#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181224 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230200.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_2230200_Fobs loop_ _publ_author_name 'Sun, Lin' 'Qiu, Tao Run' 'Deng, Hong' _publ_section_title ; catena-Poly[[octaaquabis(\m~4~-benzene-1,3,5-tricarboxylato)trizinc] tetrahydrate] ; _journal_coeditor_code ZK2004 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m630 _journal_page_last m631 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.543 _cell_angle_gamma 90.000 _cell_length_a 14.7454 _cell_length_b 6.7960 _cell_length_c 15.1830 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.8347 _cod_data_source_file zk2004Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OK in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 37150.82 26194.77 461.64 o 4 0 0 244.99 1119.28 29.87 o 6 0 0 26.00 495.03 40.18 o 8 0 0 1.85 12.76 20.93 o 10 0 0 29.13 7.02 23.75 o 12 0 0 1677.74 1492.55 88.42 o 14 0 0 349.26 360.83 112.37 o 16 0 0 103.72 185.64 53.50 o 1 1 0 2902.05 2562.92 48.51 o 2 1 0 5064.91 5703.31 73.14 o 3 1 0 2422.46 2952.86 46.04 o 4 1 0 3745.18 3080.78 51.06 o 5 1 0 149.12 59.73 19.67 o 6 1 0 4395.90 5183.26 94.57 o 7 1 0 1512.32 1902.28 53.94 o 8 1 0 1193.63 1092.16 70.00 o 9 1 0 2221.08 2133.86 64.87 o 10 1 0 9.88 21.42 18.00 o 11 1 0 1197.80 1329.70 56.92 o 12 1 0 884.26 776.38 49.07 o 13 1 0 656.78 504.62 45.53 o 14 1 0 740.62 635.60 50.84 o 15 1 0 737.89 735.93 55.99 o 16 1 0 413.98 434.91 47.65 o 17 1 0 395.58 411.85 49.23 o 0 2 0 56790.72 59977.17 1467.19 o 1 2 0 367.96 423.98 23.47 o 2 2 0 591.32 609.06 37.49 o 3 2 0 258.98 387.19 40.94 o 4 2 0 3803.22 3881.93 72.31 o 5 2 0 8.54 32.98 11.27 o 6 2 0 1244.83 1444.78 51.14 o 7 2 0 2681.31 2980.31 103.05 o 8 2 0 8137.32 7250.64 131.92 o 9 2 0 1189.58 1327.33 66.01 o 10 2 0 6057.08 5998.29 132.12 o 11 2 0 67.12 137.06 27.12 o 12 2 0 4997.58 5023.66 121.25 o 13 2 0 0.18 4.00 27.96 o 14 2 0 1611.25 1817.99 76.98 o 15 2 0 39.76 41.15 28.02 o 16 2 0 1020.02 1208.84 72.82 o 17 2 0 109.51 91.96 35.91 o 1 3 0 5017.90 5480.54 137.47 o 2 3 0 215.84 324.59 43.33 o 3 3 0 4862.34 4461.63 94.86 o 4 3 0 644.03 734.16 35.75 o 5 3 0 2029.48 2151.88 64.59 o 6 3 0 628.48 602.53 54.71 o 7 3 0 342.78 502.84 76.07 o 8 3 0 1240.57 1122.21 56.57 o 9 3 0 303.78 328.37 38.77 o 10 3 0 175.51 141.16 31.12 o 11 3 0 10.79 -10.87 22.95 o 12 3 0 108.83 62.77 31.21 o 13 3 0 1.97 8.06 29.20 o 14 3 0 543.10 491.77 75.65 o 15 3 0 3.06 -30.76 30.29 o 16 3 0 282.10 271.72 77.82 o 0 4 0 33624.07 32383.90 862.66 o 1 4 0 44.77 21.14 43.03 o 2 4 0 3082.60 2938.07 101.94 o 3 4 0 355.14 396.41 30.37 o 4 4 0 412.05 436.12 33.23 o 5 4 0 1550.24 1449.23 56.19 o 6 4 0 298.28 329.67 37.51 o 7 4 0 2161.22 1882.25 69.47 o 8 4 0 621.76 557.84 59.27 o 9 4 0 248.03 231.08 35.87 o 10 4 0 111.06 101.92 36.12 o 11 4 0 0.98 10.65 25.17 o 12 4 0 206.06 158.97 38.84 o 13 4 0 100.89 107.70 37.52 o 14 4 0 96.66 116.12 41.25 o 15 4 0 7.48 12.64 34.89 o 1 5 0 555.59 589.33 79.20 o 2 5 0 4.94 4.43 21.15 o 3 5 0 36.95 36.31 24.30 o 4 5 0 1.62 -4.58 20.56 o 5 5 0 414.97 388.98 50.09 o 6 5 0 5.07 1.46 24.16 o 7 5 0 869.13 915.05 55.19 o 8 5 0 344.52 321.27 43.18 o 9 5 0 929.21 1015.34 63.43 o 10 5 0 8.95 7.61 25.90 o 11 5 0 422.18 495.65 54.15 o 12 5 0 10.54 10.02 29.49 o 13 5 0 438.61 452.17 57.30 o 1 6 0 23.36 82.67 48.00 o 2 6 0 309.97 365.04 59.73 o 3 6 0 168.85 202.08 44.71 o 4 6 0 90.98 76.70 33.57 o 5 6 0 296.64 256.84 47.49 o 6 6 0 172.36 191.49 43.12 o 7 6 0 1269.64 1222.01 89.80 o 8 6 0 145.08 133.19 42.88 o 9 6 0 252.01 313.68 57.85 o 10 6 0 67.04 27.09 38.72 o 11 6 0 91.33 95.87 47.12 o 1 7 0 873.41 944.74 83.80 o 2 7 0 11.85 -12.94 30.54 o 3 7 0 672.48 661.59 177.47 o 4 7 0 5.56 -16.17 30.41 o 5 7 0 162.68 56.49 38.84 o 6 7 0 29.33 29.57 37.75 o 7 7 0 1.00 -4.06 34.63 o 8 7 0 9.50 17.28 37.48 o 0 8 0 152.51 117.27 67.60 o 1 8 0 4.52 75.94 43.21 o 2 8 0 0.48 2.76 29.96 o 3 8 0 36.80 35.90 42.87 o -17 0 1 123.45 127.57 48.17 o -15 0 1 1587.72 1821.65 110.49 o -13 0 1 4804.45 4606.26 162.56 o -11 0 1 3655.11 3159.65 200.00 o -9 0 1 13887.72 14026.82 279.91 o -7 0 1 21545.71 19406.49 302.45 o -5 0 1 5341.87 8952.70 148.55 o -3 0 1 17862.05 11642.96 176.91 o 1 0 1 2411.53 397.46 25.87 o 3 0 1 252.92 2039.31 61.58 o 5 0 1 1341.96 677.60 67.37 o 7 0 1 1959.31 2378.77 104.67 o 9 0 1 731.82 737.64 61.47 o 11 0 1 460.64 494.63 57.47 o 13 0 1 981.78 867.14 185.67 o 15 0 1 3162.68 3273.55 145.33 o 17 0 1 1304.07 1109.11 102.24 o -17 1 1 510.09 506.48 51.97 o -16 1 1 374.40 329.34 42.64 o -15 1 1 995.07 901.41 59.26 o -14 1 1 458.69 317.22 38.87 o -13 1 1 1015.29 977.05 55.98 o -12 1 1 289.91 422.65 39.23 o -11 1 1 162.43 208.72 30.50 o -10 1 1 896.03 923.04 46.80 o -9 1 1 996.52 1101.49 50.28 o -8 1 1 685.74 935.11 41.21 o -7 1 1 737.69 676.43 20.19 o -6 1 1 76.12 285.33 14.83 o -5 1 1 10198.38 11490.09 130.35 o -4 1 1 1484.09 1873.72 31.43 o -3 1 1 10138.19 8748.09 99.32 o -2 1 1 5048.84 4883.73 78.16 o -1 1 1 10898.52 10292.63 155.08 o 0 1 1 11177.03 10750.71 210.66 o 1 1 1 79.30 154.36 8.08 o 2 1 1 8024.55 9079.00 121.71 o 3 1 1 622.99 495.29 19.79 o 4 1 1 3788.10 3127.47 60.39 o 5 1 1 5708.72 4564.64 86.83 o 6 1 1 1003.38 1323.00 55.88 o 7 1 1 10681.56 11330.78 178.04 o 8 1 1 1336.28 999.64 65.08 o 9 1 1 4371.26 3842.78 124.44 o 10 1 1 611.92 530.19 39.63 o 11 1 1 2703.29 3095.06 87.77 o 12 1 1 7.18 -8.04 23.30 o 13 1 1 301.10 288.85 37.13 o 14 1 1 191.89 184.40 33.90 o 15 1 1 117.91 106.27 30.30 o 16 1 1 112.40 67.30 31.46 o 17 1 1 78.93 81.14 33.44 o -17 2 1 141.89 150.88 43.28 o -16 2 1 28.24 1.26 26.16 o -15 2 1 22.94 41.88 25.60 o -14 2 1 84.97 55.04 31.90 o -13 2 1 9.82 -18.97 19.91 o -12 2 1 1206.72 1192.02 59.00 o -11 2 1 87.26 84.29 24.58 o -10 2 1 449.75 460.85 36.90 o -9 2 1 2687.35 3365.72 72.30 o -8 2 1 9.18 28.94 19.55 o -7 2 1 3592.79 3245.97 53.92 o -6 2 1 2839.10 2991.64 49.65 o -5 2 1 21.68 19.81 9.49 o -4 2 1 2136.37 2176.50 43.00 o -3 2 1 893.18 954.05 34.20 o -2 2 1 5349.93 5302.09 99.30 o -1 2 1 68395.43 64149.27 900.69 o 0 2 1 9005.13 8479.55 141.04 o 1 2 1 351.16 350.00 21.14 o 2 2 1 320.02 304.66 15.58 o 3 2 1 1780.78 2223.43 45.50 o 4 2 1 115.86 75.33 15.01 o 5 2 1 6124.16 5865.34 118.86 o 6 2 1 3707.29 3630.34 90.03 o 7 2 1 13409.85 13483.39 239.97 o 8 2 1 779.99 896.77 43.15 o 9 2 1 599.33 802.50 43.60 o 10 2 1 303.63 313.34 33.23 o 11 2 1 175.99 142.94 38.36 o 12 2 1 126.08 84.41 26.74 o 13 2 1 2.10 10.73 23.25 o 14 2 1 27.03 7.10 24.54 o 15 2 1 3.14 0.82 25.66 o 16 2 1 6.75 21.38 28.58 o -16 3 1 233.78 188.24 72.57 o -15 3 1 182.18 126.43 34.35 o -14 3 1 16.05 3.52 24.97 o -13 3 1 254.20 260.32 37.83 o -12 3 1 349.76 334.71 45.15 o -11 3 1 952.01 923.48 51.59 o -10 3 1 3242.10 3121.21 94.21 o -9 3 1 56.16 60.82 28.06 o -8 3 1 4553.38 4189.27 131.30 o -7 3 1 472.20 438.31 42.74 o -6 3 1 5872.99 5973.09 110.90 o -5 3 1 3445.68 3442.74 105.82 o -4 3 1 1955.77 2037.62 52.24 o -3 3 1 4745.78 4598.58 100.58 o -2 3 1 860.43 911.98 38.90 o -1 3 1 5816.27 6375.25 124.04 o 0 3 1 1279.91 1305.79 45.81 o 1 3 1 727.87 569.54 31.50 o 2 3 1 74.60 57.86 22.97 o 3 3 1 145.46 97.66 16.13 o 4 3 1 27.73 5.17 11.10 o 5 3 1 2812.91 2852.68 77.14 o 6 3 1 686.79 689.10 42.09 o 7 3 1 6578.74 6667.51 145.36 o 8 3 1 1881.25 1912.83 72.49 o 9 3 1 1353.06 1366.47 66.22 o 10 3 1 1194.48 1301.41 69.30 o 11 3 1 442.02 429.85 48.93 o 12 3 1 1889.80 2078.50 94.10 o 13 3 1 119.13 174.10 40.68 o 14 3 1 957.56 927.69 76.03 o 15 3 1 32.43 24.49 34.29 o 16 3 1 1054.49 976.74 141.54 o -15 4 1 323.97 418.75 59.55 o -14 4 1 314.12 241.13 57.45 o -13 4 1 768.76 919.24 137.86 o -12 4 1 1012.08 1064.15 81.62 o -11 4 1 96.41 39.95 26.67 o -10 4 1 10.01 -30.13 20.13 o -9 4 1 2706.61 2843.63 93.86 o -8 4 1 258.45 297.93 35.99 o -7 4 1 3960.46 4472.05 114.30 o -6 4 1 329.56 385.86 35.75 o -5 4 1 3456.37 3265.37 77.72 o -4 4 1 1011.33 1087.00 63.98 o -3 4 1 2866.42 2977.36 84.21 o -2 4 1 10029.57 10266.69 262.28 o -1 4 1 1463.54 1934.51 69.64 o 0 4 1 7041.01 6978.16 178.45 o 1 4 1 51.75 116.98 27.22 o 2 4 1 63.71 66.50 19.48 o 3 4 1 6.07 5.69 11.90 o 4 4 1 5.37 5.86 14.09 o 5 4 1 717.27 645.68 40.11 o 6 4 1 1800.11 1823.42 66.50 o 7 4 1 619.25 586.60 43.93 o 8 4 1 1100.59 1275.72 153.91 o 9 4 1 1020.70 1188.05 63.76 o 10 4 1 362.14 335.22 60.94 o 11 4 1 422.57 447.35 51.10 o 12 4 1 374.40 437.56 54.43 o 13 4 1 305.90 319.98 51.93 o 14 4 1 92.37 55.26 37.29 o 15 4 1 470.66 579.32 68.98 o -13 5 1 17.80 6.10 42.31 o -12 5 1 4.61 19.93 43.64 o -11 5 1 112.68 142.99 35.90 o -10 5 1 250.95 233.34 39.31 o -9 5 1 0.06 -9.55 23.82 o -8 5 1 45.92 35.41 22.64 o -7 5 1 63.64 38.51 20.77 o -6 5 1 66.39 89.67 24.66 o -5 5 1 372.78 438.86 38.79 o -4 5 1 215.83 171.08 26.76 o -3 5 1 1056.31 986.56 67.52 o -2 5 1 749.14 764.91 61.54 o -1 5 1 1343.15 1298.80 72.61 o 0 5 1 3436.47 3382.49 121.07 o 1 5 1 196.13 138.52 32.55 o 2 5 1 2881.26 2583.81 104.51 o 3 5 1 9.08 -11.76 20.45 o 4 5 1 2046.30 1947.65 102.83 o 5 5 1 341.73 370.97 50.15 o 6 5 1 539.94 532.25 81.60 o 7 5 1 718.13 727.51 75.17 o 8 5 1 208.48 169.96 42.29 o 9 5 1 80.37 111.63 40.94 o 10 5 1 126.50 67.51 61.73 o 11 5 1 99.36 173.45 50.95 o 12 5 1 123.12 47.35 45.41 o 13 5 1 3.45 -24.64 38.26 o -11 6 1 370.93 255.04 57.61 o -10 6 1 30.98 37.48 38.22 o -9 6 1 0.36 5.90 33.81 o -8 6 1 397.65 265.32 101.63 o -7 6 1 1.93 -23.16 41.87 o -6 6 1 751.20 893.52 89.90 o -5 6 1 10.79 13.34 37.40 o -4 6 1 302.16 321.76 51.01 o -3 6 1 197.37 188.26 115.10 o -2 6 1 584.13 696.46 83.40 o -1 6 1 1807.47 1863.34 128.50 o 0 6 1 1512.12 1631.99 252.46 o 1 6 1 14.94 44.99 28.98 o 2 6 1 130.32 126.08 37.26 o 3 6 1 146.82 190.45 40.69 o 4 6 1 5.53 13.01 27.41 o 5 6 1 140.30 125.16 38.22 o 6 6 1 605.88 661.31 71.09 o 7 6 1 450.21 410.28 60.76 o 8 6 1 477.22 455.35 66.06 o 9 6 1 29.15 34.85 35.55 o 10 6 1 236.48 216.55 54.88 o 11 6 1 4.43 12.40 37.75 o -9 7 1 3.61 15.70 36.53 o -8 7 1 437.96 330.88 61.15 o -7 7 1 1.24 0.48 34.89 o -6 7 1 394.43 372.20 60.78 o -5 7 1 6.01 50.53 41.90 o -4 7 1 67.52 61.14 38.01 o -3 7 1 0.05 0.15 37.57 o -2 7 1 12.30 61.38 37.53 o -1 7 1 65.30 50.13 49.80 o 0 7 1 26.70 17.04 25.60 o 1 7 1 2.69 7.46 29.99 o 2 7 1 0.61 8.75 29.41 o 3 7 1 20.02 35.36 36.49 o 4 7 1 1.37 -19.30 30.75 o 5 7 1 1.63 49.07 58.80 o 6 7 1 0.81 -17.61 32.30 o 7 7 1 108.35 -34.50 32.74 o 8 7 1 14.25 27.74 38.65 o -3 8 1 57.26 92.71 47.45 o -2 8 1 215.47 352.69 61.82 o -1 8 1 2.81 23.88 37.79 o 0 8 1 422.76 393.04 66.10 o 1 8 1 202.74 182.74 50.87 o 2 8 1 0.65 -5.92 37.24 o 3 8 1 72.49 87.60 45.35 o -16 0 2 1748.20 1562.46 105.01 o -14 0 2 2722.13 2519.27 165.43 o -12 0 2 7484.00 6892.10 214.67 o -10 0 2 118.20 97.03 71.20 o -8 0 2 477.65 594.95 32.48 o -6 0 2 2271.59 816.31 33.31 o -4 0 2 7384.23 11929.73 186.72 o -2 0 2 1617.04 147.60 18.40 o 0 0 2 2279.51 382.08 15.49 o 2 0 2 5208.91 11322.68 211.31 o 4 0 2 26269.14 20738.84 469.62 o 6 0 2 55740.53 64828.03 1875.29 o 8 0 2 3052.10 3270.18 203.53 o 10 0 2 2448.24 2248.25 115.13 o 12 0 2 1671.68 1490.71 90.67 o 14 0 2 820.49 690.68 75.15 o 16 0 2 84.78 74.42 42.11 o -17 1 2 166.99 168.04 43.68 o -16 1 2 469.20 307.84 40.33 o -15 1 2 77.74 54.10 29.10 o -14 1 2 463.47 429.92 60.08 o -13 1 2 185.24 206.84 34.49 o -12 1 2 5137.63 4500.46 107.85 o -11 1 2 3155.27 2756.61 79.58 o -10 1 2 2029.27 2168.68 56.55 o -9 1 2 4357.86 4402.80 114.89 o -8 1 2 2586.88 2519.47 46.96 o -7 1 2 2136.90 1731.29 45.99 o -6 1 2 3.30 -4.77 6.82 o -5 1 2 768.55 1063.31 25.88 o -4 1 2 3785.76 4317.04 57.55 o -3 1 2 4387.57 3818.59 54.22 o -2 1 2 25999.26 26648.49 295.25 o -1 1 2 1181.96 924.04 25.83 o 0 1 2 14480.46 13301.75 265.74 o 1 1 2 2046.85 2962.80 47.52 o 2 1 2 8455.32 9143.49 124.91 o 3 1 2 2176.68 1574.48 34.40 o 4 1 2 121.63 328.30 21.05 o 5 1 2 243.02 412.91 52.64 o 6 1 2 12096.64 12331.51 187.06 o 7 1 2 762.39 618.87 52.24 o 8 1 2 433.90 613.39 37.64 o 9 1 2 77.98 205.50 27.91 o 10 1 2 1572.01 1395.96 57.30 o 11 1 2 112.24 130.12 28.60 o 12 1 2 1644.07 1803.59 71.51 o 13 1 2 368.79 330.18 52.60 o 14 1 2 1036.64 880.27 59.24 o 15 1 2 751.96 762.99 59.11 o 16 1 2 708.21 684.37 58.65 o 17 1 2 446.25 374.17 65.16 o -17 2 2 130.01 51.42 37.97 o -16 2 2 6.66 -1.35 30.75 o -15 2 2 221.80 195.31 37.02 o -14 2 2 63.80 117.04 30.55 o -13 2 2 883.62 754.52 51.08 o -12 2 2 2309.70 2218.67 74.81 o -11 2 2 399.35 433.88 32.65 o -10 2 2 3689.21 4236.88 86.38 o -9 2 2 247.38 322.97 25.89 o -8 2 2 15001.47 16152.33 211.93 o -7 2 2 14.39 11.31 13.16 o -6 2 2 18279.93 17444.88 195.20 o -5 2 2 15.52 53.64 13.20 o -4 2 2 5215.03 4758.83 80.67 o -3 2 2 815.47 841.43 30.84 o -2 2 2 2214.57 1931.26 49.36 o -1 2 2 1814.80 1768.70 46.76 o 0 2 2 6269.98 6940.11 121.61 o 1 2 2 4870.80 5518.75 84.44 o 2 2 2 1391.34 1195.55 30.07 o 3 2 2 239.31 231.72 15.49 o 4 2 2 215.29 306.45 17.94 o 5 2 2 1350.83 1579.17 39.60 o 6 2 2 4582.61 4754.10 109.15 o 7 2 2 36.38 103.82 28.00 o 8 2 2 614.10 604.48 55.52 o 9 2 2 64.14 66.65 25.47 o 10 2 2 621.71 770.29 57.01 o 11 2 2 293.13 376.46 46.11 o 12 2 2 247.69 186.76 37.73 o 13 2 2 87.97 68.49 32.24 o 14 2 2 1028.99 1057.09 81.67 o 15 2 2 134.49 124.36 38.49 o 16 2 2 1227.98 1355.16 91.59 o -16 3 2 449.04 454.26 62.09 o -15 3 2 401.13 368.03 70.14 o -14 3 2 323.46 349.38 52.59 o -13 3 2 234.57 170.26 33.20 o -12 3 2 1554.46 1675.33 98.62 o -11 3 2 25.70 21.89 18.15 o -10 3 2 754.78 794.05 59.76 o -9 3 2 30.62 42.68 30.54 o -8 3 2 1041.20 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