 322.64 69.57 o -6 7 1 187.64 175.67 47.18 o -5 7 1 4.93 2.68 15.38 o -4 7 1 46.97 22.57 16.68 o -3 7 1 582.14 562.31 41.66 o -2 7 1 30.55 28.26 22.83 o -1 7 1 295.97 306.12 55.01 o 0 7 1 714.11 614.39 48.71 o 1 7 1 21.08 31.07 19.52 o 2 7 1 1.56 -8.61 15.71 o 3 7 1 0.77 -0.54 20.12 o -6 8 1 289.72 278.07 60.44 o -5 8 1 31.15 35.74 19.34 o -4 8 1 133.94 125.55 26.84 o -3 8 1 19.80 21.74 24.13 o -2 8 1 1.56 -3.70 18.26 o -1 8 1 232.54 272.42 56.96 o 0 8 1 335.83 341.99 65.22 o 1 8 1 121.66 116.88 31.94 o -5 9 1 52.74 52.18 33.05 o -4 9 1 83.80 81.53 36.09 o -3 9 1 16.12 16.74 26.74 o -2 9 1 98.83 107.40 42.18 o -1 9 1 259.58 253.28 59.14 o 0 9 1 21.56 22.18 31.09 o 1 -10 2 106.49 88.92 43.05 o 2 -10 2 96.05 120.66 48.05 o 3 -10 2 11.44 18.48 35.22 o -2 -9 2 0.96 -2.16 22.10 o -1 -9 2 49.30 46.53 34.79 o 0 -9 2 171.37 160.45 49.79 o 1 -9 2 44.38 58.27 35.22 o 2 -9 2 136.53 133.27 45.87 o 3 -9 2 0.87 -12.39 23.05 o 4 -9 2 36.23 31.32 21.94 o -3 -8 2 42.63 35.16 24.02 o -2 -8 2 21.24 8.92 19.84 o -1 -8 2 60.58 49.81 24.25 o 0 -8 2 309.75 350.90 63.27 o 1 -8 2 513.10 531.79 73.05 o 2 -8 2 34.33 33.70 32.61 o 3 -8 2 0.51 0.87 23.05 o 4 -8 2 175.78 165.00 31.42 o 5 -8 2 5.44 2.16 17.15 o -4 -7 2 129.09 104.14 44.35 o -3 -7 2 217.97 226.11 36.92 o -2 -7 2 147.57 164.82 31.76 o -1 -7 2 126.41 99.87 26.13 o 0 -7 2 15.50 2.61 21.31 o 1 -7 2 1044.05 1047.71 87.62 o 2 -7 2 573.35 569.84 66.31 o 3 -7 2 101.65 93.70 37.18 o 4 -7 2 27.34 9.32 15.91 o 5 -7 2 54.46 46.39 22.35 o 6 -7 2 32.01 33.05 36.96 o -5 -6 2 11.33 2.17 26.74 o -4 -6 2 127.55 126.53 40.66 o -3 -6 2 315.57 138.50 155.34 o -2 -6 2 402.37 430.24 43.19 o -1 -6 2 20.66 19.67 16.41 o 0 -6 2 58.03 50.44 30.22 o 1 -6 2 317.31 373.73 55.66 o 2 -6 2 509.92 505.92 58.05 o 3 -6 2 113.07 123.27 36.31 o 4 -6 2 159.73 112.84 36.74 o 5 -6 2 209.27 200.95 33.91 o 6 -6 2 47.36 41.09 35.66 o -5 -5 2 19.48 8.91 26.09 o -4 -5 2 106.03 109.14 35.87 o -3 -5 2 156.24 146.81 25.41 o -2 -5 2 607.09 584.72 41.16 o -1 -5 2 2.08 -1.68 12.18 o 0 -5 2 198.06 174.15 37.39 o 1 -5 2 478.41 476.13 51.96 o 2 -5 2 82.11 85.66 28.92 o 3 -5 2 417.52 399.82 52.61 o 4 -5 2 192.53 228.50 44.57 o 5 -5 2 201.36 205.92 31.85 o 6 -5 2 1.32 -6.09 23.92 o -6 -4 2 242.64 182.84 49.79 o -5 -4 2 238.54 236.98 50.66 o -4 -4 2 99.34 68.92 29.35 o -3 -4 2 454.19 443.27 33.77 o -2 -4 2 664.08 464.82 199.19 o -1 -4 2 272.37 273.50 18.97 o 0 -4 2 255.94 264.81 39.13 o 1 -4 2 419.76 438.95 43.92 o 2 -4 2 485.17 557.66 52.18 o 3 -4 2 1445.06 1355.99 78.49 o 4 -4 2 665.64 590.27 55.66 o 5 -4 2 27.57 18.05 22.18 o 6 -4 2 1.38 -2.39 23.70 o -6 -3 2 416.99 455.04 69.35 o -5 -3 2 32.72 35.87 24.57 o -4 -3 2 89.03 90.87 18.99 o -3 -3 2 523.37 459.88 22.29 o -2 -3 2 195.93 207.87 16.34 o -1 -3 2 1468.48 1522.51 36.36 o 0 -3 2 308.35 276.33 32.61 o 1 -3 2 213.48 248.94 34.13 o 2 -3 2 70.52 48.48 20.00 o 3 -3 2 1060.34 941.39 61.31 o 4 -3 2 472.64 447.65 46.96 o 5 -3 2 97.26 121.53 38.70 o 6 -3 2 23.86 15.44 22.39 o 7 -3 2 67.87 59.79 39.35 o -7 -2 2 104.04 115.45 43.92 o -6 -2 2 48.69 48.27 29.57 o -5 -2 2 66.99 56.30 17.45 o -4 -2 2 432.05 436.28 22.31 o -3 -2 2 531.26 580.72 25.93 o -2 -2 2 143.32 125.45 12.19 o -1 -2 2 382.64 195.30 126.28 o 0 -2 2 159.14 171.45 17.52 o 1 -2 2 1173.13 1165.11 55.66 o 2 -2 2 556.25 511.88 29.28 o 3 -2 2 1.07 6.20 10.54 o 4 -2 2 736.21 773.78 41.50 o 5 -2 2 48.17 24.13 22.39 o 6 -2 2 20.76 36.74 29.35 o -7 -1 2 0.43 -11.52 21.74 o -6 -1 2 1.24 -1.66 13.60 o -5 -1 2 836.28 810.91 46.32 o -4 -1 2 3201.68 3318.78 110.88 o -3 -1 2 149.93 161.72 11.38 o -2 -1 2 440.44 460.53 17.19 o -1 -1 2 214.21 226.70 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