#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:00:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180814 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014521.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_2014521_Fobs loop_ _publ_author_name 'He, Hong-Yin' 'Chen, Jie' 'Wang, Xiao-Hua' 'Zhu, Long-Guan' _publ_section_title ; Poly[[diaquacobalt(II)]-di-\m-4-cyanobenzoato-\k^4^O:O'] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m540 _journal_page_last m542 _journal_volume 60 _journal_year 2004 _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 96.979 _cell_angle_gamma 90.000 _cell_length_a 15.5951 _cell_length_b 6.6087 _cell_length_c 7.3635 _exptl_crystal_F_000 394.00 _reflns_d_resolution_high 0.7803 _cod_data_source_file ob1199Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd24326 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.49 _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 2 0 0 3925.30 4379.21 383.54 o 3 0 0 3588.75 4118.73 342.65 o 4 0 0 1693.20 1749.44 113.58 o 5 0 0 267.55 315.73 21.49 o 6 0 0 61.43 88.79 3.43 o 7 0 0 2035.96 2402.91 164.13 o 8 0 0 573.26 630.85 29.33 o 9 0 0 2665.27 2949.10 188.47 o 10 0 0 62.90 67.58 5.97 o 11 0 0 1561.40 1517.40 182.81 o 12 0 0 838.68 861.75 65.18 o 13 0 0 1338.44 1335.86 92.34 o 14 0 0 54.73 57.26 8.69 o 15 0 0 1535.28 1312.72 36.93 o 16 0 0 516.74 424.28 21.88 o 17 0 0 291.25 318.60 19.71 o 18 0 0 137.79 140.44 13.81 o 19 0 0 378.80 339.08 22.04 o 1 1 0 6503.17 6633.44 190.41 o 2 1 0 0.69 4.41 0.61 o 3 1 0 0.02 11.36 3.08 o 4 1 0 10.75 26.23 8.55 o 5 1 0 627.48 585.06 25.08 o 6 1 0 0.13 4.31 0.72 o 7 1 0 1092.97 1115.10 55.00 o 8 1 0 747.92 807.44 33.98 o 9 1 0 1.01 1.17 1.11 o 10 1 0 84.93 92.60 4.63 o 11 1 0 78.29 69.24 6.81 o 12 1 0 225.05 216.53 12.70 o 13 1 0 7.65 8.16 2.21 o 14 1 0 18.48 22.48 3.31 o 15 1 0 38.41 37.83 4.40 o 16 1 0 45.45 43.97 4.90 o 17 1 0 0.20 -1.05 2.36 o 18 1 0 26.58 24.13 5.10 o 19 1 0 0.06 3.90 3.05 o 0 2 0 99.71 71.54 4.50 o 1 2 0 2999.61 2983.09 22.95 o 2 2 0 192.68 218.04 5.29 o 3 2 0 7241.79 7432.83 118.14 o 4 2 0 1866.39 1981.71 39.14 o 5 2 0 920.68 829.30 19.46 o 6 2 0 928.84 882.01 33.42 o 7 2 0 1686.80 1760.05 53.21 o 8 2 0 1271.24 1307.69 54.23 o 9 2 0 1410.44 1389.32 55.36 o 10 2 0 553.70 530.32 16.56 o 11 2 0 277.09 273.14 9.73 o 12 2 0 4091.32 4084.39 147.60 o 13 2 0 300.27 293.92 9.59 o 14 2 0 249.00 246.90 9.18 o 15 2 0 87.77 89.71 5.82 o 16 2 0 229.16 215.35 12.13 o 17 2 0 34.33 33.75 4.54 o 18 2 0 136.75 143.69 8.22 o 19 2 0 1.73 1.54 2.47 o 1 3 0 1002.42 1073.86 26.12 o 2 3 0 303.00 361.07 5.66 o 3 3 0 364.33 384.20 13.21 o 4 3 0 3626.66 4178.32 112.89 o 5 3 0 1496.88 1646.81 37.12 o 6 3 0 2.71 9.07 1.40 o 7 3 0 3.86 3.17 1.34 o 8 3 0 283.84 263.45 7.75 o 9 3 0 63.96 66.88 4.26 o 10 3 0 153.61 151.49 6.69 o 11 3 0 1753.72 1745.64 93.14 o 12 3 0 169.78 157.74 7.14 o 13 3 0 500.08 483.45 29.35 o 14 3 0 10.31 10.80 2.67 o 15 3 0 2.11 1.65 1.93 o 16 3 0 25.13 23.94 3.94 o 17 3 0 6.53 6.46 2.51 o 18 3 0 23.16 27.44 4.51 o 0 4 0 2762.05 2157.32 365.93 o 1 4 0 291.78 255.00 6.73 o 2 4 0 1181.90 1167.88 28.33 o 3 4 0 228.81 182.79 7.12 o 4 4 0 1015.30 915.08 13.15 o 5 4 0 1268.41 1258.76 62.67 o 6 4 0 1228.81 1193.55 48.84 o 7 4 0 564.35 553.62 42.56 o 8 4 0 732.99 713.74 19.23 o 9 4 0 724.38 688.02 25.69 o 10 4 0 505.47 493.92 18.77 o 11 4 0 310.70 287.16 10.73 o 12 4 0 26.98 30.24 4.05 o 13 4 0 329.21 319.11 14.39 o 14 4 0 131.34 132.38 7.42 o 15 4 0 363.09 355.67 18.66 o 16 4 0 274.28 261.55 11.04 o 17 4 0 229.96 235.72 10.77 o 1 5 0 729.38 728.65 18.94 o 2 5 0 0.42 0.80 1.10 o 3 5 0 18.82 18.49 2.64 o 4 5 0 4.63 6.04 1.85 o 5 5 0 12.46 10.65 2.21 o 6 5 0 2.99 7.60 2.06 o 7 5 0 101.32 100.19 5.55 o 8 5 0 176.77 156.90 7.07 o 9 5 0 8.75 7.16 2.12 o 10 5 0 68.95 61.60 5.47 o 11 5 0 2.45 4.11 2.01 o 12 5 0 11.37 11.70 2.84 o 13 5 0 34.33 36.10 4.78 o 14 5 0 2.60 2.86 2.32 o 15 5 0 54.99 59.78 6.33 o 16 5 0 11.85 12.41 6.36 o 0 6 0 529.79 504.20 21.73 o 1 6 0 76.74 79.13 6.35 o 2 6 0 413.60 395.91 13.72 o 3 6 0 392.56 384.95 13.65 o 4 6 0 537.19 540.78 28.48 o 5 6 0 898.37 906.12 52.45 o 6 6 0 953.85 955.46 59.84 o 7 6 0 1090.24 1049.24 64.49 o 8 6 0 233.28 242.36 12.76 o 9 6 0 59.19 64.43 5.78 o 10 6 0 273.29 265.12 10.37 o 11 6 0 77.57 83.59 6.64 o 12 6 0 82.92 93.59 7.22 o 13 6 0 121.81 136.15 7.02 o 14 6 0 200.08 228.43 18.93 o 1 7 0 73.79 78.17 7.34 o 2 7 0 88.46 95.44 7.74 o 3 7 0 77.97 76.43 7.84 o 4 7 0 5.00 10.16 3.33 o 5 7 0 0.35 0.77 2.27 o 6 7 0 3.07 3.84 2.56 o 7 7 0 27.52 21.65 4.76 o 8 7 0 41.63 31.05 4.55 o 9 7 0 4.86 7.86 2.92 o 10 7 0 2.12 2.41 2.32 o 11 7 0 26.34 34.57 5.09 o 0 8 0 120.81 125.23 13.66 o 1 8 0 194.51 191.86 11.79 o 2 8 0 242.32 260.25 13.59 o 3 8 0 36.92 37.47 6.34 o 4 8 0 47.97 53.19 7.67 o 5 8 0 162.01 196.00 12.21 o 6 8 0 150.59 179.52 11.90 o -19 1 1 42.23 38.39 5.18 o -18 1 1 22.24 26.62 4.06 o -17 1 1 65.21 66.92 6.05 o -16 1 1 243.25 213.65 9.61 o -15 1 1 247.78 225.67 8.65 o -14 1 1 541.36 503.49 14.13 o -13 1 1 1482.88 1387.89 40.27 o -12 1 1 1494.02 1471.90 50.21 o -11 1 1 1241.26 1188.14 37.19 o -10 1 1 1598.11 1610.34 38.76 o -9 1 1 1466.61 1565.84 36.45 o -8 1 1 737.42 757.39 16.84 o -7 1 1 373.92 366.69 11.23 o -6 1 1 499.85 498.27 16.47 o -5 1 1 603.05 570.59 16.37 o -4 1 1 1534.97 1611.94 59.95 o -3 1 1 1543.27 1673.38 78.00 o -2 1 1 1927.71 1999.91 149.32 o -1 1 1 2624.63 2664.43 199.10 o 0 1 1 3831.59 3984.87 203.63 o 1 1 1 1763.59 1865.00 46.21 o 2 1 1 1968.86 2216.33 90.56 o 3 1 1 1699.14 1927.31 78.88 o 4 1 1 1874.94 2096.57 80.51 o 5 1 1 2275.95 2452.30 111.25 o 6 1 1 2537.31 2713.60 119.60 o 7 1 1 2148.03 2172.48 85.40 o 8 1 1 1463.74 1454.46 71.71 o 9 1 1 1472.38 1468.25 69.91 o 10 1 1 828.96 775.40 50.24 o 11 1 1 323.70 308.68 13.54 o 12 1 1 138.16 129.92 7.25 o 13 1 1 319.53 293.87 11.80 o 14 1 1 118.76 119.34 7.96 o 15 1 1 202.57 199.48 12.88 o 16 1 1 321.32 286.25 13.22 o 17 1 1 364.53 328.69 14.70 o 18 1 1 369.74 370.62 16.18 o 19 1 1 328.35 303.36 15.12 o -19 2 1 5.76 9.29 3.73 o -18 2 1 6.87 5.16 2.50 o -17 2 1 34.11 32.68 4.44 o -16 2 1 53.84 53.35 5.68 o -15 2 1 18.50 17.45 3.16 o -14 2 1 223.75 224.44 8.86 o -13 2 1 10.42 10.84 2.41 o -12 2 1 46.61 47.59 3.70 o -11 2 1 112.70 107.81 4.56 o -10 2 1 226.06 204.06 5.93 o -9 2 1 410.48 432.43 13.68 o -8 2 1 247.72 290.55 7.81 o -7 2 1 47.29 65.88 3.65 o -6 2 1 69.50 64.98 2.24 o -5 2 1 649.37 644.94 25.56 o -4 2 1 220.28 229.67 10.17 o -3 2 1 1326.65 1477.70 73.59 o -2 2 1 298.89 312.79 17.52 o -1 2 1 368.32 411.76 25.35 o 0 2 1 130.36 143.99 10.46 o 1 2 1 36.71 57.62 7.87 o 2 2 1 362.30 376.79 25.96 o 3 2 1 92.41 100.29 6.57 o 4 2 1 47.83 48.78 3.85 o 5 2 1 4.59 7.79 1.51 o 6 2 1 43.05 49.96 4.02 o 7 2 1 23.84 27.62 2.83 o 8 2 1 74.37 77.42 4.20 o 9 2 1 31.14 30.08 3.34 o 10 2 1 3.45 7.00 1.86 o 11 2 1 140.17 135.36 7.75 o 12 2 1 26.66 26.96 3.54 o 13 2 1 34.39 41.19 4.44 o 14 2 1 34.96 38.76 4.46 o 15 2 1 67.11 61.24 5.82 o 16 2 1 92.17 86.61 8.53 o 17 2 1 10.71 8.92 3.46 o 18 2 1 13.96 17.77 4.55 o -18 3 1 195.79 190.94 11.96 o -17 3 1 221.63 222.81 12.39 o -16 3 1 296.46 267.21 10.45 o -15 3 1 388.21 358.17 21.95 o -14 3 1 155.00 152.21 7.41 o -13 3 1 260.07 249.63 9.04 o -12 3 1 668.68 634.82 19.74 o -11 3 1 215.54 200.71 7.44 o -10 3 1 282.88 274.15 7.35 o -9 3 1 544.86 521.94 8.53 o -8 3 1 343.57 309.71 10.05 o -7 3 1 891.43 918.49 29.90 o -6 3 1 765.55 734.00 20.84 o -5 3 1 750.72 673.03 18.72 o -4 3 1 1440.41 1432.30 33.90 o -3 3 1 2383.84 2339.08 58.87 o -2 3 1 1249.54 1137.10 34.41 o -1 3 1 2540.00 2495.01 80.44 o 0 3 1 2288.69 2304.47 90.35 o 1 3 1 2627.99 2681.27 108.47 o 2 3 1 952.50 864.41 29.83 o 3 3 1 2030.00 1975.38 66.23 o 4 3 1 1403.58 1377.09 84.83 o 5 3 1 577.10 507.28 39.39 o 6 3 1 727.18 651.79 44.98 o 7 3 1 378.48 384.48 16.95 o 8 3 1 435.06 434.14 18.31 o 9 3 1 656.74 644.16 25.64 o 10 3 1 352.13 335.65 15.40 o 11 3 1 140.97 140.79 8.38 o 12 3 1 949.63 915.99 36.49 o 13 3 1 326.31 305.72 15.62 o 14 3 1 389.02 375.58 18.83 o 15 3 1 266.76 265.75 10.59 o 16 3 1 284.67 272.63 16.87 o 17 3 1 193.89 182.85 9.43 o 18 3 1 192.64 204.54 12.54 o -17 4 1 29.89 29.25 5.72 o -16 4 1 1.55 0.76 2.27 o -15 4 1 55.45 54.67 7.29 o -14 4 1 31.23 30.09 4.26 o -13 4 1 216.16 205.28 11.42 o -12 4 1 16.76 16.72 3.08 o -11 4 1 1.70 2.62 1.80 o -10 4 1 14.47 13.25 2.51 o -9 4 1 91.85 83.84 4.93 o -8 4 1 60.43 55.55 4.19 o -7 4 1 77.40 77.39 4.47 o -6 4 1 47.13 57.47 4.20 o -5 4 1 17.55 19.43 2.27 o -4 4 1 19.61 23.30 2.67 o -3 4 1 88.18 92.46 3.88 o -2 4 1 116.96 116.33 4.30 o -1 4 1 152.10 147.41 4.54 o 0 4 1 42.88 51.15 4.64 o 1 4 1 17.50 18.48 1.85 o 2 4 1 104.62 75.61 19.75 o 3 4 1 56.64 70.87 4.40 o 4 4 1 125.15 120.04 8.95 o 5 4 1 25.35 22.27 2.25 o 6 4 1 101.72 90.59 4.56 o 7 4 1 0.21 0.64 0.96 o 8 4 1 7.40 8.79 1.74 o 9 4 1 9.69 11.85 2.47 o 10 4 1 256.92 252.27 11.50 o 11 4 1 3.86 3.15 1.78 o 12 4 1 11.36 10.93 2.70 o 13 4 1 0.18 1.62 1.84 o 14 4 1 2.07 1.86 1.90 o 15 4 1 25.21 32.59 4.72 o 16 4 1 26.44 23.65 4.11 o 17 4 1 46.95 45.27 7.01 o -16 5 1 140.72 126.76 10.15 o -15 5 1 132.91 141.92 10.42 o -14 5 1 31.94 32.03 5.92 o -13 5 1 18.50 21.77 4.77 o -12 5 1 59.63 60.42 5.73 o -11 5 1 160.56 162.95 7.76 o -10 5 1 150.97 155.68 7.37 o -9 5 1 648.43 643.17 27.85 o -8 5 1 1075.56 1003.27 33.94 o -7 5 1 962.34 926.40 39.53 o -6 5 1 1407.26 1321.64 51.01 o -5 5 1 811.65 752.09 17.40 o -4 5 1 810.77 750.75 41.54 o -3 5 1 728.16 615.39 21.60 o -2 5 1 105.41 94.07 6.41 o -1 5 1 9.19 9.18 2.01 o 0 5 1 754.90 728.92 31.34 o 1 5 1 111.54 110.94 9.69 o 2 5 1 248.30 223.85 7.16 o 3 5 1 451.03 407.82 27.06 o 4 5 1 489.61 482.36 23.20 o 5 5 1 586.84 562.96 18.74 o 6 5 1 556.00 545.78 13.42 o 7 5 1 301.77 313.84 9.76 o 8 5 1 479.65 457.60 17.27 o 9 5 1 666.68 653.02 17.30 o 10 5 1 297.39 300.74 12.51 o 11 5 1 583.14 554.85 14.60 o 12 5 1 431.94 415.31 15.57 o 13 5 1 431.68 409.77 17.87 o 14 5 1 75.62 73.93 7.02 o 15 5 1 220.00 228.38 13.88 o -14 6 1 1.60 1.71 4.19 o -13 6 1 19.81 18.70 4.73 o -12 6 1 2.15 2.95 2.52 o -11 6 1 49.78 39.79 6.30 o -10 6 1 6.10 6.27 3.05 o -9 6 1 18.76 12.41 2.95 o -8 6 1 5.99 6.72 2.33 o -7 6 1 6.30 8.08 2.42 o -6 6 1 9.10 11.42 2.62 o -5 6 1 33.58 31.99 3.97 o -4 6 1 25.79 24.26 3.42 o -3 6 1 8.34 8.59 2.32 o -2 6 1 97.66 91.15 5.50 o -1 6 1 300.73 303.19 9.36 o 0 6 1 8.74 8.47 2.72 o 1 6 1 53.49 45.76 5.64 o 2 6 1 25.01 23.06 4.09 o 3 6 1 4.86 5.55 2.42 o 4 6 1 50.13 49.37 6.04 o 5 6 1 2.64 3.65 2.38 o 6 6 1 77.80 75.14 5.51 o 7 6 1 3.21 5.61 2.08 o 8 6 1 57.74 53.77 5.37 o 9 6 1 0.06 -1.01 1.47 o 10 6 1 17.08 23.48 3.92 o 11 6 1 15.83 16.66 3.54 o 12 6 1 61.03 68.37 6.68 o 13 6 1 3.13 3.97 2.53 o -11 7 1 43.10 54.17 11.64 o -10 7 1 65.06 78.78 8.83 o -9 7 1 45.44 59.12 11.10 o -8 7 1 74.68 86.66 9.85 o -7 7 1 247.34 279.77 22.27 o -6 7 1 204.82 215.07 9.29 o -5 7 1 163.95 151.29 9.76 o -4 7 1 229.67 214.56 11.37 o -3 7 1 305.37 300.20 13.27 o -2 7 1 325.44 309.35 13.38 o -1 7 1 423.93 387.00 14.91 o 0 7 1 209.30 222.05 11.44 o 1 7 1 442.76 417.65 30.73 o 2 7 1 232.89 227.13 11.68 o 3 7 1 363.84 348.75 19.55 o 4 7 1 252.37 268.40 12.89 o 5 7 1 84.59 90.58 8.21 o 6 7 1 71.79 89.27 8.69 o 7 7 1 96.95 94.98 8.28 o 8 7 1 60.53 69.05 8.23 o 9 7 1 73.82 100.04 9.69 o 10 7 1 71.67 74.20 8.79 o -6 8 1 30.70 42.06 10.24 o -5 8 1 41.44 44.69 10.24 o -4 8 1 0.19 -3.88 3.72 o -3 8 1 124.13 127.14 9.75 o -2 8 1 34.02 39.67 6.52 o -1 8 1 2.93 2.26 3.00 o 0 8 1 8.49 8.92 3.67 o 1 8 1 20.17 22.19 5.04 o 2 8 1 38.74 42.62 6.72 o 3 8 1 47.17 55.38 7.56 o 4 8 1 3.01 1.34 2.94 o 5 8 1 2.20 2.24 3.40 o -18 0 2 262.64 260.10 12.28 o -17 0 2 1.51 3.18 2.30 o -16 0 2 620.19 612.09 24.21 o -15 0 2 502.85 471.67 15.79 o -14 0 2 921.63 891.34 22.34 o -13 0 2 320.48 313.60 10.47 o -12 0 2 1501.11 1588.80 46.31 o -11 0 2 172.18 186.22 9.55 o -10 0 2 104.20 117.90 4.74 o -9 0 2 380.61 424.70 16.29 o -8 0 2 1122.95 1211.08 92.54 o -7 0 2 969.79 1140.17 78.52 o -6 0 2 2379.05 2567.51 106.65 o -5 0 2 2102.95 2205.15 79.15 o -4 0 2 4263.80 4602.47 186.19 o -3 0 2 28727.48 25920.87 2125.75 o -2 0 2 2154.06 2389.41 89.39 o -1 0 2 623.13 812.49 60.13 o 0 0 2 4392.93 4546.26 371.44 o 1 0 2 2097.70 2116.27 22.97 o 2 0 2 147.54 110.34 5.28 o 3 0 2 3877.68 3902.30 39.57 o 4 0 2 1060.58 960.60 19.09 o 5 0 2 10187.22 10883.96 87.37 o 6 0 2 5365.39 5836.85 60.52 o 7 0 2 193.26 152.24 9.16 o 8 0 2 1058.91 1014.45 25.30 o 9 0 2 823.50 757.15 22.97 o 10 0 2 140.73 128.96 10.09 o 11 0 2 5.29 4.81 3.10 o 12 0 2 753.43 628.04 24.05 o 13 0 2 239.95 229.83 15.36 o 14 0 2 43.47 71.39 10.40 o 15 0 2 297.08 292.99 18.62 o 16 0 2 707.74 659.54 29.17 o 17 0 2 228.07 233.87 18.00 o 18 0 2 391.98 391.38 24.05 o -19 1 2 20.05 21.50 4.71 o -18 1 2 27.25 23.21 4.74 o -17 1 2 7.56 6.79 2.43 o -16 1 2 92.44 88.11 4.89 o -15 1 2 18.74 17.91 2.63 o -14 1 2 172.53 176.34 5.47 o -13 1 2 6.24 8.14 1.51 o -12 1 2 55.14 42.11 7.95 o -11 1 2 37.27 44.86 4.25 o -10 1 2 63.77 63.25 3.01 o -9 1 2 653.49 705.72 13.87 o -8 1 2 12.65 22.38 1.54 o -7 1 2 49.43 52.66 1.91 o -6 1 2 240.55 266.59 10.69 o -5 1 2 98.91 113.08 3.64 o -4 1 2 1167.79 1205.62 46.94 o -3 1 2 2128.85 2348.14 84.58 o -2 1 2 13951.59 14041.63 913.31 o -1 1 2 1388.12 1547.03 55.56 o 0 1 2 19.30 17.31 1.59 o 1 1 2 1558.26 1606.77 68.00 o 2 1 2 1064.51 1225.93 23.82 o 3 1 2 1895.91 2151.88 20.22 o 4 1 2 2008.10 2341.14 49.81 o 5 1 2 1177.24 1324.02 31.50 o 6 1 2 46.45 51.95 9.00 o 7 1 2 229.83 222.89 11.41 o 8 1 2 1.27 3.85 1.70 o 9 1 2 513.35 454.61 15.44 o 10 1 2 13.69 10.11 2.63 o 11 1 2 373.94 353.07 12.29 o 12 1 2 13.81 16.37 3.57 o 13 1 2 430.52 387.57 14.04 o 14 1 2 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