#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215184.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_2215184_Fobs loop_ _publ_author_name 'Liu, Cheng-Qi' 'Yang, Xin-Tao' 'An, Li-Li' 'Li, Rong' 'Shi, Jing-Min' _publ_section_title ; catena-Poly[[diaquabis(methanol)cobalt(II)]-\m-phthalato] ; _journal_coeditor_code IS2201 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2311 _journal_volume 63 _journal_year 2007 _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 90.300 _cell_angle_gamma 90.000 _cell_length_a 10.0810 _cell_length_b 9.9429 _cell_length_c 13.2735 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file is2201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s433p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.89 _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 1 0 0 30938.97 29826.18 383.87 o 2 0 0 2426.42 2247.78 29.02 o 3 0 0 1582.63 1650.66 26.46 o 4 0 0 1847.45 1739.40 29.74 o 5 0 0 712.69 686.49 19.30 o 6 0 0 13055.12 13372.89 131.99 o 7 0 0 8538.65 8563.68 204.30 o 8 0 0 763.82 745.07 57.96 o 9 0 0 753.74 652.36 57.66 o 10 0 0 189.74 223.82 33.79 o 11 0 0 383.77 472.05 53.36 o 12 0 0 1264.20 1134.40 89.99 o 1 1 0 2143.83 2075.75 20.76 o 2 1 0 2618.97 2547.29 23.55 o 3 1 0 2726.64 2730.50 26.47 o 4 1 0 1958.99 1982.10 23.31 o 5 1 0 1479.65 1564.08 39.15 o 6 1 0 555.82 606.03 19.92 o 7 1 0 51.66 50.33 13.70 o 8 1 0 334.82 334.84 29.23 o 9 1 0 3.67 22.85 10.30 o 10 1 0 70.31 100.78 21.61 o 11 1 0 38.56 75.22 21.48 o 0 2 0 11080.27 12867.96 100.27 o 1 2 0 25629.86 27294.10 386.50 o 2 2 0 676.04 737.18 32.84 o 3 2 0 4232.76 4548.54 63.70 o 4 2 0 2122.59 1858.05 25.44 o 5 2 0 3766.59 3712.64 38.52 o 6 2 0 5003.07 4801.39 65.45 o 7 2 0 3061.29 2934.85 78.73 o 8 2 0 1809.45 1768.36 64.93 o 9 2 0 651.21 561.35 37.79 o 10 2 0 589.96 570.04 40.95 o 11 2 0 359.35 377.03 35.12 o 1 3 0 1164.59 1290.22 18.02 o 2 3 0 1078.51 1346.73 38.66 o 3 3 0 213.50 182.15 8.26 o 4 3 0 1294.11 1360.29 32.80 o 5 3 0 570.72 518.72 14.56 o 6 3 0 0.10 9.25 6.33 o 7 3 0 1098.05 931.10 29.86 o 8 3 0 124.31 159.38 24.59 o 9 3 0 43.55 56.59 14.27 o 10 3 0 6.32 30.56 13.76 o 11 3 0 8.55 41.31 14.70 o 0 4 0 1574.15 1797.09 44.88 o 1 4 0 505.23 580.99 13.39 o 2 4 0 4638.65 4824.44 54.82 o 3 4 0 12624.32 12754.98 106.61 o 4 4 0 5021.97 5064.96 53.11 o 5 4 0 3005.10 2874.79 39.33 o 6 4 0 1957.86 1896.34 44.14 o 7 4 0 674.08 709.51 29.55 o 8 4 0 737.96 816.77 44.41 o 9 4 0 2041.26 1978.09 74.04 o 10 4 0 687.39 688.76 49.46 o 11 4 0 143.04 246.00 35.35 o 1 5 0 28.61 63.55 9.74 o 2 5 0 18.52 35.49 7.14 o 3 5 0 179.38 192.70 12.14 o 4 5 0 801.83 716.51 20.07 o 5 5 0 103.85 122.64 12.09 o 6 5 0 150.83 182.72 15.38 o 7 5 0 8.48 40.00 8.74 o 8 5 0 34.84 49.49 13.15 o 9 5 0 7.57 18.34 16.84 o 10 5 0 0.44 28.38 21.55 o 0 6 0 2884.51 2845.23 53.36 o 1 6 0 1624.41 1655.01 25.30 o 2 6 0 5586.21 5785.34 71.96 o 3 6 0 7063.70 7232.00 100.40 o 4 6 0 5028.67 4883.20 59.59 o 5 6 0 1380.03 1313.47 45.58 o 6 6 0 1999.35 2013.15 89.01 o 7 6 0 907.44 929.37 44.97 o 8 6 0 645.97 654.69 40.38 o 9 6 0 798.97 831.73 48.37 o 10 6 0 709.55 710.54 46.43 o 1 7 0 37.59 71.75 9.64 o 2 7 0 279.21 251.68 13.30 o 3 7 0 626.59 552.59 22.49 o 4 7 0 435.86 373.64 19.46 o 5 7 0 13.26 28.46 7.24 o 6 7 0 22.00 26.79 17.39 o 7 7 0 207.90 206.26 17.67 o 8 7 0 46.11 72.95 12.34 o 9 7 0 5.41 37.23 12.71 o 0 8 0 8040.72 8051.52 169.79 o 1 8 0 6027.33 5988.93 100.59 o 2 8 0 2388.24 2329.57 111.73 o 3 8 0 2586.10 2663.74 62.14 o 4 8 0 401.44 492.90 27.86 o 5 8 0 1139.61 1107.86 46.06 o 6 8 0 1635.89 1661.64 58.61 o 7 8 0 915.18 873.41 43.46 o 8 8 0 278.07 285.48 24.28 o 1 9 0 62.53 92.60 15.37 o 2 9 0 250.19 234.22 18.88 o 3 9 0 21.40 36.52 11.12 o 4 9 0 345.08 290.85 17.44 o 5 9 0 39.41 39.64 16.79 o 6 9 0 33.70 28.45 15.63 o 7 9 0 0.09 8.29 11.90 o 0 10 0 1042.54 1140.94 66.43 o 1 10 0 1310.26 1422.52 52.43 o 2 10 0 1145.18 1234.49 51.41 o 3 10 0 311.19 394.93 75.60 o 4 10 0 578.08 600.16 51.10 o 5 10 0 455.25 507.48 47.52 o 6 10 0 448.35 499.38 34.14 o 1 11 0 373.18 330.73 25.09 o 2 11 0 64.72 110.28 15.58 o 3 11 0 223.28 236.34 40.79 o 4 11 0 52.34 79.46 25.86 o -11 1 1 105.22 144.12 45.77 o -10 1 1 0.18 35.14 12.06 o -9 1 1 388.54 363.54 31.11 o -8 1 1 328.74 248.33 24.49 o -7 1 1 165.52 187.91 21.59 o -6 1 1 0.28 1.21 8.62 o -5 1 1 260.95 341.93 13.29 o -4 1 1 448.22 495.90 14.66 o -3 1 1 112.65 107.05 14.13 o -2 1 1 9.82 33.89 11.41 o -1 1 1 1262.28 1504.88 15.45 o 0 1 1 773.60 626.09 13.07 o 1 1 1 4543.49 4500.68 48.29 o 2 1 1 1069.51 1206.04 16.35 o 3 1 1 221.55 212.67 14.58 o 4 1 1 3.24 5.05 3.37 o 5 1 1 1123.19 982.04 19.04 o 6 1 1 1935.57 1958.94 29.06 o 7 1 1 507.97 449.22 29.48 o 8 1 1 10.07 25.49 11.00 o 9 1 1 31.02 94.60 19.80 o 10 1 1 81.59 123.20 24.03 o 11 1 1 9.71 34.75 12.15 o -11 2 1 8.65 28.44 14.53 o -10 2 1 148.75 139.00 25.71 o -9 2 1 177.36 207.08 25.40 o -8 2 1 121.70 165.91 25.32 o -7 2 1 79.28 111.52 19.63 o -6 2 1 349.00 356.70 16.53 o -5 2 1 12.11 33.92 6.35 o -4 2 1 90.45 85.11 9.15 o -3 2 1 116.91 118.49 5.98 o -2 2 1 4009.82 3947.66 35.13 o -1 2 1 90.42 144.69 8.92 o 0 2 1 2282.11 2563.34 25.45 o 1 2 1 1106.67 1294.98 28.69 o 2 2 1 20562.85 22151.22 234.70 o 3 2 1 2532.83 2390.79 28.41 o 4 2 1 2623.43 2541.72 45.56 o 5 2 1 900.47 899.07 32.44 o 6 2 1 266.30 279.85 16.00 o 7 2 1 268.37 227.88 15.16 o 8 2 1 63.44 86.11 19.39 o 9 2 1 44.19 46.05 13.53 o 10 2 1 14.88 49.76 23.01 o 11 2 1 2.94 49.62 22.53 o -11 3 1 0.10 37.40 28.10 o -10 3 1 1.68 29.20 11.57 o -9 3 1 5.02 28.23 10.86 o -8 3 1 56.87 73.14 18.93 o -7 3 1 33.05 28.47 10.99 o -6 3 1 38.00 40.61 8.99 o -5 3 1 723.78 722.41 22.33 o -4 3 1 854.10 927.32 18.20 o -3 3 1 1284.03 1366.50 28.30 o -2 3 1 34.64 26.09 4.14 o -1 3 1 56.33 62.69 6.14 o 0 3 1 94.84 120.53 8.46 o 1 3 1 103.40 87.35 5.84 o 2 3 1 2485.93 2701.26 34.97 o 3 3 1 20.43 9.77 4.86 o 4 3 1 424.93 478.67 14.27 o 5 3 1 297.96 301.12 12.03 o 6 3 1 117.26 125.64 20.71 o 7 3 1 703.18 660.58 25.51 o 8 3 1 146.41 168.18 25.41 o 9 3 1 49.33 67.21 17.52 o 10 3 1 104.19 121.08 23.45 o 11 3 1 44.79 82.14 20.30 o -11 4 1 1.46 29.50 22.00 o -10 4 1 2.16 24.45 22.12 o -9 4 1 118.63 157.35 26.55 o -8 4 1 0.23 24.01 14.67 o -7 4 1 0.64 28.85 7.73 o -6 4 1 2.16 12.97 6.51 o -5 4 1 1.28 10.58 5.72 o -4 4 1 6.49 6.14 4.41 o -3 4 1 55.01 98.99 8.40 o -2 4 1 533.27 647.29 32.17 o -1 4 1 39.47 59.85 6.71 o 0 4 1 333.17 320.66 12.53 o 1 4 1 2.90 11.12 3.20 o 2 4 1 453.37 514.71 13.38 o 3 4 1 1270.62 1070.16 24.37 o 4 4 1 665.28 566.02 17.15 o 5 4 1 99.91 126.16 10.57 o 6 4 1 2.89 7.48 6.82 o 7 4 1 192.67 208.92 16.31 o 8 4 1 82.40 111.15 24.62 o 9 4 1 13.34 45.18 19.30 o 10 4 1 1.31 44.12 20.54 o 11 4 1 4.16 40.73 12.00 o -10 5 1 44.34 107.07 23.53 o -9 5 1 0.06 24.52 10.50 o -8 5 1 251.80 236.87 25.97 o -7 5 1 1.91 19.56 8.58 o -6 5 1 1.34 18.78 6.16 o -5 5 1 375.03 357.15 19.42 o -4 5 1 0.02 2.65 4.63 o -3 5 1 171.95 186.87 10.50 o -2 5 1 9.03 8.35 5.20 o -1 5 1 13.34 38.77 6.89 o 0 5 1 178.77 199.66 9.08 o 1 5 1 377.13 375.22 12.53 o 2 5 1 129.53 154.59 9.13 o 3 5 1 841.74 787.93 22.83 o 4 5 1 34.86 51.88 9.90 o 5 5 1 105.30 110.01 11.04 o 6 5 1 117.93 133.73 13.54 o 7 5 1 419.69 347.71 20.06 o 8 5 1 493.86 430.87 31.35 o 9 5 1 137.65 163.12 26.68 o 10 5 1 94.80 136.87 26.41 o -10 6 1 9.56 37.00 14.28 o -9 6 1 60.32 78.75 16.45 o -8 6 1 2.09 27.63 10.58 o -7 6 1 7.44 28.55 10.54 o -6 6 1 302.48 285.27 18.06 o -5 6 1 6.10 15.70 6.53 o -4 6 1 108.58 125.50 11.19 o -3 6 1 179.40 160.13 14.52 o -2 6 1 159.47 147.82 11.90 o -1 6 1 20.19 15.61 5.70 o 0 6 1 616.71 589.21 16.53 o 1 6 1 6.97 21.24 5.25 o 2 6 1 883.63 864.09 35.25 o 3 6 1 2516.98 2400.24 43.98 o 4 6 1 947.52 802.84 25.56 o 5 6 1 941.20 859.18 25.32 o 6 6 1 38.35 58.30 21.85 o 7 6 1 75.46 90.92 19.62 o 8 6 1 131.62 123.55 16.01 o 9 6 1 0.83 27.52 20.64 o 10 6 1 8.37 42.51 18.42 o -9 7 1 30.11 47.44 26.28 o -8 7 1 9.50 53.94 17.91 o -7 7 1 24.88 50.84 10.20 o -6 7 1 352.31 294.91 18.71 o -5 7 1 1.70 12.51 6.40 o -4 7 1 218.75 210.77 13.21 o -3 7 1 40.18 50.91 9.01 o -2 7 1 237.17 205.98 13.13 o -1 7 1 48.26 73.30 8.93 o 0 7 1 24.50 53.43 8.19 o 1 7 1 8.90 30.07 6.42 o 2 7 1 226.70 220.78 14.06 o 3 7 1 542.14 411.20 33.69 o 4 7 1 398.95 396.60 36.12 o 5 7 1 13.85 37.94 19.58 o 6 7 1 572.12 470.90 23.71 o 7 7 1 77.70 133.33 14.93 o 8 7 1 27.95 50.74 13.72 o 9 7 1 157.59 159.60 40.71 o -8 8 1 10.97 50.05 16.31 o -7 8 1 104.68 121.75 18.72 o -6 8 1 54.92 88.52 16.39 o -5 8 1 0.35 18.94 7.81 o -4 8 1 153.27 188.34 17.00 o -3 8 1 203.76 200.84 19.13 o -2 8 1 138.02 164.81 12.09 o -1 8 1 102.35 144.17 13.12 o 0 8 1 541.93 516.56 27.50 o 1 8 1 189.13 229.68 19.65 o 2 8 1 6.16 24.82 8.85 o 3 8 1 640.69 625.82 30.30 o 4 8 1 44.66 72.66 13.39 o 5 8 1 219.01 213.46 23.12 o 6 8 1 0.87 37.11 12.02 o 7 8 1 26.73 21.36 10.62 o 8 8 1 29.04 44.08 12.14 o -7 9 1 30.57 32.81 16.16 o -6 9 1 94.45 108.93 20.31 o -5 9 1 138.88 183.08 25.59 o -4 9 1 16.77 43.06 11.81 o -3 9 1 73.39 82.98 15.77 o -2 9 1 173.34 197.26 18.80 o -1 9 1 206.89 204.22 17.61 o 0 9 1 33.98 64.40 12.79 o 1 9 1 162.06 176.36 20.03 o 2 9 1 18.36 53.95 10.72 o 3 9 1 299.57 272.83 20.67 o 4 9 1 1.35 27.13 13.09 o 5 9 1 9.36 31.19 19.89 o 6 9 1 288.52 285.25 25.16 o 7 9 1 259.56 245.60 29.17 o -6 10 1 1.60 26.30 14.53 o -5 10 1 68.11 61.41 21.56 o -4 10 1 41.71 45.99 18.85 o -3 10 1 67.91 85.19 14.85 o -2 10 1 23.52 68.99 12.91 o -1 10 1 60.38 98.75 16.28 o 0 10 1 34.66 73.11 13.40 o 1 10 1 185.11 217.58 23.88 o 2 10 1 84.85 112.95 17.35 o 3 10 1 128.15 178.60 22.32 o 4 10 1 271.46 297.91 24.28 o 5 10 1 72.37 81.28 25.65 o 6 10 1 2.21 25.92 13.99 o -4 11 1 15.86 41.91 18.13 o -3 11 1 50.50 88.96 24.32 o -2 11 1 23.15 64.26 9.86 o -1 11 1 2.10 43.22 12.35 o 0 11 1 67.13 95.96 17.18 o 1 11 1 14.49 38.72 12.08 o 2 11 1 47.07 83.08 14.90 o 3 11 1 0.37 24.07 10.56 o 4 11 1 135.88 157.75 34.69 o -11 0 2 279.72 337.58 47.34 o -10 0 2 1179.10 1142.90 83.85 o -9 0 2 1274.29 1115.91 77.62 o -8 0 2 1469.24 1388.16 81.52 o -7 0 2 2408.94 2190.89 95.48 o -6 0 2 3691.21 3284.61 109.77 o -5 0 2 8239.15 7912.93 168.92 o -4 0 2 9301.37 8585.55 164.12 o -3 0 2 10448.03 10868.29 178.08 o -2 0 2 309.26 281.36 9.55 o -1 0 2 22261.59 22659.48 351.10 o 1 0 2 22477.88 20930.53 224.43 o 2 0 2 10161.98 11109.51 105.06 o 3 0 2 11990.88 12801.24 123.25 o 4 0 2 22.67 25.59 7.08 o 5 0 2 1406.44 1370.14 34.72 o 6 0 2 4658.60 4650.75 71.92 o 7 0 2 3068.97 2999.53 112.37 o 8 0 2 1402.64 1262.04 76.69 o 9 0 2 1001.16 961.87 71.05 o 10 0 2 234.07 378.74 45.61 o 11 0 2 444.40 389.42 49.31 o -11 1 2 186.75 183.13 32.18 o -10 1 2 146.68 153.81 28.29 o -9 1 2 101.42 117.00 24.10 o -8 1 2 8.70 10.08 9.89 o -7 1 2 253.46 222.26 22.44 o -6 1 2 309.19 271.45 22.73 o -5 1 2 36.32 26.16 5.49 o -4 1 2 739.56 651.94 16.84 o -3 1 2 3352.59 3314.43 39.36 o -2 1 2 1309.34 1419.43 16.99 o -1 1 2 2845.95 3021.10 21.74 o 0 1 2 91.00 77.85 4.54 o 1 1 2 2478.00 2527.07 46.95 o 2 1 2 236.43 307.04 16.64 o 3 1 2 1598.82 1640.04 23.27 o 4 1 2 89.03 119.38 7.80 o 5 1 2 4.73 9.22 4.60 o 6 1 2 28.30 79.85 13.94 o 7 1 2 349.47 365.77 33.30 o 8 1 2 128.62 150.26 23.61 o 9 1 2 45.99 80.87 19.01 o 10 1 2 31.51 51.41 15.34 o 11 1 2 22.49 40.03 13.64 o -11 2 2 327.37 337.34 33.05 o -10 2 2 1019.75 1035.17 55.99 o -9 2 2 1596.29 1458.09 62.94 o -8 2 2 667.66 631.19 38.68 o -7 2 2 1779.03 1644.44 58.63 o -6 2 2 2444.70 2425.51 42.65 o -5 2 2 1436.76 1359.34 29.84 o -4 2 2 15353.94 15337.59 238.10 o -3 2 2 8323.67 8779.09 98.80 o -2 2 2 2207.76 2159.50 24.79 o -1 2 2 3206.88 3208.35 27.74 o 0 2 2 17934.72 19816.50 118.82 o 1 2 2 276.49 182.63 6.87 o 2 2 2 15332.24 15905.25 114.39 o 3 2 2 20069.86 20919.05 198.14 o 4 2 2 3142.67 3193.09 37.95 o 5 2 2 1708.92 1785.62 28.90 o 6 2 2 3563.63 3412.98 43.64 o 7 2 2 1640.80 1682.69 40.90 o 8 2 2 1486.88 1385.04 75.14 o 9 2 2 1367.36 1313.78 58.83 o 10 2 2 736.00 726.87 45.76 o 11 2 2 309.71 339.47 31.45 o -11 3 2 43.28 73.66 19.77 o -10 3 2 405.64 357.43 32.88 o -9 3 2 86.17 122.49 35.64 o -8 3 2 107.88 151.93 25.06 o -7 3 2 77.45 89.88 18.53 o -6 3 2 128.12 168.00 13.13 o -5 3 2 124.20 195.22 14.28 o -4 3 2 218.86 231.08 9.31 o -3 3 2 1016.75 925.40 17.98 o -2 3 2 1911.85 2305.81 26.30 o -1 3 2 388.59 434.05 10.34 o 0 3 2 653.78 710.90 15.41 o 1 3 2 27.20 29.52 4.26 o 2 3 2 1327.12 1255.88 23.38 o 3 3 2 52.86 63.44 7.55 o 4 3 2 236.21 221.43 19.35 o 5 3 2 6.54 3.62 4.66 o 6 3 2 42.73 54.20 7.79 o 7 3 2 211.14 198.34 16.18 o 8 3 2 14.13 39.32 24.29 o 9 3 2 4.00 25.76 10.73 o 10 3 2 57.65 73.64 18.16 o 11 3 2 50.45 84.90 20.34 o -11 4 2 452.98 446.14 48.53 o -10 4 2 811.76 775.48 50.01 o -9 4 2 683.06 708.96 44.63 o -8 4 2 685.55 619.46 38.72 o -7 4 2 682.50 700.06 38.81 o -6 4 2 1170.27 1118.75 32.86 o -5 4 2 2074.05 2039.24 42.99 o -4 4 2 3373.21 3329.63 50.41 o -3 4 2 13849.96 14673.70 155.12 o -2 4 2 4858.56 4858.18 44.60 o -1 4 2 1339.42 1296.80 23.55 o 0 4 2 2397.25 2300.42 31.60 o 1 4 2 1677.78 1653.21 24.22 o 2 4 2 5250.17 5327.20 49.95 o 3 4 2 12067.99 12501.43 106.99 o 4 4 2 12660.81 12965.45 112.34 o 5 4 2 1894.22 1916.01 33.34 o 6 4 2 2065.61 2068.53 46.60 o 7 4 2 847.87 911.76 32.03 o 8 4 2 784.27 829.72 45.92 o 9 4 2 2139.34 2095.30 76.38 o 10 4 2 1153.97 1103.38 88.29 o 11 4 2 332.51 383.64 34.41 o -10 5 2 68.38 73.80 17.45 o -9 5 2 5.70 27.43 12.06 o -8 5 2 15.12 38.55 12.01 o -7 5 2 90.32 101.01 12.78 o -6 5 2 31.79 62.33 11.24 o -5 5 2 511.00 432.23 20.62 o -4 5 2 972.30 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