#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018304.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_2018304_Fobs loop_ _publ_author_name 'Tao, Jian-Qing' 'Wang, Jun' 'Xu, Xiao-Juan' _publ_section_title ; The coordination polymer poly[bis[\m~2~-2-(2,2'-bi-1H-imidazol-1-yl)acetato]cadmium] ; _journal_coeditor_code WQ3007 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m364 _journal_page_last m366 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.150 _cell_angle_beta 78.568 _cell_angle_gamma 83.055 _cell_length_a 8.1262 _cell_length_b 10.5663 _cell_length_c 10.8076 _exptl_crystal_F_000 492.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file wq3007Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.36 _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' 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 1259.12 1411.42 25.12 o 2 0 0 558.43 493.21 11.00 o 3 0 0 1559.28 1489.29 45.94 o 4 0 0 11.22 6.96 3.81 o 5 0 0 1984.66 1927.09 52.14 o 6 0 0 70.16 70.34 13.54 o 7 0 0 953.51 935.64 40.72 o 8 0 0 163.15 145.38 33.38 o 9 0 0 322.58 298.08 47.85 o -9 1 0 238.61 241.15 44.35 o -8 1 0 4.64 4.20 15.41 o -7 1 0 397.77 399.04 28.14 o -6 1 0 2948.78 2925.57 99.40 o -5 1 0 249.71 231.65 17.77 o -4 1 0 1757.16 1685.73 42.53 o -3 1 0 11.46 8.28 2.98 o -2 1 0 3537.40 3512.87 76.85 o -1 1 0 15174.40 14649.41 126.27 o 0 1 0 684.48 718.22 11.88 o 1 1 0 1931.71 2123.32 32.80 o 2 1 0 12918.38 12736.29 351.29 o 3 1 0 536.60 483.58 19.89 o 4 1 0 4184.91 4261.86 48.73 o 5 1 0 1140.20 1110.05 27.45 o 6 1 0 794.18 795.28 45.03 o 7 1 0 10.28 15.56 10.28 o 8 1 0 895.27 977.73 68.40 o 9 1 0 107.10 147.94 37.77 o -9 2 0 63.34 77.79 31.32 o -8 2 0 186.72 148.32 34.07 o -7 2 0 924.03 946.04 62.32 o -6 2 0 834.06 853.87 36.29 o -5 2 0 1668.12 1561.05 44.26 o -4 2 0 200.02 199.83 11.57 o -3 2 0 4473.91 4636.31 170.78 o -2 2 0 4301.26 4574.42 79.50 o -1 2 0 1585.40 1603.22 25.73 o 0 2 0 2032.85 2177.66 79.42 o 1 2 0 169.51 202.19 9.85 o 2 2 0 125.30 96.98 6.81 o 3 2 0 29.16 40.42 5.86 o 4 2 0 6750.59 6778.04 132.86 o 5 2 0 1192.09 1170.28 29.44 o 6 2 0 263.89 263.86 16.80 o 7 2 0 465.43 538.95 31.79 o 8 2 0 85.31 88.83 19.37 o 9 2 0 485.29 549.44 57.00 o -8 3 0 123.84 139.05 32.01 o -7 3 0 82.82 99.26 17.78 o -6 3 0 352.96 347.83 24.32 o -5 3 0 247.01 261.97 24.74 o -4 3 0 2039.36 2035.90 60.37 o -3 3 0 43.55 48.85 5.70 o -2 3 0 8873.00 9281.23 161.38 o -1 3 0 6157.64 6662.87 95.46 o 0 3 0 315.33 342.06 14.15 o 1 3 0 1167.70 1056.33 25.80 o 2 3 0 116.54 128.35 10.51 o 3 3 0 4127.64 4129.77 105.74 o 4 3 0 925.33 895.25 24.45 o 5 3 0 2156.67 2173.64 41.70 o 6 3 0 842.52 815.28 28.21 o 7 3 0 7.90 11.93 10.60 o 8 3 0 890.44 953.64 45.86 o 9 3 0 0.18 -6.89 19.98 o -8 4 0 253.74 351.76 43.16 o -7 4 0 452.96 473.27 46.10 o -6 4 0 35.56 40.13 11.47 o -5 4 0 918.87 848.11 35.25 o -4 4 0 31.32 27.99 9.23 o -3 4 0 3315.13 3285.18 77.01 o -2 4 0 310.16 303.33 16.49 o -1 4 0 693.38 654.79 32.70 o 0 4 0 4297.33 4754.13 88.75 o 1 4 0 687.13 686.79 37.80 o 2 4 0 4739.45 4758.32 67.12 o 3 4 0 3.52 3.79 4.70 o 4 4 0 874.40 850.28 25.05 o 5 4 0 989.39 985.18 29.60 o 6 4 0 386.41 373.04 20.40 o 7 4 0 1605.77 1576.60 43.10 o 8 4 0 25.74 33.28 16.00 o 9 4 0 186.12 186.65 40.84 o -8 5 0 38.82 47.41 20.79 o -7 5 0 305.65 313.86 37.64 o -6 5 0 230.96 222.40 23.18 o -5 5 0 283.16 262.45 21.79 o -4 5 0 1092.60 1097.16 38.86 o -3 5 0 108.72 109.84 13.41 o -2 5 0 1595.11 1669.10 40.14 o -1 5 0 2487.41 2627.92 73.22 o 0 5 0 1866.26 2031.57 63.76 o 1 5 0 7117.20 7659.16 160.69 o 2 5 0 782.44 707.76 37.30 o 3 5 0 2472.32 2227.53 230.22 o 4 5 0 831.87 855.37 34.68 o 5 5 0 1568.28 1582.25 131.94 o 6 5 0 296.46 290.56 19.01 o 7 5 0 207.57 234.11 20.10 o 8 5 0 983.60 982.68 67.90 o -7 6 0 8.31 17.73 14.59 o -6 6 0 278.09 292.61 26.75 o -5 6 0 454.82 446.20 28.53 o -4 6 0 519.08 478.75 28.05 o -3 6 0 1667.87 1730.39 57.15 o -2 6 0 0.17 4.00 5.37 o -1 6 0 1898.56 1987.18 43.25 o 0 6 0 1268.62 1483.26 60.57 o 1 6 0 2166.34 2163.85 73.47 o 2 6 0 2222.11 2102.04 52.59 o 3 6 0 853.85 879.55 60.94 o 4 6 0 1622.76 1622.97 52.83 o 5 6 0 479.73 449.95 28.58 o 6 6 0 609.93 631.54 35.34 o 7 6 0 356.80 402.58 30.40 o 8 6 0 109.29 125.02 33.26 o -7 7 0 254.64 282.17 41.09 o -6 7 0 70.67 69.02 17.01 o -5 7 0 529.19 514.30 31.86 o -4 7 0 1624.35 1596.87 68.96 o -3 7 0 119.25 139.81 17.41 o -2 7 0 1456.95 1407.34 64.26 o -1 7 0 97.67 119.12 13.71 o 0 7 0 1169.39 1219.51 59.88 o 1 7 0 975.94 974.98 54.37 o 2 7 0 272.17 253.30 29.38 o 3 7 0 1290.14 1243.94 45.29 o 4 7 0 43.47 48.76 12.77 o 5 7 0 1248.06 1202.87 49.76 o 6 7 0 0.52 6.87 9.09 o 7 7 0 186.46 219.80 26.23 o 8 7 0 196.81 219.41 42.03 o -6 8 0 146.67 153.14 30.32 o -5 8 0 572.55 532.63 33.76 o -4 8 0 105.90 133.00 18.75 o -3 8 0 485.03 443.08 42.53 o -2 8 0 309.61 366.48 38.40 o -1 8 0 1004.02 878.02 55.49 o 0 8 0 289.31 305.03 34.83 o 2 8 0 261.53 252.17 31.51 o 3 8 0 201.34 175.88 30.19 o 4 8 0 916.01 918.67 61.70 o 5 8 0 85.50 86.62 25.62 o 6 8 0 1110.96 1197.90 75.98 o 7 8 0 220.89 236.26 42.34 o -5 9 0 224.82 268.27 41.09 o -4 9 0 26.99 20.42 18.98 o -3 9 0 5.87 -2.88 12.97 o -2 9 0 332.17 333.22 39.71 o -1 9 0 2.09 4.89 13.28 o 0 9 0 510.16 504.96 46.22 o 1 9 0 48.83 56.18 18.41 o 2 9 0 470.07 461.62 44.22 o 3 9 0 336.21 334.16 39.27 o 4 9 0 0.63 7.58 14.78 o 5 9 0 642.86 685.10 59.25 o 6 9 0 23.72 35.76 22.49 o -4 10 0 144.21 152.52 35.33 o -3 10 0 145.46 165.92 35.14 o -2 10 0 67.12 61.32 24.30 o -1 10 0 260.79 304.59 41.78 o 0 10 0 5.09 0.44 13.59 o 1 10 0 952.08 869.12 62.38 o 2 10 0 389.97 429.49 44.47 o 3 10 0 362.19 379.94 44.53 o 4 10 0 496.96 509.85 52.93 o 5 10 0 19.93 20.86 20.92 o -3 11 0 59.96 67.14 30.50 o -2 11 0 325.93 346.31 48.60 o -1 11 0 84.92 77.23 27.43 o 1 11 0 3.26 4.70 12.90 o 2 11 0 247.82 218.47 38.52 o 3 11 0 400.58 399.55 49.23 o 4 11 0 77.91 83.87 30.63 o 0 12 0 9.85 26.31 17.48 o 1 12 0 514.20 492.63 54.37 o -3 -11 1 229.96 224.42 40.34 o -2 -11 1 238.74 260.25 41.84 o -1 -11 1 219.84 222.54 38.83 o 0 -11 1 5.26 6.26 12.09 o 2 -11 1 81.69 93.89 32.01 o -5 -10 1 411.32 466.44 54.93 o -4 -10 1 190.92 160.97 36.27 o -3 -10 1 773.64 734.84 61.32 o -2 -10 1 122.68 125.33 29.00 o -1 -10 1 246.46 211.89 34.89 o 0 -10 1 595.70 590.15 52.05 o 1 -10 1 17.49 21.92 19.17 o 2 -10 1 576.67 526.32 52.24 o 3 -10 1 29.35 76.23 27.43 o 4 -10 1 42.49 62.70 27.62 o -6 -9 1 240.94 323.45 49.54 o -5 -9 1 45.22 55.93 23.86 o -4 -9 1 1067.47 1089.91 73.16 o -3 -9 1 59.66 63.83 23.17 o -2 -9 1 366.77 314.05 36.77 o -1 -9 1 428.51 356.89 38.46 o 0 -9 1 541.97 537.35 46.41 o 1 -9 1 1385.07 1339.20 74.60 o 2 -9 1 85.06 70.09 24.24 o 3 -9 1 176.52 210.83 35.45 o 4 -9 1 173.52 203.94 36.39 o -7 -8 1 75.01 97.52 33.07 o -6 -8 1 586.58 655.85 58.50 o -5 -8 1 1452.70 1489.40 83.74 o -4 -8 1 420.58 371.49 42.09 o -3 -8 1 732.04 760.01 56.12 o -2 -8 1 31.14 38.46 16.22 o -1 -8 1 382.78 341.17 35.45 o 0 -8 1 1764.14 1738.81 78.29 o 1 -8 1 130.15 138.67 27.00 o 2 -8 1 763.38 753.31 53.18 o 3 -8 1 0.18 7.39 12.97 o 4 -8 1 85.20 105.78 17.58 o 5 -8 1 49.27 57.79 15.75 o 6 -8 1 49.70 79.67 24.18 o -7 -7 1 538.59 489.99 52.43 o -6 -7 1 538.55 588.46 53.87 o -5 -7 1 215.43 198.55 33.76 o -4 -7 1 1857.18 1805.33 82.80 o -3 -7 1 37.67 29.75 15.22 o -2 -7 1 1798.23 1754.35 75.35 o -1 -7 1 1061.67 1077.70 57.44 o 0 -7 1 947.60 856.66 51.17 o 1 -7 1 387.07 369.23 34.26 o 2 -7 1 216.31 198.22 18.45 o 3 -7 1 625.24 646.73 31.85 o 4 -7 1 47.70 39.29 11.75 o 5 -7 1 508.26 503.40 38.55 o 6 -7 1 59.09 71.59 22.24 o 7 -7 1 149.69 168.05 33.95 o -8 -6 1 253.43 310.42 46.66 o -7 -6 1 165.67 147.38 33.26 o -6 -6 1 735.94 786.76 58.50 o -5 -6 1 875.11 885.10 58.38 o -4 -6 1 1.71 7.83 10.96 o -3 -6 1 1289.50 1225.83 61.38 o -2 -6 1 277.63 234.19 27.62 o -1 -6 1 633.94 614.58 41.21 o 0 -6 1 421.63 443.27 34.57 o 1 -6 1 258.12 247.10 25.93 o 2 -6 1 274.48 339.98 31.00 o 3 -6 1 238.99 203.58 18.30 o 4 -6 1 1997.90 1918.22 53.57 o 5 -6 1 210.41 198.13 21.23 o 6 -6 1 981.20 955.56 63.57 o 7 -6 1 270.80 316.81 38.83 o -8 -5 1 0.62 1.88 17.29 o -7 -5 1 1173.16 1244.81 74.22 o -6 -5 1 94.08 123.27 27.25 o -5 -5 1 127.48 146.94 26.62 o -4 -5 1 2579.10 2406.57 85.31 o -3 -5 1 1147.04 1159.06 56.25 o -2 -5 1 2709.78 2741.04 81.49 o -1 -5 1 135.22 114.18 18.16 o 0 -5 1 1396.46 1544.21 57.06 o 1 -5 1 394.84 337.85 27.31 o 2 -5 1 747.58 795.09 41.40 o 3 -5 1 1897.23 1932.07 47.50 o 4 -5 1 14.09 12.86 7.83 o 5 -5 1 1249.54 1217.37 66.83 o 6 -5 1 33.93 27.12 15.28 o 7 -5 1 134.21 108.86 26.75 o 8 -5 1 312.69 332.22 46.41 o -8 -4 1 1147.21 1229.42 54.40 o -7 -4 1 23.48 26.21 13.39 o -6 -4 1 872.75 992.14 59.32 o -5 -4 1 786.01 766.27 33.73 o -4 -4 1 805.09 782.76 32.15 o -3 -4 1 3289.06 3307.45 61.67 o -2 -4 1 21.02 22.99 9.27 o -1 -4 1 5557.45 6104.48 107.98 o 0 -4 1 199.44 201.43 19.48 o 1 -4 1 9759.46 10032.89 136.29 o 2 -4 1 3932.32 4297.02 87.38 o 3 -4 1 132.67 158.15 10.59 o 4 -4 1 1529.43 1599.33 31.99 o 5 -4 1 63.57 63.45 12.56 o 6 -4 1 170.47 206.65 37.89 o 7 -4 1 324.65 335.66 38.90 o 8 -4 1 230.98 278.73 42.28 o -9 -3 1 210.88 233.38 44.28 o -8 -3 1 8.42 18.22 13.21 o -7 -3 1 2099.16 2058.39 62.99 o -6 -3 1 61.59 67.75 11.59 o -5 -3 1 2213.32 2196.29 43.69 o -4 -3 1 3067.44 3025.78 78.39 o -3 -3 1 1234.22 1233.09 34.46 o -2 -3 1 902.61 791.58 36.70 o -1 -3 1 216.34 217.78 18.41 o 0 -3 1 2503.99 2616.27 58.44 o 1 -3 1 831.13 811.31 31.82 o 2 -3 1 5987.80 6513.30 97.33 o 3 -3 1 4867.73 5011.10 79.50 o 4 -3 1 92.71 108.11 9.29 o 5 -3 1 1958.11 1835.64 189.69 o 6 -3 1 34.41 40.64 11.36 o 7 -3 1 296.13 261.00 37.08 o 8 -3 1 90.41 103.54 26.68 o 9 -3 1 81.86 90.45 27.75 o -9 -2 1 40.99 55.43 28.87 o -8 -2 1 737.57 792.11 43.08 o -7 -2 1 225.18 214.48 23.76 o -6 -2 1 602.63 586.41 24.09 o -5 -2 1 350.56 364.33 17.62 o -4 -2 1 4281.88 4123.89 52.88 o -3 -2 1 3279.09 3218.93 41.92 o -2 -2 1 332.39 290.34 14.24 o -1 -2 1 1909.20 1807.09 45.16 o 0 -2 1 1886.52 2072.16 43.78 o 1 -2 1 28344.97 30742.56 231.25 o 2 -2 1 24.86 20.80 4.52 o 3 -2 1 1167.11 1224.32 22.42 o 4 -2 1 1533.38 1542.73 27.63 o 5 -2 1 501.38 464.49 23.75 o 6 -2 1 1540.34 1473.60 45.62 o 7 -2 1 139.00 135.35 28.25 o 8 -2 1 549.05 528.95 52.80 o 9 -2 1 41.10 56.81 27.75 o -9 -1 1 337.53 396.61 53.62 o -8 -1 1 242.31 240.86 26.97 o -7 -1 1 43.12 66.94 15.92 o -6 -1 1 2.65 5.30 8.34 o -5 -1 1 2351.34 2271.84 40.42 o -4 -1 1 1724.33 1701.08 31.64 o -3 -1 1 1647.90 1603.79 27.46 o -2 -1 1 1048.20 1008.13 25.65 o -1 -1 1 2625.18 2742.04 49.17 o 0 -1 1 3238.51 3596.51 48.23 o 1 -1 1 23.11 29.31 3.43 o 2 -1 1 58.40 75.61 5.12 o 3 -1 1 3389.91 3378.05 35.86 o 4 -1 1 932.13 912.84 20.82 o 5 -1 1 2761.94 2651.08 39.58 o 6 -1 1 105.09 95.75 14.60 o 7 -1 1 1102.91 980.24 63.26 o 8 -1 1 0.56 15.16 17.10 o 9 -1 1 169.69 217.78 42.15 o -9 0 1 340.50 382.64 53.05 o -8 0 1 409.82 434.46 53.15 o -7 0 1 11.67 19.52 11.44 o -6 0 1 2669.33 2649.60 64.32 o -5 0 1 0.03 1.58 4.61 o -4 0 1 1450.75 1399.61 26.64 o -3 0 1 1887.19 1895.41 52.22 o -2 0 1 1351.51 1357.60 27.65 o -1 0 1 1318.04 1443.63 70.15 o 0 0 1 488.05 470.77 13.40 o 1 0 1 5323.15 5746.39 63.32 o 2 0 1 5460.02 5793.87 47.70 o 3 0 1 3918.89 3837.04 45.88 o 4 0 1 1910.34 1799.10 29.37 o 5 0 1 709.55 691.79 20.92 o 6 0 1 1561.51 1520.33 52.33 o 7 0 1 6.68 8.02 13.09 o 8 0 1 195.72 152.64 33.20 o 9 0 1 357.44 406.13 52.61 o -9 1 1 109.79 145.44 38.21 o -8 1 1 88.28 97.99 20.20 o -7 1 1 912.41 853.30 49.26 o -6 1 1 19.36 20.86 10.19 o -5 1 1 802.19 818.20 33.00 o -4 1 1 393.07 396.87 14.16 o -3 1 1 3465.07 3301.40 52.09 o -2 1 1 1762.98 1614.87 30.71 o -1 1 1 1370.28 1357.13 22.41 o 0 1 1 22035.29 19044.55 2158.06 o 1 1 1 758.64 748.43 21.55 o 2 1 1 17150.57 16578.71 749.03 o 3 1 1 554.14 533.96 24.34 o 4 1 1 3714.69 3503.68 69.42 o 5 1 1 3393.35 3306.09 46.46 o 6 1 1 110.48 109.91 11.45 o 7 1 1 618.01 642.68 33.44 o 8 1 1 171.04 198.87 36.20 o 9 1 1 679.05 696.44 62.64 o -9 2 1 84.57 97.08 34.70 o -8 2 1 95.06 85.62 18.29 o -7 2 1 505.34 534.85 33.12 o -6 2 1 1064.54 1065.73 41.88 o -5 2 1 162.38 143.79 16.50 o -4 2 1 1857.52 1734.23 43.59 o -3 2 1 11.14 8.90 5.92 o -2 2 1 8281.48 7923.14 308.45 o -1 2 1 406.54 372.69 9.29 o 0 2 1 946.24 919.42 57.75 o 1 2 1 14260.92 13547.91 762.30 o 2 2 1 1588.82 1550.04 70.76 o 3 2 1 10944.71 10807.54 390.41 o 4 2 1 7247.01 7525.67 162.26 o 5 2 1 2.28 4.89 4.72 o 6 2 1 446.32 463.76 20.45 o 7 2 1 81.80 75.06 15.21 o 8 2 1 813.23 807.74 60.82 o 9 2 1 0.55 -3.95 19.60 o -8 3 1 541.42 561.40 53.18 o -7 3 1 88.37 96.80 18.29 o -6 3 1 1296.11 1280.03 46.63 o -5 3 1 1460.89 1274.01 108.05 o -4 3 1 32.40 39.01 9.54 o -3 3 1 6550.56 6326.28 232.72 o -2 3 1 2956.99 2938.92 221.29 o -1 3 1 372.35 319.52 11.93 o 0 3 1 1194.14 1109.40 34.32 o 1 3 1 8573.63 8828.63 678.02 o 2 3 1 12187.06 12253.56 451.93 o 3 3 1 265.76 240.94 11.34 o 4 3 1 1151.49 1060.05 25.46 o 5 3 1 2024.60 2064.82 39.23 o 6 3 1 871.55 921.01 29.17 o 7 3 1 92.33 107.54 13.91 o 8 3 1 29.41 38.52 22.05 o 9 3 1 608.24 730.76 62.89 o -8 4 1 0.17 17.66 15.22 o -7 4 1 36.09 47.50 13.67 o -6 4 1 28.33 28.94 10.77 o -5 4 1 152.95 129.72 16.39 o -4 4 1 4302.43 4050.98 72.19 o -3 4 1 14.58 19.71 6.75 o -2 4 1 4236.85 4151.46 198.02 o -1 4 1 566.84 536.89 14.83 o 0 4 1 1081.75 1063.71 18.07 o 1 4 1 957.44 988.64 61.04 o 2 4 1 1635.81 1494.91 66.99 o 3 4 1 2220.80 2140.63 92.50 o 4 4 1 778.58 768.48 22.89 o 5 4 1 2359.08 2504.86 44.96 o 6 4 1 190.87 207.43 16.50 o 7 4 1 553.44 569.41 26.14 o 8 4 1 1005.63 1096.55 69.40 o 9 4 1 27.23 34.64 27.68 o -8 5 1 282.63 374.62 45.03 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284.11 46.04 o 2 7 12 0.11 -6.89 18.35 o 3 7 12 359.86 385.21 52.36 o