#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211136.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_2211136_Fobs loop_ _publ_author_name 'Liang, Shuang' 'Wang, Hua' 'Wang, Zhen' 'Han, Jin-Yu' _publ_section_title ; catena-Poly[[dodecaaqua(\m~3~-benzene-1,3,5-tricarboxylato)dinickel(II)zinc(II)]-\m-benzene-1,3,5-tricarboxylato] ; _journal_coeditor_code NG2116 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3014 _journal_page_last m3015 _journal_volume 62 _journal_year 2006 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.685 _cell_angle_gamma 90.000 _cell_length_a 17.3537 _cell_length_b 12.9180 _cell_length_c 6.4764 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7404 _[local]_cod_data_source_file ng2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _R60808F' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.20 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 -17 0 875.37 898.68 100.82 o 3 -17 0 739.24 633.75 136.49 o 0 -16 0 1189.65 1198.93 307.55 o 2 -16 0 5373.30 5202.10 283.92 o 4 -16 0 1368.02 1379.30 181.35 o 6 -16 0 6248.16 6478.08 371.56 o 8 -16 0 587.93 630.95 197.17 o 1 -15 0 1283.64 1281.85 118.01 o 3 -15 0 611.69 614.19 95.16 o 5 -15 0 787.44 802.46 141.18 o 7 -15 0 614.33 622.09 155.12 o 9 -15 0 455.22 379.62 119.31 o 0 -14 0 3158.92 3189.12 295.87 o 2 -14 0 76.49 87.84 63.71 o 4 -14 0 6879.45 6892.90 360.97 o 6 -14 0 2891.40 2589.40 259.72 o 8 -14 0 3192.27 3177.24 317.37 o 10 -14 0 251.93 223.71 313.28 o 12 -14 0 1616.15 1871.63 258.46 o 1 -13 0 1456.24 1441.60 125.57 o 3 -13 0 240.09 231.44 92.70 o 5 -13 0 1167.08 1284.42 112.92 o 7 -13 0 563.08 510.86 131.05 o 9 -13 0 1354.89 1389.59 195.88 o 11 -13 0 79.32 54.22 88.93 o 13 -13 0 1387.73 1277.46 198.67 o 0 -12 0 4144.06 3899.44 283.19 o 2 -12 0 8139.63 8685.59 364.24 o 4 -12 0 931.63 954.27 88.12 o 6 -12 0 7555.69 8584.10 421.51 o 8 -12 0 405.90 368.88 106.71 o 10 -12 0 3334.80 3639.51 362.31 o 12 -12 0 171.58 122.53 196.57 o 14 -12 0 1499.11 1449.41 205.65 o 1 -11 0 1970.05 2227.10 143.10 o 3 -11 0 966.29 1030.66 140.41 o 5 -11 0 789.79 765.27 75.78 o 7 -11 0 924.31 1003.63 86.42 o 9 -11 0 1006.14 943.90 148.79 o 11 -11 0 3234.83 3342.67 358.57 o 13 -11 0 297.10 318.15 388.07 o 15 -11 0 1194.42 1262.47 194.60 o 0 -10 0 13674.50 14461.08 743.91 o 2 -10 0 1466.31 1667.39 111.53 o 4 -10 0 1898.88 1981.23 120.40 o 6 -10 0 1734.73 1656.70 108.67 o 8 -10 0 6303.21 6715.18 288.13 o 10 -10 0 2942.02 3145.16 481.95 o 12 -10 0 7260.92 7905.89 605.77 o 14 -10 0 1427.95 1465.23 132.22 o 16 -10 0 1412.46 1420.62 114.09 o 1 -9 0 3713.59 4099.12 229.65 o 3 -9 0 1115.77 1142.98 83.18 o 5 -9 0 2880.15 2985.29 125.25 o 7 -9 0 12193.29 13360.14 513.11 o 9 -9 0 2915.22 3536.93 302.73 o 11 -9 0 180.54 210.44 168.86 o 13 -9 0 3713.94 3821.31 242.92 o 15 -9 0 695.70 611.67 85.06 o 17 -9 0 1928.78 2022.96 130.08 o 0 -8 0 5510.39 5920.21 154.34 o 2 -8 0 11240.20 10624.74 213.78 o 4 -8 0 3286.43 3293.76 131.25 o 6 -8 0 4560.48 4827.58 282.99 o 8 -8 0 804.81 806.19 61.94 o 10 -8 0 2468.07 2570.23 229.71 o 12 -8 0 1046.27 937.74 100.21 o 14 -8 0 2300.27 2313.65 175.32 o 16 -8 0 605.15 551.51 86.11 o 18 -8 0 1742.06 1839.07 124.19 o 1 -7 0 2466.22 2662.76 67.90 o 3 -7 0 4129.66 4164.93 215.81 o 5 -7 0 381.59 394.89 39.77 o 7 -7 0 4817.54 4791.35 175.06 o 9 -7 0 2378.34 2613.90 150.42 o 11 -7 0 2069.74 2201.87 144.68 o 13 -7 0 1293.02 1212.66 118.12 o 15 -7 0 4691.81 5013.59 266.22 o 17 -7 0 168.99 121.05 101.05 o 19 -7 0 3242.21 3395.21 186.99 o 0 -6 0 12800.58 13648.36 369.45 o 2 -6 0 4281.01 4050.74 124.38 o 4 -6 0 6208.28 6225.80 311.19 o 6 -6 0 5446.61 5502.77 146.47 o 8 -6 0 6743.04 7010.73 459.14 o 10 -6 0 2165.08 2435.36 142.62 o 12 -6 0 1481.25 1600.61 119.33 o 14 -6 0 7044.27 7348.16 313.77 o 16 -6 0 2411.57 2555.42 155.51 o 18 -6 0 3454.40 3253.18 146.60 o 20 -6 0 843.97 870.36 185.34 o 1 -5 0 5063.00 4800.21 119.57 o 3 -5 0 4575.15 4603.90 92.20 o 5 -5 0 6044.99 5688.55 116.09 o 7 -5 0 100.11 94.81 91.87 o 9 -5 0 1947.37 1881.15 103.25 o 11 -5 0 31.43 22.14 46.12 o 13 -5 0 3094.45 3338.28 186.89 o 15 -5 0 325.04 325.40 78.31 o 17 -5 0 6809.36 7045.98 263.04 o 19 -5 0 460.02 429.51 72.37 o 0 -4 0 8622.72 7992.30 152.43 o 2 -4 0 4426.85 4425.57 90.23 o 4 -4 0 41802.01 44976.70 505.13 o 6 -4 0 13398.91 12872.08 223.29 o 8 -4 0 10661.92 11139.39 443.47 o 10 -4 0 465.45 481.08 54.83 o 12 -4 0 1194.54 1339.20 92.06 o 14 -4 0 118.35 132.91 55.06 o 16 -4 0 2926.94 2868.76 150.18 o 18 -4 0 197.00 237.34 73.25 o 20 -4 0 920.47 848.34 126.81 o 1 -3 0 357.16 394.01 14.91 o 3 -3 0 13122.76 11980.66 112.86 o 5 -3 0 1169.39 1256.96 37.63 o 7 -3 0 25608.13 26348.63 499.43 o 9 -3 0 316.86 283.42 105.06 o 11 -3 0 3742.23 3706.09 204.77 o 13 -3 0 724.18 779.06 68.35 o 15 -3 0 3594.44 3689.54 163.47 o 17 -3 0 580.52 525.87 67.42 o 19 -3 0 2941.16 2773.87 167.90 o 21 -3 0 1643.11 1507.10 150.08 o 0 -2 0 642.60 589.63 25.07 o 2 -2 0 32062.18 34724.11 378.08 o 4 -2 0 5471.81 5231.40 95.40 o 6 -2 0 8054.44 7187.07 100.06 o 8 -2 0 6270.38 6484.39 265.14 o 10 -2 0 11686.28 10695.40 255.46 o 12 -2 0 1237.01 1316.20 51.64 o 14 -2 0 9558.52 10195.71 439.69 o 16 -2 0 636.11 634.96 65.70 o 18 -2 0 2378.91 2280.71 162.66 o 20 -2 0 202.59 180.73 168.20 o 1 -1 0 289.56 292.06 9.61 o 3 -1 0 7529.89 7120.84 121.78 o 5 -1 0 1131.21 1216.91 26.35 o 7 -1 0 268.06 286.68 20.47 o 9 -1 0 2214.55 2429.17 60.72 o 11 -1 0 5139.70 5412.19 267.42 o 13 -1 0 2331.29 2302.94 85.56 o 15 -1 0 445.54 443.03 58.68 o 17 -1 0 3412.08 3555.83 177.97 o 19 -1 0 399.28 360.87 115.51 o 21 -1 0 2402.48 2291.91 180.91 o 2 0 0 1824.42 1863.27 55.98 o 4 0 0 24232.14 24526.11 349.16 o 6 0 0 3553.01 3879.05 106.73 o 8 0 0 3552.15 3458.84 181.77 o 10 0 0 4516.11 4447.98 124.40 o 12 0 0 25435.80 24696.18 668.73 o 14 0 0 8076.95 8083.36 280.59 o 16 0 0 2601.01 2802.74 158.49 o 18 0 0 996.92 864.60 107.80 o 20 0 0 808.83 854.99 158.62 o 1 1 0 374.37 378.11 12.47 o 3 1 0 7518.02 7003.71 131.09 o 5 1 0 1331.07 1405.00 41.03 o 7 1 0 244.05 269.11 21.91 o 9 1 0 2507.83 2497.57 150.80 o 11 1 0 4977.12 5114.23 193.03 o 13 1 0 2735.24 2918.07 119.90 o 15 1 0 357.86 319.49 39.22 o 17 1 0 3148.65 3129.68 215.06 o 19 1 0 332.09 266.71 99.67 o 21 1 0 2273.80 2194.62 224.69 o 0 2 0 498.65 425.66 18.23 o 2 2 0 31883.04 34554.04 457.91 o 4 2 0 5592.52 5486.19 90.83 o 6 2 0 8547.00 7914.45 87.90 o 8 2 0 6490.45 6734.09 114.58 o 10 2 0 11386.48 10519.45 204.95 o 12 2 0 1313.12 1403.61 61.17 o 14 2 0 9595.01 9762.14 533.25 o 16 2 0 713.86 797.51 102.50 o 18 2 0 2627.67 2655.57 243.37 o 20 2 0 224.18 133.36 167.51 o 1 3 0 498.35 488.35 17.08 o 3 3 0 12748.44 11539.06 236.04 o 5 3 0 1301.10 1243.46 57.77 o 7 3 0 24913.11 25933.60 348.40 o 9 3 0 239.44 291.97 49.37 o 11 3 0 3492.41 3410.86 153.10 o 13 3 0 578.95 540.10 73.41 o 15 3 0 3593.77 3588.62 203.74 o 17 3 0 484.58 444.39 113.76 o 19 3 0 2933.98 2861.39 259.35 o 21 3 0 1813.02 1690.98 161.85 o 0 4 0 8635.59 8167.45 384.43 o 2 4 0 4547.18 4647.68 101.87 o 4 4 0 41662.48 44645.80 574.87 o 6 4 0 13784.29 14101.95 307.02 o 8 4 0 10663.99 10393.70 197.08 o 10 4 0 334.78 314.19 53.11 o 12 4 0 1312.32 1397.12 107.87 o 14 4 0 116.30 99.16 113.36 o 16 4 0 3079.58 3082.80 196.81 o 18 4 0 185.03 225.51 190.38 o 20 4 0 952.84 885.65 118.63 o 1 5 0 4868.72 4565.54 89.07 o 3 5 0 4447.70 4579.97 82.69 o 5 5 0 6270.22 6167.06 183.61 o 7 5 0 82.84 12.84 32.59 o 9 5 0 2072.11 2184.06 95.31 o 11 5 0 41.47 31.34 25.90 o 13 5 0 2898.62 3135.98 185.91 o 15 5 0 316.48 325.43 106.65 o 17 5 0 6577.27 6668.04 390.44 o 19 5 0 409.32 386.03 106.92 o 0 6 0 11446.97 12674.82 604.34 o 2 6 0 4627.06 4401.21 80.37 o 4 6 0 6054.16 5933.47 110.98 o 6 6 0 5377.03 5552.46 98.56 o 8 6 0 7211.49 7737.35 190.00 o 10 6 0 2235.09 2423.16 118.48 o 12 6 0 1622.97 1859.02 112.15 o 14 6 0 6906.71 7324.99 389.46 o 16 6 0 2399.32 2541.17 193.90 o 18 6 0 3388.71 3124.12 362.47 o 20 6 0 973.09 879.27 119.90 o 1 7 0 2688.18 2758.05 71.38 o 3 7 0 4152.38 4248.49 72.69 o 5 7 0 408.34 394.11 28.17 o 7 7 0 4345.00 4360.34 99.48 o 9 7 0 2461.34 2612.74 122.13 o 11 7 0 1879.48 2067.91 117.42 o 13 7 0 1284.88 1152.93 97.28 o 15 7 0 4948.78 5190.18 304.69 o 17 7 0 195.20 163.05 173.77 o 19 7 0 3219.31 3418.20 271.92 o 0 8 0 5592.81 5460.92 178.95 o 2 8 0 11297.26 10835.98 309.30 o 4 8 0 3322.92 3278.24 78.94 o 6 8 0 4776.45 5009.42 108.66 o 8 8 0 754.50 761.78 43.89 o 10 8 0 2602.80 2789.92 137.89 o 12 8 0 1067.73 1040.66 90.06 o 14 8 0 2201.60 2193.67 142.16 o 16 8 0 579.75 521.66 112.72 o 18 8 0 1714.66 1742.44 143.05 o 1 9 0 3867.60 3908.68 108.47 o 3 9 0 1097.21 1020.96 62.91 o 5 9 0 2575.96 2668.18 93.47 o 7 9 0 11840.21 11247.74 288.70 o 9 9 0 2821.07 3013.77 126.82 o 11 9 0 223.37 238.43 67.62 o 13 9 0 3758.45 3727.57 208.48 o 15 9 0 678.57 627.56 94.08 o 17 9 0 1963.63 2206.72 307.13 o 0 10 0 13561.67 13557.82 527.32 o 2 10 0 1540.29 1538.48 73.62 o 4 10 0 1668.94 1681.51 82.94 o 6 10 0 1838.43 1683.53 86.04 o 8 10 0 6636.41 6939.33 224.97 o 10 10 0 2760.10 2941.70 138.83 o 12 10 0 7356.71 7721.09 292.78 o 14 10 0 1377.61 1287.06 114.58 o 16 10 0 1339.12 1291.08 129.10 o 1 11 0 1917.37 1803.28 84.61 o 3 11 0 999.51 1035.69 70.52 o 5 11 0 802.25 751.95 55.53 o 7 11 0 801.65 857.07 62.36 o 9 11 0 1130.30 1158.61 77.52 o 11 11 0 3384.41 3597.25 170.04 o 13 11 0 324.95 312.77 91.09 o 15 11 0 1250.78 1207.85 87.70 o 0 12 0 4223.94 4187.86 211.64 o 2 12 0 8018.50 8430.21 250.89 o 4 12 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