#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180850 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018157.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_2018157_Fobs loop_ _publ_author_name 'Zhou, Shi' 'Li, Chuan-Bi' 'Wang, Qing-Wei' 'Ng, Seik Weng' _publ_section_title ; Poly[aqua[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^N^3^:N^3'^](\m~2~-5-hydroxybenzene-1,3-dicarboxylato-\k^4^O^1^,O^1'^:O^3^,O^3'^)cadmium(II)], a twofold interpenetrated CdSO~4~-like metal--organic polymer ; _journal_coeditor_code SQ3290 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m224 _journal_page_last m226 _journal_volume 67 _journal_year 2011 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.354 _cell_angle_gamma 90.000 _cell_length_a 11.5800 _cell_length_b 8.4221 _cell_length_c 11.6393 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file sq3290Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cd in Pn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.00 _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, 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 4 1 -15 35.81 -8.80 16.10 o 5 1 -15 220.97 220.41 36.90 o 6 1 -15 69.22 104.38 28.63 o 4 2 -15 184.08 135.76 30.70 o 5 2 -15 55.89 85.05 25.64 o 6 2 -15 315.75 408.38 44.70 o 0 0 -14 388.96 388.26 45.59 o 2 0 -14 1237.51 1360.87 80.77 o 4 0 -14 740.56 701.77 54.20 o 6 0 -14 267.64 295.42 37.25 o 8 0 -14 570.51 529.01 48.43 o 10 0 -14 540.86 537.27 49.57 o 0 1 -14 260.06 280.28 39.99 o 1 1 -14 235.49 304.41 28.92 o 2 1 -14 548.67 593.05 52.55 o 3 1 -14 425.41 432.25 32.17 o 4 1 -14 538.71 553.96 35.41 o 5 1 -14 269.82 299.62 27.67 o 6 1 -14 440.01 465.43 32.52 o 7 1 -14 167.77 210.16 24.38 o 8 1 -14 478.93 475.50 32.70 o 9 1 -14 253.15 227.65 24.54 o 10 1 -14 283.31 275.06 47.46 o 1 2 -14 556.52 673.39 54.10 o 2 2 -14 70.66 62.59 27.33 o 3 2 -14 553.53 566.15 36.09 o 4 2 -14 19.34 24.93 12.54 o 5 2 -14 180.18 152.43 27.40 o 6 2 -14 7.20 -0.84 9.92 o 7 2 -14 142.36 136.97 24.81 o 8 2 -14 131.56 136.25 20.30 o 9 2 -14 321.98 357.41 29.00 o 3 3 -14 512.18 412.59 45.98 o 4 3 -14 196.16 252.17 26.01 o 5 3 -14 542.11 547.73 34.70 o 6 3 -14 59.25 65.16 15.74 o 7 3 -14 457.20 467.68 41.08 o 8 3 -14 33.46 18.95 14.44 o 9 3 -14 451.22 441.72 44.13 o 7 4 -14 214.24 264.08 35.15 o 8 4 -14 219.62 179.24 30.49 o -1 0 -13 278.71 324.33 40.24 o 1 0 -13 688.67 697.32 52.85 o 3 0 -13 1030.31 1001.99 63.29 o 5 0 -13 950.66 1028.31 63.43 o 7 0 -13 809.01 720.08 51.85 o 9 0 -13 985.08 981.52 62.11 o 11 0 -13 978.95 1036.15 67.74 o -2 1 -13 129.21 188.86 33.12 o -1 1 -13 201.36 229.45 25.25 o 0 1 -13 111.40 145.78 21.17 o 1 1 -13 233.85 250.58 24.72 o 2 1 -13 135.06 143.79 24.11 o 3 1 -13 366.71 388.97 28.82 o 4 1 -13 301.86 339.03 38.20 o 5 1 -13 522.28 497.49 90.51 o 6 1 -13 250.17 299.94 25.14 o 7 1 -13 508.28 471.00 30.58 o 8 1 -13 294.94 289.01 27.57 o 9 1 -13 442.85 424.35 92.60 o 10 1 -13 475.16 494.74 32.81 o 11 1 -13 667.40 689.40 38.13 o -1 2 -13 6.87 51.53 22.90 o 0 2 -13 271.61 307.89 27.54 o 1 2 -13 76.37 84.23 17.45 o 2 2 -13 325.89 379.79 34.63 o 3 2 -13 63.20 81.78 16.52 o 4 2 -13 444.68 496.72 47.83 o 5 2 -13 35.68 52.43 13.86 o 6 2 -13 303.61 345.75 26.99 o 7 2 -13 101.46 121.03 17.96 o 8 2 -13 388.97 382.58 28.26 o 9 2 -13 166.59 181.19 21.61 o 10 2 -13 546.01 573.02 35.16 o 11 2 -13 76.30 88.38 17.51 o 0 3 -13 230.03 251.26 39.32 o 1 3 -13 13.02 26.50 18.63 o 2 3 -13 431.49 413.05 44.41 o 3 3 -13 36.52 36.17 13.17 o 4 3 -13 762.85 850.38 55.74 o 5 3 -13 105.26 82.77 16.45 o 6 3 -13 525.07 552.13 33.74 o 7 3 -13 79.45 66.69 15.29 o 8 3 -13 657.30 661.21 35.44 o 9 3 -13 215.58 228.77 23.51 o 10 3 -13 669.73 737.69 39.04 o 11 3 -13 192.14 221.70 34.76 o 1 4 -13 222.68 151.47 31.20 o 2 4 -13 118.01 96.05 25.46 o 3 4 -13 410.22 420.46 44.41 o 4 4 -13 233.57 256.42 36.29 o 5 4 -13 464.76 472.03 46.16 o 6 4 -13 272.05 284.51 25.04 o 7 4 -13 311.79 348.20 27.04 o 8 4 -13 415.07 382.25 28.73 o 9 4 -13 470.94 462.35 31.69 o 10 4 -13 175.54 157.21 21.16 o 3 5 -13 322.52 387.34 43.70 o 4 5 -13 3.57 -3.67 14.64 o 5 5 -13 411.61 447.99 45.62 o 6 5 -13 2.58 -14.25 14.25 o 7 5 -13 304.84 380.53 42.06 o 8 5 -13 4.53 1.26 10.39 o 9 5 -13 508.85 539.74 34.70 o 5 6 -13 213.64 240.43 36.40 o 6 6 -13 177.25 190.68 33.80 o -2 0 -12 457.77 489.58 45.76 o 0 0 -12 832.44 868.05 57.69 o 2 0 -12 950.13 948.86 59.40 o 4 0 -12 1593.35 1578.40 80.02 o 6 0 -12 1385.99 1410.98 74.15 o 8 0 -12 1266.79 1208.95 67.77 o 10 0 -12 767.55 784.96 55.31 o 12 0 -12 861.89 969.09 64.89 o -3 1 -12 67.58 76.90 16.62 o -2 1 -12 304.48 291.19 26.18 o -1 1 -12 118.14 137.58 28.40 o 0 1 -12 312.61 359.89 27.31 o 1 1 -12 166.87 164.31 19.70 o 2 1 -12 374.33 390.64 27.38 o 3 1 -12 288.11 302.79 24.56 o 4 1 -12 870.69 911.19 40.48 o 5 1 -12 393.01 377.56 41.90 o 6 1 -12 385.78 368.09 26.16 o 7 1 -12 388.86 360.36 25.96 o 8 1 -12 456.04 492.43 29.39 o 9 1 -12 260.98 277.71 55.18 o 10 1 -12 402.21 416.15 29.02 o 11 1 -12 133.66 116.37 19.01 o 12 1 -12 349.52 352.89 29.14 o 13 1 -12 107.75 114.53 27.64 o -3 2 -12 320.60 361.48 43.38 o -2 2 -12 16.73 27.71 18.34 o -1 2 -12 493.51 492.89 46.19 o 0 2 -12 41.64 56.69 14.36 o 1 2 -12 384.18 437.42 29.46 o 2 2 -12 121.06 138.83 22.17 o 3 2 -12 667.30 676.76 34.56 o 4 2 -12 257.56 230.39 21.81 o 5 2 -12 820.31 837.96 39.28 o 6 2 -12 51.35 31.85 16.04 o 7 2 -12 615.94 645.39 44.64 o 8 2 -12 24.53 24.68 11.45 o 9 2 -12 457.13 441.83 29.05 o 10 2 -12 20.16 12.25 10.61 o 11 2 -12 569.16 569.77 54.17 o 12 2 -12 81.28 97.75 19.00 o 13 2 -12 469.08 479.01 47.69 o -2 3 -12 26.95 28.67 20.51 o -1 3 -12 448.23 535.20 49.72 o 0 3 -12 13.66 11.22 14.53 o 1 3 -12 527.62 526.91 47.22 o 2 3 -12 60.17 63.97 17.38 o 3 3 -12 1131.54 1063.09 45.04 o 4 3 -12 5.24 4.40 8.94 o 5 3 -12 810.52 775.28 53.78 o 6 3 -12 170.91 133.93 17.68 o 7 3 -12 476.65 456.64 28.58 o 8 3 -12 101.38 103.68 16.63 o 9 3 -12 540.88 513.30 98.97 o 10 3 -12 129.36 139.22 19.31 o 11 3 -12 405.49 385.86 30.93 o 12 3 -12 63.90 25.04 16.56 o -1 4 -12 153.86 174.97 32.48 o 0 4 -12 349.50 363.62 41.49 o 1 4 -12 90.65 87.11 24.00 o 2 4 -12 406.26 429.18 43.16 o 3 4 -12 424.75 399.55 40.74 o 4 4 -12 591.16 570.53 31.79 o 5 4 -12 487.77 470.79 29.33 o 6 4 -12 440.92 497.13 29.62 o 7 4 -12 109.64 133.57 17.92 o 8 4 -12 248.13 252.85 22.69 o 9 4 -12 100.81 107.83 17.31 o 10 4 -12 226.23 227.55 23.35 o 11 4 -12 122.20 133.58 28.46 o 12 4 -12 166.63 188.43 32.80 o 0 5 -12 463.54 561.49 51.36 o 1 5 -12 10.07 10.86 15.21 o 2 5 -12 626.21 555.04 49.25 o 3 5 -12 52.69 59.37 22.65 o 4 5 -12 907.73 890.13 60.12 o 5 5 -12 13.02 42.31 19.59 o 6 5 -12 561.48 520.60 45.19 o 7 5 -12 15.28 10.56 10.37 o 8 5 -12 229.89 261.65 23.72 o 9 5 -12 31.74 30.22 12.89 o 10 5 -12 219.07 239.57 34.30 o 1 6 -12 128.28 127.53 28.95 o 2 6 -12 198.95 231.03 35.72 o 3 6 -12 59.75 81.73 24.18 o 4 6 -12 245.08 235.12 34.65 o 5 6 -12 100.24 77.71 22.76 o 6 6 -12 155.43 215.32 32.62 o 7 6 -12 63.40 80.95 23.72 o 4 7 -12 34.28 25.25 19.55 o -3 0 -11 320.14 348.91 37.75 o -1 0 -11 1023.08 1005.63 60.26 o 1 0 -11 805.57 797.50 52.14 o 3 0 -11 1959.35 1976.25 90.57 o 5 0 -11 1991.47 1895.33 87.00 o 7 0 -11 1452.50 1444.74 72.55 o 9 0 -11 754.60 723.24 49.29 o 11 0 -11 508.02 466.86 43.77 o 13 0 -11 490.38 470.00 47.15 o -3 1 -11 303.19 288.97 24.88 o -2 1 -11 121.75 142.61 18.93 o -1 1 -11 602.70 625.85 32.82 o 0 1 -11 165.38 174.63 23.52 o 1 1 -11 321.10 357.38 33.12 o 2 1 -11 488.87 491.99 27.77 o 3 1 -11 680.02 761.56 37.80 o 4 1 -11 589.97 610.03 39.58 o 5 1 -11 1075.29 1054.24 47.31 o 6 1 -11 445.04 460.04 31.13 o 7 1 -11 887.66 880.89 37.62 o 8 1 -11 378.39 393.32 25.91 o 9 1 -11 668.87 659.04 48.84 o 10 1 -11 135.32 145.34 19.46 o 11 1 -11 565.66 562.42 33.06 o 12 1 -11 155.29 143.47 30.13 o 13 1 -11 474.52 412.36 37.06 o -3 2 -11 3.40 6.87 13.18 o -2 2 -11 397.02 369.53 39.25 o -1 2 -11 199.37 227.18 21.57 o 0 2 -11 482.38 471.89 28.97 o 1 2 -11 15.41 2.56 16.76 o 2 2 -11 716.69 741.26 35.45 o 3 2 -11 102.20 89.40 14.74 o 4 2 -11 1641.55 1625.42 54.92 o 5 2 -11 82.24 73.80 13.74 o 6 2 -11 1304.19 1300.76 47.99 o 7 2 -11 150.29 147.34 17.52 o 8 2 -11 901.76 847.66 37.62 o 9 2 -11 67.68 78.91 14.81 o 10 2 -11 498.84 498.53 56.00 o 11 2 -11 158.53 184.93 58.42 o 12 2 -11 605.26 602.57 35.23 o 13 2 -11 192.67 183.66 23.36 o -3 3 -11 109.45 141.24 29.74 o -2 3 -11 512.44 395.21 41.67 o -1 3 -11 106.67 111.01 24.57 o 0 3 -11 750.02 815.91 54.88 o 1 3 -11 45.38 32.71 11.76 o 2 3 -11 645.50 702.63 34.12 o 3 3 -11 38.23 48.80 12.33 o 4 3 -11 577.85 560.83 29.53 o 5 3 -11 111.03 118.67 20.94 o 6 3 -11 733.54 734.05 33.65 o 7 3 -11 188.61 171.94 30.98 o 8 3 -11 1040.09 1029.07 42.51 o 9 3 -11 164.93 165.41 19.04 o 10 3 -11 473.26 474.08 74.24 o 11 3 -11 102.10 92.26 16.92 o 12 3 -11 636.20 663.37 37.49 o 13 3 -11 17.37 7.51 17.27 o -2 4 -11 344.43 324.73 39.78 o -1 4 -11 171.05 169.74 29.67 o 0 4 -11 413.22 410.95 41.28 o 1 4 -11 458.70 428.11 40.64 o 2 4 -11 148.72 143.99 26.21 o 3 4 -11 366.89 367.93 37.36 o 4 4 -11 263.56 276.36 37.41 o 5 4 -11 721.14 708.00 33.37 o 6 4 -11 222.78 247.23 21.00 o 7 4 -11 757.77 783.41 67.11 o 8 4 -11 277.50 276.37 32.07 o 9 4 -11 406.70 369.73 26.64 o 10 4 -11 184.63 172.16 28.53 o 11 4 -11 276.15 265.09 24.52 o 12 4 -11 425.04 473.91 48.90 o -2 5 -11 35.67 34.90 20.48 o -1 5 -11 492.33 447.31 45.12 o 0 5 -11 99.35 91.89 17.09 o 1 5 -11 818.06 804.36 38.04 o 2 5 -11 8.20 5.65 9.53 o 3 5 -11 597.57 630.72 47.22 o 4 5 -11 23.33 -1.39 12.79 o 5 5 -11 540.57 581.43 45.34 o 6 5 -11 42.90 29.68 11.05 o 7 5 -11 579.96 580.94 30.93 o 8 5 -11 35.22 23.25 11.69 o 9 5 -11 513.19 600.70 33.06 o 10 5 -11 5.73 25.25 16.74 o 11 5 -11 328.69 256.78 36.68 o -1 6 -11 224.97 236.03 25.61 o 0 6 -11 67.12 94.17 17.32 o 1 6 -11 338.52 385.54 31.23 o 2 6 -11 73.89 80.92 16.06 o 3 6 -11 170.65 144.70 18.85 o 4 6 -11 67.54 65.96 13.85 o 5 6 -11 137.07 111.51 24.79 o 6 6 -11 263.73 269.70 32.98 o 9 6 -11 312.91 302.72 35.86 o 10 6 -11 279.94 280.35 35.65 o 0 7 -11 265.61 222.98 35.04 o 1 7 -11 37.54 16.03 21.33 o 2 7 -11 299.64 351.61 27.83 o 3 7 -11 42.40 55.17 31.41 o 4 7 -11 207.88 170.00 22.79 o 5 7 -11 31.81 39.18 17.34 o -4 0 -10 275.58 294.42 34.33 o -2 0 -10 1551.27 1610.60 78.35 o 0 0 -10 420.19 457.17 38.00 o 2 0 -10 365.56 370.95 34.12 o 4 0 -10 1825.88 1684.32 79.17 o 6 0 -10 1489.75 1465.90 71.33 o 8 0 -10 1055.29 1066.92 58.62 o 10 0 -10 389.05 440.86 40.46 o 12 0 -10 847.03 703.12 51.71 o 14 0 -10 498.19 524.77 50.54 o -4 1 -10 276.81 279.04 23.55 o -3 1 -10 253.48 222.67 23.90 o -2 1 -10 790.62 745.21 34.81 o -1 1 -10 375.35 392.31 25.39 o 0 1 -10 434.69 421.94 71.10 o 1 1 -10 251.07 246.66 20.04 o 2 1 -10 952.55 977.13 52.99 o 3 1 -10 700.13 726.68 32.62 o 4 1 -10 1540.24 1495.76 50.83 o 5 1 -10 647.60 659.81 37.00 o 6 1 -10 493.43 528.10 26.81 o 7 1 -10 412.02 460.46 25.66 o 8 1 -10 1778.04 1798.07 58.91 o 9 1 -10 79.38 96.48 19.32 o 10 1 -10 590.57 628.03 32.37 o 11 1 -10 107.96 108.21 17.00 o 12 1 -10 515.52 564.33 34.62 o 13 1 -10 245.31 262.51 25.80 o 14 1 -10 307.43 335.44 74.49 o -3 2 -10 641.43 684.18 50.57 o -2 2 -10 205.30 193.84 25.55 o -1 2 -10 673.59 617.45 31.32 o 0 2 -10 34.06 50.64 11.93 o 1 2 -10 190.90 183.13 17.81 o 2 2 -10 151.33 178.84 17.57 o 3 2 -10 1350.84 1468.28 49.99 o 4 2 -10 617.45 585.55 28.59 o 5 2 -10 1984.62 2056.13 62.78 o 6 2 -10 218.10 221.58 19.07 o 7 2 -10 1571.04 1546.36 52.62 o 8 2 -10 272.43 294.91 22.47 o 9 2 -10 857.47 856.17 44.45 o 10 2 -10 0.73 -7.61 7.61 o 11 2 -10 724.49 742.49 36.98 o 12 2 -10 37.52 36.62 19.20 o 13 2 -10 507.69 537.43 35.07 o 14 2 -10 18.24 46.40 21.97 o -3 3 -10 365.80 332.81 37.50 o -2 3 -10 76.37 82.02 21.40 o -1 3 -10 601.75 622.17 45.91 o 0 3 -10 175.76 183.09 27.14 o 1 3 -10 701.77 733.79 45.41 o 2 3 -10 0.90 -1.11 5.94 o 3 3 -10 1093.11 1079.65 54.38 o 4 3 -10 82.56 84.44 13.53 o 5 3 -10 341.35 307.19 21.38 o 6 3 -10 385.55 350.42 23.06 o 7 3 -10 1005.30 979.67 39.16 o 8 3 -10 6.44 3.19 8.32 o 9 3 -10 1066.28 1027.31 41.78 o 10 3 -10 103.42 109.90 16.72 o 11 3 -10 588.05 597.47 34.04 o 12 3 -10 90.90 103.30 18.53 o 13 3 -10 422.66 460.51 32.69 o -2 4 -10 122.58 91.28 23.33 o -1 4 -10 495.82 464.72 42.45 o 0 4 -10 331.05 328.76 46.96 o 1 4 -10 339.80 332.49 23.60 o 2 4 -10 532.64 555.77 28.42 o 3 4 -10 1180.96 561.54 146.30 o 4 4 -10 534.44 532.35 21.65 o 5 4 -10 512.78 508.80 27.01 o 6 4 -10 824.27 804.20 34.66 o 7 4 -10 408.95 409.75 25.36 o 8 4 -10 496.19 503.05 27.79 o 9 4 -10 407.64 424.96 27.08 o 10 4 -10 362.38 355.15 26.22 o 11 4 -10 112.20 132.53 18.69 o 12 4 -10 110.19 128.60 29.13 o -2 5 -10 343.59 360.55 40.46 o -1 5 -10 96.62 93.14 16.36 o 0 5 -10 696.75 716.53 46.05 o 1 5 -10 153.66 169.96 18.89 o 2 5 -10 946.21 972.61 60.24 o 3 5 -10 134.94 125.43 22.38 o 4 5 -10 765.60 776.97 34.40 o 5 5 -10 8.62 6.59 6.98 o 6 5 -10 798.31 775.66 27.67 o 7 5 -10 147.33 150.93 17.34 o 8 5 -10 635.18 633.32 31.29 o 9 5 -10 58.66 89.21 22.12 o 10 5 -10 686.00 663.81 51.39 o 11 5 -10 82.15 104.70 26.10 o 12 5 -10 313.73 275.40 39.53 o -2 6 -10 143.62 121.83 28.85 o -1 6 -10 72.38 89.80 16.85 o 0 6 -10 284.21 295.33 60.88 o 1 6 -10 367.86 371.09 26.34 o 2 6 -10 570.38 579.14 31.38 o 3 6 -10 93.46 93.81 15.50 o 4 6 -10 533.76 521.09 28.62 o 5 6 -10 212.89 193.69 21.21 o 6 6 -10 491.84 486.50 33.74 o 7 6 -10 248.31 295.92 32.84 o 8 6 -10 439.94 395.99 37.11 o 9 6 -10 284.82 259.52 33.05 o 10 6 -10 335.12 389.08 42.13 o 11 6 -10 130.01 109.33 27.35 o -1 7 -10 236.95 267.78 37.86 o 0 7 -10 96.37 96.12 19.18 o 1 7 -10 403.05 419.94 38.11 o 2 7 -10 207.18 196.47 21.26 o 3 7 -10 259.92 257.48 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