#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016372.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_2016372_Fobs loop_ _publ_author_name 'Liu, Ying-Ying' 'Yang, Jin' 'Ma, Ji-Cheng' 'Ma, Jian-Fang' _publ_section_title ; Poly[bis(\m~3~-benzene-1,3,5-tricarboxylato-\k^3^O^1^:O^3^:O^5^)tris[\m~2~-1,3-bis(imidazol-1-ylmethyl)benzene-\k^2^N:N']tricobalt(II)] and poly[[diaquabis(\m~3~-benzene-1,3,5-tricarboxylato-\k^3^O^1^:O^3^:O^5^)tris[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^N:N']tricobalt(II)] monohydrate] ; _journal_coeditor_code BG3062 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m33 _journal_page_last m36 _journal_volume 64 _journal_year 2008 _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 99.730 _cell_angle_gamma 90.000 _cell_length_a 14.1600 _cell_length_b 10.1050 _cell_length_c 20.9270 _exptl_crystal_F_000 1398.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file bg3062IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 502.02 _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 82831.70 81978.07 2300.23 o 4 0 0 38205.25 38822.99 1029.46 o 5 0 0 7655.01 7532.05 267.21 o 6 0 0 1473.74 1696.52 123.90 o 7 0 0 64.84 13.05 61.35 o 8 0 0 1534.14 1209.88 158.24 o 9 0 0 1814.62 1877.56 148.79 o 10 0 0 497.80 464.51 109.07 o 11 0 0 487.62 359.18 113.85 o 12 0 0 102.43 230.79 110.06 o 13 0 0 270.35 340.23 120.41 o 14 0 0 487.95 432.21 137.66 o 15 0 0 476.90 353.92 144.91 o 16 0 0 20.46 -19.30 110.67 o 17 0 0 9.13 70.01 162.61 o 18 0 0 230.39 233.67 158.46 o 2 1 0 28110.67 23997.09 416.88 o 3 1 0 5292.29 4103.63 117.97 o 5 1 0 1674.56 1835.12 97.98 o 6 1 0 4641.34 4499.03 132.06 o 7 1 0 373.85 254.43 56.72 o 8 1 0 672.55 796.55 76.67 o 9 1 0 566.90 737.24 80.92 o 10 1 0 938.73 1081.14 99.16 o 11 1 0 351.47 459.03 84.30 o 12 1 0 303.27 398.79 86.58 o 13 1 0 24.96 59.03 74.31 o 14 1 0 74.03 34.09 71.08 o 15 1 0 167.19 72.17 80.52 o 16 1 0 42.32 17.42 63.14 o 17 1 0 16.21 248.82 167.67 o 18 1 0 31.58 66.52 89.90 o 1 2 0 21503.01 19244.29 387.46 o 2 2 0 25448.04 27531.20 513.05 o 3 2 0 1088.34 1054.14 128.78 o 4 2 0 3218.11 2705.91 136.01 o 5 2 0 310.32 347.33 70.04 o 6 2 0 1233.63 1194.44 78.07 o 7 2 0 5105.00 5100.40 146.18 o 8 2 0 58.33 93.83 54.65 o 9 2 0 3437.45 3510.73 140.97 o 10 2 0 553.38 709.47 86.90 o 11 2 0 431.66 424.93 84.96 o 12 2 0 177.62 111.93 71.57 o 13 2 0 821.33 980.65 131.13 o 14 2 0 250.40 240.09 87.93 o 15 2 0 34.20 89.49 65.91 o 16 2 0 112.70 169.85 84.51 o 17 2 0 109.54 4.03 74.85 o 1 3 0 1324.62 1176.67 79.91 o 2 3 0 197.19 121.70 60.40 o 3 3 0 2157.85 1816.74 102.65 o 4 3 0 24.66 -6.00 61.86 o 5 3 0 58.22 107.25 58.59 o 6 3 0 132.12 110.21 67.21 o 7 3 0 175.91 206.40 71.05 o 8 3 0 1054.71 1117.10 107.70 o 9 3 0 16.30 99.49 75.80 o 10 3 0 52.71 14.49 72.31 o 11 3 0 65.83 40.65 79.81 o 12 3 0 0.27 -34.55 34.55 o 13 3 0 21.76 388.88 174.52 o 14 3 0 43.46 98.10 70.82 o 15 3 0 0.64 49.13 63.51 o 16 3 0 33.52 166.28 94.12 o 17 3 0 1.04 25.70 64.53 o 0 4 0 11.35 7.59 14.99 o 1 4 0 12572.17 12676.14 180.17 o 2 4 0 17.32 20.39 17.66 o 3 4 0 2596.05 2451.12 99.76 o 4 4 0 1682.80 1767.00 97.27 o 5 4 0 27.54 29.15 39.26 o 6 4 0 30.71 23.25 17.09 o 7 4 0 122.75 143.08 78.08 o 8 4 0 112.67 131.73 74.35 o 9 4 0 831.44 788.79 107.71 o 10 4 0 868.95 719.61 149.03 o 11 4 0 3.89 253.19 122.31 o 12 4 0 35.79 462.12 225.00 o 13 4 0 29.94 416.56 216.42 o 14 4 0 5.85 49.85 58.11 o 15 4 0 17.95 -34.31 54.11 o 16 4 0 45.74 -14.03 65.41 o 17 4 0 5.10 106.25 112.32 o 1 5 0 911.33 937.24 64.22 o 2 5 0 1264.55 1254.05 34.43 o 3 5 0 911.27 756.74 67.22 o 4 5 0 119.54 131.97 53.69 o 5 5 0 22.54 -0.63 47.00 o 6 5 0 665.63 855.14 92.88 o 7 5 0 2554.59 2720.00 100.57 o 8 5 0 20.40 -16.77 40.10 o 9 5 0 128.12 125.08 35.86 o 10 5 0 63.29 9.77 38.91 o 11 5 0 65.16 36.78 82.39 o 12 5 0 93.51 17.79 151.25 o 13 5 0 139.66 34.36 92.12 o 14 5 0 137.67 23.61 88.38 o 15 5 0 21.13 -47.00 104.33 o 16 5 0 139.22 153.10 113.34 o 0 6 0 3085.16 2564.95 263.62 o 1 6 0 5.65 -18.05 21.49 o 2 6 0 302.22 215.42 40.41 o 3 6 0 2381.25 2370.48 106.76 o 4 6 0 8.76 22.88 50.00 o 5 6 0 1524.12 1730.50 110.41 o 6 6 0 760.58 889.06 94.94 o 7 6 0 59.98 75.98 57.35 o 8 6 0 1057.30 1101.50 96.83 o 9 6 0 187.66 192.57 70.95 o 10 6 0 1238.05 1378.96 91.13 o 11 6 0 140.46 112.93 105.02 o 12 6 0 21.06 91.26 57.19 o 13 6 0 723.83 844.87 237.20 o 14 6 0 97.65 121.58 121.25 o 15 6 0 242.26 253.44 117.73 o 16 6 0 10.16 112.73 119.24 o 1 7 0 2041.89 1860.32 220.54 o 2 7 0 3647.93 3790.18 355.44 o 3 7 0 4552.44 4516.30 160.64 o 4 7 0 135.95 110.59 36.26 o 5 7 0 104.00 108.57 64.35 o 6 7 0 1914.81 1884.34 176.16 o 7 7 0 223.01 194.58 77.58 o 8 7 0 848.46 908.76 92.71 o 9 7 0 362.32 415.35 81.29 o 10 7 0 11.12 -32.94 75.66 o 11 7 0 65.11 135.98 74.68 o 12 7 0 141.04 209.72 115.71 o 13 7 0 218.26 167.14 162.62 o 14 7 0 20.12 16.55 106.73 o 15 7 0 26.50 130.99 101.63 o 0 8 0 10978.61 11630.92 338.15 o 1 8 0 4291.26 3313.34 1311.27 o 4 8 0 6356.17 6371.21 214.08 o 5 8 0 14.43 -4.95 68.24 o 6 8 0 1975.29 2120.49 134.18 o 7 8 0 514.95 368.55 88.64 o 8 8 0 0.36 -4.87 57.55 o 9 8 0 363.28 430.31 84.86 o 10 8 0 0.56 21.88 69.90 o 11 8 0 486.96 457.04 94.77 o 12 8 0 66.37 91.17 105.98 o 13 8 0 4.13 95.42 96.61 o 14 8 0 231.91 158.13 151.39 o 1 9 0 72.21 88.15 28.61 o 2 9 0 97.02 85.35 36.14 o 3 9 0 308.75 440.51 126.28 o 4 9 0 241.77 166.22 71.72 o 5 9 0 22.23 143.85 65.32 o 6 9 0 635.71 573.01 97.26 o 7 9 0 218.35 290.59 87.48 o 8 9 0 166.48 271.90 78.73 o 9 9 0 28.79 52.67 70.19 o 10 9 0 470.90 371.30 96.83 o 11 9 0 212.47 148.86 83.06 o 12 9 0 86.46 90.86 80.94 o 13 9 0 0.33 -15.08 80.86 o 0 10 0 1773.65 1796.65 74.58 o 1 10 0 0.28 18.07 36.14 o 2 10 0 77.92 125.81 23.12 o 3 10 0 680.79 553.42 127.17 o 4 10 0 41.66 18.35 47.15 o 5 10 0 843.53 882.95 155.21 o 6 10 0 7.73 167.48 134.08 o 7 10 0 58.04 313.97 161.05 o 8 10 0 135.17 67.22 82.74 o 9 10 0 0.40 60.58 69.94 o 10 10 0 137.95 170.49 83.75 o 11 10 0 16.60 1.36 68.66 o 1 11 0 22.24 12.96 29.36 o 2 11 0 2.51 -32.75 32.75 o 3 11 0 10.84 2.26 110.67 o 4 11 0 0.78 -31.94 50.60 o 5 11 0 2.30 33.90 74.00 o 6 11 0 20.42 64.20 65.07 o 7 11 0 6.82 411.03 224.27 o 8 11 0 17.91 140.16 80.69 o 9 11 0 20.49 34.43 75.11 o 0 12 0 304.08 243.94 51.95 o 1 12 0 82.07 94.86 58.72 o 2 12 0 287.08 246.20 56.47 o 3 12 0 93.54 -3.26 74.53 o 4 12 0 24.38 -5.61 71.93 o 5 12 0 529.06 465.30 100.42 o 6 12 0 3.36 -27.73 61.43 o 7 12 0 53.33 20.17 84.66 o 2 13 0 212.36 223.60 76.79 o -18 1 1 107.50 158.25 105.68 o -17 1 1 15.84 102.28 60.90 o -16 1 1 273.46 106.72 47.91 o -15 1 1 69.95 69.32 80.00 o -14 1 1 94.61 44.56 72.84 o -13 1 1 134.13 141.21 77.54 o -12 1 1 16.60 8.98 60.01 o -11 1 1 1223.81 1348.65 110.75 o -10 1 1 1.51 42.48 60.52 o -9 1 1 1262.43 1396.71 97.63 o -8 1 1 3828.88 3915.55 133.39 o -7 1 1 3.99 46.99 48.02 o -6 1 1 7842.81 6726.73 164.03 o -5 1 1 34.62 -29.06 48.02 o -4 1 1 3851.88 3594.37 127.01 o -3 1 1 8575.38 8697.30 182.20 o 2 1 1 16572.47 16544.34 240.43 o 4 1 1 103.06 163.57 55.26 o 5 1 1 2034.93 1800.80 91.40 o 7 1 1 6904.32 6407.08 170.30 o 8 1 1 359.24 415.95 70.25 o 9 1 1 1825.14 2077.95 109.90 o 10 1 1 2.40 -26.05 58.33 o 11 1 1 68.67 27.94 56.07 o 12 1 1 218.70 210.87 77.44 o 13 1 1 19.80 17.33 63.83 o 14 1 1 447.82 478.99 98.79 o 15 1 1 145.33 186.82 90.51 o 16 1 1 77.22 57.48 63.95 o 17 1 1 91.52 208.72 79.06 o -18 2 1 85.88 92.60 180.68 o -17 2 1 21.78 22.69 83.42 o -16 2 1 1.03 85.80 52.45 o -15 2 1 23.40 8.98 37.98 o -14 2 1 237.02 176.07 88.99 o -13 2 1 112.83 127.49 77.26 o -12 2 1 83.46 35.34 64.15 o -11 2 1 346.47 265.59 79.25 o -10 2 1 1059.56 1006.65 105.95 o -9 2 1 500.91 536.02 78.36 o -8 2 1 6601.63 6568.79 179.22 o -7 2 1 3164.09 2892.94 115.96 o -6 2 1 300.49 402.01 62.08 o -5 2 1 553.93 406.93 75.88 o -4 2 1 28820.22 29251.19 652.33 o -3 2 1 10892.62 11492.55 283.43 o -2 2 1 365.10 238.58 41.75 o -1 2 1 21073.80 16930.42 194.53 o 0 2 1 10777.49 11377.44 315.35 o 2 2 1 16036.62 18056.03 363.76 o 3 2 1 413.24 628.93 96.05 o 4 2 1 5746.22 4872.15 184.29 o 5 2 1 140.83 211.36 62.82 o 6 2 1 1047.75 1012.23 88.43 o 7 2 1 250.44 288.12 57.93 o 8 2 1 32.77 59.09 51.20 o 9 2 1 1550.49 1609.27 103.79 o 10 2 1 319.83 242.00 62.69 o 11 2 1 331.20 144.12 71.51 o 12 2 1 30.83 3.32 58.29 o 13 2 1 714.11 965.30 115.75 o 14 2 1 186.69 222.26 86.45 o 15 2 1 127.33 432.94 230.28 o 16 2 1 181.63 129.95 86.90 o 17 2 1 0.07 -48.52 70.44 o -17 3 1 76.66 84.16 88.74 o -16 3 1 30.27 26.25 68.71 o -15 3 1 355.50 166.85 82.90 o -14 3 1 48.13 48.19 36.86 o -13 3 1 18.85 35.17 84.02 o -12 3 1 375.82 442.41 120.14 o -11 3 1 240.58 185.30 93.60 o -10 3 1 3662.22 3934.23 197.12 o -9 3 1 20.95 -50.62 80.11 o -8 3 1 82.38 96.57 69.71 o -7 3 1 17259.24 17053.50 406.57 o -6 3 1 4961.67 4508.28 160.33 o -5 3 1 1060.76 1253.62 93.32 o -4 3 1 1963.89 2316.03 142.94 o -3 3 1 1138.83 1227.37 40.22 o -2 3 1 4640.56 3913.31 259.09 o -1 3 1 133.62 161.59 43.30 o 0 3 1 8602.29 9439.87 146.34 o 1 3 1 213.96 361.07 80.91 o 2 3 1 829.31 620.83 138.55 o 3 3 1 11564.43 10138.53 239.41 o 4 3 1 248.73 163.60 83.04 o 5 3 1 4128.20 4331.88 113.04 o 6 3 1 3818.18 3186.68 549.31 o 7 3 1 573.52 553.64 51.85 o 8 3 1 5598.70 5099.16 194.62 o 9 3 1 126.95 191.37 80.74 o 10 3 1 562.27 617.46 104.01 o 11 3 1 1044.18 1081.98 129.47 o 12 3 1 126.44 162.85 55.32 o 13 3 1 284.28 247.97 75.66 o 14 3 1 138.96 132.45 74.26 o 15 3 1 12.06 10.53 58.87 o 16 3 1 332.71 224.00 86.62 o 17 3 1 0.17 2.71 56.91 o -17 4 1 0.35 -20.24 124.71 o -16 4 1 55.60 56.29 72.57 o -15 4 1 123.99 40.81 49.51 o -14 4 1 61.53 34.96 53.45 o -13 4 1 150.42 117.88 53.33 o -12 4 1 951.20 1095.16 161.21 o -11 4 1 1.42 -32.38 85.69 o -10 4 1 26.45 54.58 77.66 o -9 4 1 6833.83 6862.01 251.65 o -8 4 1 1673.31 1630.96 130.15 o -7 4 1 2656.25 2464.45 136.80 o -6 4 1 138.49 96.92 66.37 o -5 4 1 13249.61 13556.33 843.84 o -4 4 1 17094.61 18776.08 398.40 o -2 4 1 912.10 931.22 45.21 o -1 4 1 7453.50 6674.24 108.89 o 0 4 1 10597.60 9905.17 333.18 o 1 4 1 7640.68 7031.49 138.50 o 2 4 1 19569.05 19645.90 328.58 o 3 4 1 10.82 -14.46 41.23 o 4 4 1 1163.89 1311.70 85.71 o 5 4 1 27502.88 29125.48 602.18 o 6 4 1 6907.53 7124.89 207.22 o 7 4 1 654.04 1341.62 244.79 o 8 4 1 152.87 124.35 57.70 o 9 4 1 2458.47 2352.31 239.95 o 10 4 1 532.91 505.73 59.79 o 11 4 1 327.24 209.07 42.38 o 13 4 1 649.16 727.20 185.90 o 14 4 1 71.63 57.83 57.81 o 15 4 1 135.29 8.89 43.63 o 16 4 1 1.87 17.31 54.44 o 17 4 1 17.73 120.18 114.34 o -16 5 1 70.49 26.83 97.67 o -15 5 1 106.27 107.97 102.47 o -14 5 1 489.29 167.28 128.75 o -13 5 1 280.46 282.80 65.73 o -12 5 1 59.63 59.03 47.74 o -11 5 1 55.72 -0.52 36.44 o -10 5 1 630.75 204.57 138.68 o -9 5 1 3.78 10.93 25.43 o -8 5 1 296.15 167.25 125.35 o -7 5 1 659.63 810.07 92.61 o -6 5 1 1345.81 1213.31 84.23 o -5 5 1 563.61 631.08 76.75 o -4 5 1 1.90 -37.23 47.33 o -3 5 1 3197.63 3014.72 110.15 o -2 5 1 274.91 329.23 29.83 o -1 5 1 8408.45 8381.10 154.11 o 0 5 1 526.10 630.10 115.08 o 1 5 1 1605.29 1484.34 50.69 o 2 5 1 4700.67 4403.55 109.04 o 3 5 1 100.46 70.03 44.33 o 4 5 1 5217.56 5512.20 155.24 o 5 5 1 1519.02 1471.62 97.35 o 6 5 1 155.52 172.16 83.46 o 7 5 1 1635.69 1811.57 86.63 o 8 5 1 320.43 183.36 114.00 o 9 5 1 366.39 567.55 75.16 o 10 5 1 77.23 269.31 72.20 o 11 5 1 68.43 89.64 42.38 o 12 5 1 417.04 465.02 59.12 o 13 5 1 40.46 44.83 44.08 o 14 5 1 818.81 814.01 112.49 o 15 5 1 52.44 -2.16 83.43 o 16 5 1 25.78 -103.12 106.08 o -16 6 1 12.85 42.79 101.14 o -15 6 1 83.43 92.30 125.30 o -13 6 1 61.17 -43.08 107.58 o -12 6 1 111.13 44.29 30.12 o -11 6 1 5.80 15.01 47.59 o -10 6 1 882.10 1020.95 87.84 o -9 6 1 320.28 251.35 59.30 o -8 6 1 1199.30 1295.25 102.41 o -7 6 1 416.13 484.45 74.58 o -6 6 1 119.23 182.94 70.52 o -5 6 1 27.66 -3.90 55.33 o -4 6 1 2024.81 1889.14 106.26 o -3 6 1 37.29 60.18 33.97 o -2 6 1 135.17 152.42 30.63 o -1 6 1 36.31 1.93 25.14 o 0 6 1 903.15 904.76 50.10 o 1 6 1 959.21 697.76 111.78 o 2 6 1 196.95 139.37 39.77 o 3 6 1 526.05 684.86 115.86 o 4 6 1 424.41 392.84 69.09 o 5 6 1 1552.24 1736.08 110.23 o 6 6 1 1329.06 1347.15 108.30 o 7 6 1 251.82 242.80 52.07 o 8 6 1 200.05 161.53 66.08 o 9 6 1 229.32 201.76 71.78 o 10 6 1 1208.12 1206.09 87.13 o 11 6 1 47.28 93.33 59.82 o 12 6 1 11.52 -57.23 58.64 o 13 6 1 38.42 50.01 61.58 o 14 6 1 0.50 2.26 137.77 o 15 6 1 21.55 22.69 92.45 o -15 7 1 4.27 161.97 97.11 o -14 7 1 21.09 128.53 82.19 o -13 7 1 0.44 -9.03 126.47 o -12 7 1 236.79 157.51 96.23 o -11 7 1 30.09 78.58 71.14 o -10 7 1 971.12 1089.85 107.94 o -9 7 1 75.78 -12.12 56.74 o -8 7 1 8.82 69.76 61.17 o -7 7 1 115.99 154.99 63.12 o -6 7 1 71.49 38.19 63.73 o -5 7 1 866.99 888.47 94.14 o -4 7 1 755.31 716.80 85.22 o -3 7 1 612.91 522.77 140.28 o -2 7 1 14.36 15.96 26.50 o -1 7 1 153.03 127.75 70.95 o 0 7 1 1255.51 1111.77 285.88 o 1 7 1 127.96 183.47 110.67 o 2 7 1 616.56 519.86 67.46 o 3 7 1 1173.04 1107.77 108.24 o 4 7 1 79.70 43.78 54.38 o 5 7 1 128.34 173.03 66.58 o 6 7 1 236.14 193.12 73.45 o 7 7 1 0.76 39.45 65.22 o 8 7 1 104.42 179.23 67.33 o 9 7 1 418.78 509.02 154.44 o 10 7 1 103.44 14.29 66.23 o 11 7 1 160.42 169.62 83.79 o 12 7 1 49.66 128.89 126.48 o 13 7 1 39.76 -108.69 113.98 o 14 7 1 11.21 23.92 105.08 o 15 7 1 14.35 -28.95 110.91 o -14 8 1 4.84 -10.50 186.32 o -13 8 1 3.31 33.01 101.17 o -12 8 1 18.45 -41.07 71.31 o -11 8 1 1.82 5.81 62.32 o -10 8 1 18.29 16.01 68.83 o -9 8 1 67.69 4.28 55.12 o -8 8 1 80.28 80.26 64.38 o -7 8 1 55.66 12.86 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