#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236686.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_2236686_Fobs loop_ _publ_author_name 'Jia, Yong-Yan' 'Chen, Bo' 'Yuan, Yu-Xia' _publ_section_title ; Poly[[diaqua(\m~8~-benzene-1,2,4,5-tetracarboxylato)calciumzinc] monohydrate] ; _journal_coeditor_code WM2661 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1150 _journal_volume 68 _journal_year 2012 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.330 _cell_angle_gamma 90.000 _cell_length_a 6.2006 _cell_length_b 9.7700 _cell_length_c 11.2590 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.7605 _cod_data_source_file wm2661Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P2/n P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.20 _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+1/2' '-x, -y, -z' 'x, -y, 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 0 355.99 461.18 5.55 o 2 0 0 5849.87 5173.13 73.83 o 3 0 0 210.72 164.40 6.29 o 4 0 0 3550.04 3386.50 49.03 o 5 0 0 3.39 4.80 2.77 o 6 0 0 406.43 415.52 16.17 o 7 0 0 194.77 187.46 12.45 o 0 1 0 342.48 324.95 9.18 o 1 1 0 369.29 381.99 3.86 o 2 1 0 1029.68 1017.40 17.39 o 3 1 0 1117.15 1233.62 19.23 o 4 1 0 1049.96 1070.63 14.98 o 5 1 0 862.24 848.33 20.68 o 6 1 0 0.03 5.29 1.90 o 7 1 0 118.13 116.11 7.36 o 0 2 0 2351.82 2082.26 30.83 o 1 2 0 3521.08 3346.17 23.46 o 2 2 0 13.35 9.47 2.50 o 3 2 0 4225.56 4031.39 59.92 o 4 2 0 1894.51 1985.92 30.11 o 5 2 0 1324.80 1292.42 33.35 o 6 2 0 16.31 18.07 3.56 o 7 2 0 1129.83 1138.97 13.39 o 0 3 0 488.14 373.79 3.98 o 1 3 0 1082.47 1029.24 7.28 o 2 3 0 3021.50 3223.70 63.51 o 3 3 0 253.39 271.67 6.21 o 4 3 0 189.80 219.59 6.29 o 5 3 0 36.66 38.53 4.80 o 6 3 0 294.33 303.04 12.61 o 7 3 0 2.24 5.05 4.02 o 0 4 0 15.50 10.77 3.03 o 1 4 0 1068.12 1051.10 12.58 o 2 4 0 2811.22 2764.97 32.79 o 3 4 0 1787.57 1712.33 43.89 o 4 4 0 983.34 1021.27 19.46 o 5 4 0 334.85 339.79 8.47 o 6 4 0 578.54 569.18 14.73 o 7 4 0 40.20 41.17 10.11 o 0 5 0 1931.61 2030.23 24.41 o 1 5 0 2998.52 3074.39 36.19 o 2 5 0 158.46 170.92 3.39 o 3 5 0 732.31 721.76 12.39 o 4 5 0 148.81 142.29 9.83 o 5 5 0 135.23 126.90 5.98 o 6 5 0 4.56 13.14 5.21 o 0 6 0 5.46 8.47 2.08 o 1 6 0 3529.36 3499.28 24.52 o 2 6 0 405.32 417.45 9.14 o 3 6 0 1534.68 1624.87 31.18 o 4 6 0 543.69 541.36 19.52 o 5 6 0 1162.28 1160.76 32.75 o 6 6 0 117.11 98.51 13.75 o 0 7 0 1002.59 947.95 12.80 o 1 7 0 33.12 37.60 3.53 o 2 7 0 798.48 746.49 15.91 o 3 7 0 39.37 12.38 13.14 o 4 7 0 617.75 563.07 26.16 o 5 7 0 83.59 88.50 7.34 o 6 7 0 400.17 397.05 17.23 o 0 8 0 278.48 300.39 17.56 o 1 8 0 51.13 50.12 4.02 o 2 8 0 1606.83 1594.42 29.24 o 3 8 0 146.71 174.10 18.11 o 4 8 0 883.39 903.85 23.71 o 5 8 0 17.11 19.09 3.67 o 0 9 0 85.15 100.96 7.25 o 1 9 0 1565.84 1453.64 24.70 o 2 9 0 51.54 53.57 6.51 o 3 9 0 70.08 67.65 6.79 o 4 9 0 9.65 8.16 4.10 o 5 9 0 146.73 159.06 21.76 o 0 10 0 130.69 119.11 7.67 o 1 10 0 212.90 220.56 6.28 o 2 10 0 129.56 114.89 16.21 o 4 10 0 238.68 232.66 31.91 o 0 11 0 86.31 85.27 21.41 o 1 11 0 68.90 67.69 6.88 o 2 11 0 329.21 335.25 30.32 o 3 11 0 79.26 53.02 19.04 o 0 12 0 75.05 91.97 25.96 o 1 12 0 66.64 61.91 8.73 o 2 12 0 37.00 21.72 7.81 o -7 1 1 598.87 573.24 15.72 o -6 1 1 414.50 406.07 10.29 o -5 1 1 833.12 802.47 23.57 o -4 1 1 993.36 941.14 13.51 o -3 1 1 3420.17 3362.72 48.10 o -2 1 1 191.12 207.31 3.41 o -1 1 1 1463.76 1512.32 14.98 o 0 1 1 7751.89 6406.65 88.85 o 1 1 1 2040.51 2237.91 46.14 o 2 1 1 10.80 9.88 1.74 o 3 1 1 573.95 559.49 10.32 o 4 1 1 1983.47 2022.78 58.85 o 5 1 1 262.57 265.60 9.91 o 6 1 1 119.56 120.11 5.56 o 7 1 1 469.16 436.84 8.76 o -7 2 1 505.22 510.13 14.28 o -6 2 1 1.34 9.67 3.20 o -5 2 1 2.89 2.58 1.49 o -4 2 1 241.64 257.88 4.81 o -3 2 1 317.53 332.85 6.77 o -2 2 1 3.89 7.59 1.05 o -1 2 1 234.50 230.82 2.25 o 0 2 1 907.23 978.25 6.32 o 1 2 1 2196.97 2361.71 13.20 o 2 2 1 1452.26 1676.41 17.58 o 3 2 1 272.82 310.85 5.97 o 4 2 1 105.70 124.27 4.93 o 5 2 1 0.21 4.77 2.00 o 6 2 1 74.85 73.14 5.85 o 7 2 1 114.95 106.65 13.45 o -7 3 1 103.90 134.38 19.33 o -6 3 1 336.36 321.56 9.19 o -5 3 1 212.74 237.99 6.99 o -4 3 1 194.74 201.13 4.83 o -3 3 1 4196.68 4299.54 49.50 o -2 3 1 1171.61 1164.46 9.25 o -1 3 1 1419.85 1331.48 9.67 o 0 3 1 2575.62 2405.24 19.77 o 1 3 1 3772.80 3609.53 27.29 o 2 3 1 1760.12 1827.95 19.27 o 3 3 1 1253.84 1184.53 31.80 o 4 3 1 1831.36 1892.90 36.90 o 5 3 1 425.15 406.37 10.06 o 6 3 1 52.23 71.44 6.30 o -7 4 1 11.89 15.04 3.43 o -6 4 1 63.82 73.97 5.99 o -5 4 1 35.05 35.82 5.24 o -4 4 1 454.63 465.58 20.53 o -3 4 1 169.75 182.87 6.10 o -2 4 1 1701.68 1703.44 17.59 o -1 4 1 649.53 647.67 4.81 o 0 4 1 204.51 260.55 2.82 o 1 4 1 291.28 326.36 4.21 o 2 4 1 105.40 124.62 2.97 o 3 4 1 107.64 113.51 4.83 o 4 4 1 259.19 242.72 7.94 o 5 4 1 33.58 30.42 3.13 o 6 4 1 365.47 350.72 8.87 o -7 5 1 54.00 46.46 11.02 o -6 5 1 952.08 984.38 21.25 o -5 5 1 117.81 124.68 4.03 o -4 5 1 1827.02 1851.58 40.51 o -3 5 1 859.14 887.17 8.55 o -2 5 1 5015.00 4801.74 72.53 o -1 5 1 222.71 205.90 2.87 o 0 5 1 936.08 835.36 8.63 o 1 5 1 69.43 52.28 2.26 o 2 5 1 3406.91 3566.17 112.79 o 3 5 1 72.63 71.22 4.87 o 4 5 1 613.34 610.85 12.48 o 5 5 1 627.64 607.14 12.67 o 6 5 1 613.55 623.42 20.66 o -6 6 1 3.38 5.93 3.47 o -5 6 1 69.19 75.33 6.69 o -4 6 1 266.97 264.25 6.04 o -3 6 1 59.32 62.52 6.18 o -2 6 1 44.62 43.33 5.28 o -1 6 1 2287.83 2240.42 15.35 o 0 6 1 195.58 227.37 4.19 o 1 6 1 494.89 455.25 11.26 o 2 6 1 5.14 11.24 2.13 o 3 6 1 1760.91 1807.98 32.90 o 4 6 1 66.31 73.26 5.46 o 5 6 1 663.94 644.39 46.00 o 6 6 1 49.76 44.91 9.28 o -6 7 1 64.04 55.29 7.72 o -5 7 1 1073.00 1076.95 27.57 o -4 7 1 6.93 22.00 6.18 o -3 7 1 210.81 214.78 8.66 o -2 7 1 683.81 710.86 13.88 o -1 7 1 1929.79 1865.77 21.91 o 0 7 1 436.30 419.99 19.18 o 1 7 1 3030.19 2944.80 43.56 o 2 7 1 601.34 574.59 12.11 o 3 7 1 1336.32 1419.05 24.56 o 4 7 1 34.61 41.03 6.09 o 5 7 1 321.98 322.37 22.37 o -5 8 1 182.41 198.28 11.19 o -4 8 1 732.22 769.55 27.80 o -3 8 1 490.49 458.63 12.91 o -2 8 1 981.81 998.51 23.57 o -1 8 1 250.18 265.52 16.16 o 0 8 1 1074.74 1065.36 21.15 o 1 8 1 65.95 58.85 5.07 o 2 8 1 214.61 206.00 19.29 o 3 8 1 601.33 631.55 31.40 o 4 8 1 5.97 3.95 4.10 o 5 8 1 5.47 7.53 3.12 o -5 9 1 111.23 107.06 20.75 o -4 9 1 510.67 515.35 20.18 o -3 9 1 1.46 5.21 2.64 o -2 9 1 485.35 478.41 14.92 o -1 9 1 647.19 608.72 13.14 o 0 9 1 609.57 616.43 13.64 o 1 9 1 21.79 28.18 3.86 o 2 9 1 961.63 924.22 22.49 o 3 9 1 139.10 141.39 12.27 o 4 9 1 310.37 290.23 16.92 o 5 9 1 1.83 2.95 3.66 o -4 10 1 21.47 21.24 9.34 o -3 10 1 355.04 378.47 10.93 o -2 10 1 33.79 36.03 4.72 o -1 10 1 1061.39 1100.89 31.82 o 0 10 1 25.11 35.63 5.97 o 1 10 1 442.66 469.64 17.63 o 2 10 1 83.76 92.97 5.66 o 4 10 1 13.02 8.45 3.75 o -4 11 1 168.40 150.12 6.76 o -3 11 1 231.76 227.57 20.49 o -2 11 1 13.61 12.31 4.39 o -1 11 1 690.59 721.21 45.77 o 0 11 1 31.99 23.15 6.07 o 1 11 1 110.77 106.79 10.71 o 2 11 1 50.76 22.16 15.87 o 3 11 1 681.29 639.79 10.99 o -2 12 1 525.98 501.63 11.19 o -1 12 1 11.85 17.92 12.93 o 0 12 1 476.53 467.05 18.84 o 1 12 1 4.18 5.39 1.93 o 2 12 1 1065.32 1128.57 30.26 o -7 0 2 409.76 437.35 16.99 o -6 0 2 2067.00 2173.13 42.45 o -5 0 2 526.44 549.60 19.97 o -4 0 2 1155.59 1144.11 19.55 o -3 0 2 8.26 13.60 4.48 o -2 0 2 2705.64 2450.76 25.29 o -1 0 2 2330.69 2277.63 73.35 o 0 0 2 1417.84 1314.02 13.97 o 1 0 2 25985.43 20950.84 406.99 o 2 0 2 5257.87 4973.84 99.39 o 3 0 2 786.92 788.34 15.80 o 4 0 2 3576.71 3580.32 91.49 o 5 0 2 23.28 22.88 4.59 o 6 0 2 824.50 877.23 26.71 o -7 1 2 322.48 334.30 8.51 o -6 1 2 94.17 95.98 4.20 o -5 1 2 306.58 310.34 8.05 o -4 1 2 33.69 49.38 4.17 o -3 1 2 653.43 614.96 9.95 o -2 1 2 7.38 7.95 1.08 o -1 1 2 844.45 870.81 4.69 o 0 1 2 1734.05 1843.46 13.20 o 1 1 2 7723.05 7430.88 76.78 o 2 1 2 1611.14 1799.40 26.97 o 3 1 2 40.34 41.91 4.41 o 4 1 2 266.20 265.30 12.31 o 5 1 2 130.79 129.65 7.76 o 6 1 2 28.40 28.74 4.35 o -7 2 2 295.07 318.95 11.64 o -6 2 2 564.07 599.96 14.69 o -5 2 2 1383.13 1370.23 25.62 o -4 2 2 106.67 83.69 10.18 o -3 2 2 11143.96 10547.29 359.85 o -2 2 2 920.52 894.15 5.54 o -1 2 2 9292.07 7690.38 266.59 o 0 2 2 260.68 259.30 2.41 o 1 2 2 6615.28 6151.69 44.64 o 2 2 2 65.15 50.00 2.78 o 3 2 2 1924.46 1922.30 17.70 o 4 2 2 254.08 251.15 9.23 o 5 2 2 1566.77 1565.47 30.42 o 6 2 2 62.87 68.21 4.92 o -7 3 2 25.93 26.14 5.93 o -6 3 2 346.45 343.83 17.84 o -5 3 2 149.76 153.76 5.70 o -4 3 2 650.34 632.66 8.91 o -3 3 2 5.57 9.94 1.39 o -2 3 2 495.81 432.91 3.12 o -1 3 2 1356.01 1323.96 7.27 o 0 3 2 4939.67 4504.98 43.75 o 1 3 2 307.80 362.19 4.30 o 2 3 2 2034.16 2008.81 24.62 o 3 3 2 56.19 61.95 3.62 o 4 3 2 136.35 127.28 4.89 o 5 3 2 85.38 93.71 6.27 o 6 3 2 55.10 55.76 7.15 o -7 4 2 9.29 10.38 5.12 o -6 4 2 924.21 917.56 36.63 o -5 4 2 20.69 24.95 2.48 o -4 4 2 2707.52 2797.54 50.12 o -3 4 2 735.09 704.37 13.65 o -2 4 2 7814.96 7235.57 162.96 o -1 4 2 52.12 64.53 1.31 o 0 4 2 5131.61 5158.54 62.26 o 1 4 2 7.57 15.53 2.33 o 2 4 2 2575.87 2615.92 22.33 o 3 4 2 4.40 3.61 2.89 o 4 4 2 2382.34 2402.41 39.65 o 5 4 2 239.38 251.21 12.06 o 6 4 2 500.98 496.61 23.29 o -7 5 2 228.50 196.32 9.85 o -6 5 2 112.25 128.87 13.30 o -5 5 2 483.26 469.12 11.82 o -4 5 2 27.55 27.99 3.04 o -3 5 2 1777.58 1694.57 17.59 o -2 5 2 6.97 9.14 1.51 o -1 5 2 1832.07 1787.67 19.08 o 0 5 2 241.53 265.04 4.22 o 1 5 2 32.57 22.88 2.21 o 2 5 2 108.40 115.76 3.83 o 3 5 2 1241.73 1217.27 22.72 o 4 5 2 15.89 22.90 2.57 o 5 5 2 981.66 954.19 18.20 o 6 5 2 44.74 35.44 7.68 o -6 6 2 54.87 63.26 4.78 o -5 6 2 518.75 570.32 17.54 o -4 6 2 512.88 539.23 21.16 o -2 6 2 90.82 88.98 3.72 o -1 6 2 839.51 835.13 8.55 o 0 6 2 306.22 287.96 10.73 o 1 6 2 3664.43 3661.02 26.62 o 3 6 2 1104.98 1116.48 21.65 o 4 6 2 121.82 113.72 4.67 o 5 6 2 209.05 202.51 16.09 o -6 7 2 3.06 11.40 3.95 o -5 7 2 282.00 242.74 12.36 o -4 7 2 1208.88 1239.20 37.86 o -2 7 2 2026.03 1905.57 25.22 o -1 7 2 465.21 468.89 8.73 o 0 7 2 912.63 877.80 15.06 o 1 7 2 369.04 370.11 13.00 o 2 7 2 598.90 643.02 11.85 o 3 7 2 68.99 66.84 5.40 o 4 7 2 333.77 323.53 14.62 o 5 7 2 67.91 58.50 11.14 o -6 8 2 164.92 167.63 7.00 o -5 8 2 393.97 390.44 24.49 o -4 8 2 474.30 477.64 16.03 o -3 8 2 214.23 224.15 10.56 o -2 8 2 188.68 188.60 7.15 o -1 8 2 505.37 468.17 11.20 o 0 8 2 1296.78 1270.98 24.39 o 1 8 2 72.59 64.01 5.68 o 2 8 2 732.39 726.79 24.05 o 3 8 2 190.59 203.97 7.65 o 4 8 2 15.72 22.92 4.44 o 5 8 2 33.00 36.55 11.38 o -5 9 2 664.61 612.48 31.97 o -4 9 2 8.28 9.72 9.05 o -3 9 2 25.85 23.65 4.64 o -2 9 2 47.03 51.36 6.77 o -1 9 2 848.91 916.99 17.54 o 0 9 2 355.31 294.78 12.81 o 1 9 2 130.09 135.23 3.90 o 2 9 2 437.54 397.61 6.56 o 3 9 2 1029.95 1083.08 25.47 o 4 9 2 19.80 28.63 5.21 o -4 10 2 1.30 -1.17 4.06 o -3 10 2 187.62 208.40 9.58 o -2 10 2 14.58 15.31 3.89 o -1 10 2 1081.85 1054.84 19.25 o 0 10 2 2.92 4.07 1.90 o 1 10 2 57.30 53.99 4.09 o 2 10 2 32.93 34.88 5.46 o 3 10 2 782.54 810.50 25.86 o 4 10 2 7.21 6.54 3.73 o -4 11 2 186.36 156.52 36.29 o -3 11 2 117.94 103.21 10.86 o -2 11 2 330.32 343.89 12.49 o -1 11 2 102.46 100.81 8.26 o 0 11 2 243.24 235.26 13.76 o 1 11 2 40.51 50.02 5.07 o 2 11 2 183.55 193.58 7.26 o 3 11 2 39.03 34.05 10.94 o -2 12 2 257.45 278.26 8.42 o -1 12 2 20.95 12.60 3.53 o 0 12 2 213.59 196.47 8.80 o 1 12 2 6.08 8.11 3.40 o -7 1 3 23.03 24.46 3.96 o -6 1 3 2365.98 2448.01 21.13 o -5 1 3 590.15 574.55 11.13 o -4 1 3 1247.74 1269.89 29.00 o -3 1 3 39.73 22.61 3.16 o -2 1 3 13114.30 11826.50 405.99 o -1 1 3 17.69 14.17 0.64 o 0 1 3 237.05 225.14 4.65 o 1 1 3 2976.34 2961.60 61.31 o 2 1 3 3596.29 3740.23 53.95 o 3 1 3 319.87 354.96 20.86 o 4 1 3 110.41 97.11 7.75 o 5 1 3 404.98 416.39 15.57 o 6 1 3 386.45 353.19 10.88 o -7 2 3 31.34 40.26 3.98 o -6 2 3 124.56 134.70 5.80 o -5 2 3 91.86 100.73 5.30 o -4 2 3 13.45 14.15 1.53 o -3 2 3 479.71 443.00 6.14 o -2 2 3 7077.36 7254.74 64.17 o -1 2 3 175.51 167.04 2.92 o 0 2 3 316.97 308.83 2.42 o 1 2 3 2615.38 2989.82 23.59 o 2 2 3 108.72 105.26 8.00 o 3 2 3 459.49 451.49 9.57 o 4 2 3 0.21 1.94 2.15 o 5 2 3 88.48 74.76 9.70 o 6 2 3 84.68 84.91 9.45 o -7 3 3 981.63 949.07 37.82 o -6 3 3 128.06 143.06 4.75 o -5 3 3 1003.45 979.79 22.49 o -4 3 3 139.76 156.25 2.98 o -3 3 3 1532.29 1583.24 16.58 o -2 3 3 1865.38 1885.04 26.90 o -1 3 3 1922.88 1836.56 10.58 o 0 3 3 69.87 52.59 1.20 o 1 3 3 2985.82 2913.14 34.48 o 2 3 3 420.82 402.64 17.47 o 3 3 3 1416.94 1486.04 24.05 o 4 3 3 491.65 482.55 14.43 o 5 3 3 1387.35 1371.29 25.11 o 6 3 3 106.53 113.29 16.52 o -7 4 3 22.18 7.86 7.10 o -6 4 3 1.56 2.56 2.94 o -5 4 3 36.06 33.20 7.85 o -4 4 3 359.94 378.68 7.05 o -3 4 3 690.06 727.13 10.50 o -2 4 3 170.80 182.78 4.58 o -1 4 3 509.41 522.22 8.75 o 0 4 3 964.58 977.78 10.94 o 1 4 3 82.74 76.71 2.34 o 2 4 3 1.52 1.62 1.48 o 3 4 3 131.48 137.38 11.48 o 4 4 3 50.75 44.41 5.92 o 5 4 3 65.32 57.45 5.63 o 6 4 3 1.21 11.25 3.02 o -7 5 3 185.49 176.17 7.13 o -6 5 3 38.19 40.08 6.66 o -5 5 3 397.67 392.56 15.15 o -4 5 3 972.80 1019.17 23.14 o -3 5 3 2775.65 2743.77 38.72 o -2 5 3 913.96 895.17 20.04 o -1 5 3 2141.37 2112.07 21.91 o 0 5 3 3896.41 3854.41 38.84 o 1 5 3 1264.47 1215.23 10.46 o 2 5 3 65.93 69.82 10.81 o 3 5 3 294.39 310.23 7.48 o 4 5 3 917.91 923.33 13.17 o 5 5 3 36.91 32.37 4.72 o -7 6 3 111.63 109.73 11.19 o -6 6 3 2.71 7.69 7.13 o -5 6 3 273.64 281.77 11.96 o -4 6 3 21.57 21.27 4.46 o -3 6 3 563.99 597.97 15.62 o -2 6 3 13.56 12.45 3.43 o -1 6 3 509.00 499.96 9.08 o 0 6 3 336.77 356.42 4.93 o 1 6 3 72.67 80.86 2.84 o 2 6 3 123.02 119.05 4.60 o 3 6 3 334.45 311.57 8.72 o 4 6 3 155.76 160.11 12.13 o 5 6 3 32.21 26.46 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