#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181293 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237169.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_2237169_Fobs loop_ _publ_author_name 'Zhang, Chuan-Yue' 'Wang, Tao' 'Jin, Chuan-Ming' _publ_section_title ; Diaquabis[4-(1H-imidazol-2-yl)pyridine-\kN]bis(nitrato-\kO)cadmium ; _journal_coeditor_code IM2415 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m67 _journal_volume 69 _journal_year 2013 _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 102.278 _cell_angle_gamma 90.000 _cell_length_a 7.2508 _cell_length_b 12.1372 _cell_length_c 12.3509 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file im2415Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.90 _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 4608.90 5067.21 109.16 o 4 0 0 215.18 202.22 9.32 o 6 0 0 689.20 602.24 24.79 o 8 0 0 326.76 329.37 20.44 o 1 1 0 9044.48 9133.24 188.80 o 2 1 0 2476.98 2408.60 11.30 o 3 1 0 4239.02 4283.53 36.07 o 4 1 0 238.48 224.72 4.77 o 5 1 0 773.06 805.31 36.36 o 6 1 0 21.04 21.96 3.49 o 7 1 0 327.44 299.65 12.80 o 8 1 0 11.30 15.41 3.46 o 9 1 0 121.75 102.46 8.34 o 0 2 0 23944.38 20340.98 728.98 o 1 2 0 6314.54 6730.04 130.82 o 2 2 0 1556.55 1391.45 21.94 o 3 2 0 231.01 196.80 6.46 o 4 2 0 2830.92 2907.75 29.07 o 5 2 0 175.92 147.73 5.68 o 6 2 0 670.96 598.49 17.58 o 7 2 0 1.57 3.08 3.46 o 8 2 0 147.30 156.74 9.24 o 9 2 0 2.20 2.60 2.39 o 1 3 0 6202.66 6496.42 141.10 o 2 3 0 519.77 624.99 10.77 o 3 3 0 4111.75 4171.03 75.96 o 4 3 0 68.42 60.82 4.03 o 5 3 0 828.13 770.70 35.91 o 6 3 0 15.31 24.75 3.00 o 7 3 0 326.43 314.43 20.96 o 8 3 0 0.42 2.33 1.99 o 9 3 0 45.54 50.34 5.71 o 0 4 0 1719.63 1827.15 38.85 o 1 4 0 538.19 521.02 16.22 o 2 4 0 8295.55 8687.69 305.85 o 3 4 0 0.01 7.73 1.64 o 4 4 0 1147.49 1133.03 27.65 o 5 4 0 112.90 124.33 7.44 o 6 4 0 336.13 341.78 16.88 o 7 4 0 1.05 6.06 3.08 o 8 4 0 177.14 164.82 9.81 o 9 4 0 5.86 4.96 3.46 o 1 5 0 6144.99 5996.62 102.97 o 2 5 0 91.71 76.28 4.12 o 3 5 0 2998.63 3137.25 128.25 o 4 5 0 32.48 35.91 4.21 o 5 5 0 70.68 58.70 4.39 o 6 5 0 171.03 165.57 14.28 o 7 5 0 481.81 467.55 33.13 o 8 5 0 0.35 1.52 3.23 o 0 6 0 4582.82 4488.93 65.54 o 1 6 0 1.96 4.70 0.64 o 2 6 0 1409.11 1509.33 50.69 o 3 6 0 105.83 107.76 4.99 o 4 6 0 1822.92 1841.32 84.69 o 5 6 0 323.08 313.28 20.81 o 6 6 0 522.66 554.20 21.79 o 7 6 0 12.75 11.54 2.06 o 8 6 0 69.26 66.88 6.24 o 1 7 0 1934.09 1937.64 31.88 o 2 7 0 608.66 534.42 9.83 o 3 7 0 2285.67 2406.83 112.00 o 4 7 0 172.04 169.62 6.72 o 5 7 0 809.13 735.60 26.47 o 6 7 0 29.65 37.32 6.36 o 7 7 0 39.70 47.81 2.99 o 8 7 0 0.13 0.00 2.01 o 0 8 0 3675.36 3923.46 49.47 o 1 8 0 147.93 132.05 3.91 o 2 8 0 1761.14 1665.58 75.30 o 3 8 0 4.33 8.09 1.46 o 4 8 0 447.46 394.35 17.12 o 5 8 0 2.82 5.68 2.08 o 6 8 0 280.37 281.98 20.66 o 7 8 0 5.89 10.12 2.22 o 1 9 0 1448.96 1412.31 23.80 o 2 9 0 25.24 26.78 2.18 o 3 9 0 709.00 737.55 24.70 o 4 9 0 0.04 0.00 1.22 o 5 9 0 753.81 723.07 39.22 o 6 9 0 63.43 66.65 6.14 o 7 9 0 43.85 59.88 6.11 o 0 10 0 434.82 404.93 12.26 o 1 10 0 0.00 1.82 1.91 o 2 10 0 1901.74 1844.74 91.73 o 3 10 0 199.63 175.42 13.90 o 4 10 0 240.99 253.31 12.00 o 5 10 0 6.33 12.19 6.69 o 6 10 0 183.11 184.15 10.02 o 7 10 0 4.96 7.88 6.69 o 1 11 0 614.49 640.74 12.53 o 2 11 0 501.88 412.29 34.56 o 3 11 0 875.10 864.65 55.97 o 4 11 0 24.31 33.09 4.66 o 5 11 0 99.76 111.61 7.44 o 6 11 0 20.75 25.78 3.59 o 0 12 0 409.09 435.39 15.12 o 1 12 0 114.77 109.21 5.74 o 2 12 0 1158.92 1121.64 47.78 o 3 12 0 149.24 139.28 11.27 o 4 12 0 40.04 37.15 4.92 o 5 12 0 3.63 5.25 1.86 o 6 12 0 148.02 153.42 12.32 o 1 13 0 452.25 465.16 16.56 o 2 13 0 24.83 41.60 9.54 o 3 13 0 350.92 327.99 14.41 o 4 13 0 0.36 1.41 3.23 o 5 13 0 71.85 94.81 9.47 o 0 14 0 212.14 227.93 21.26 o 1 14 0 1.76 2.94 2.18 o 2 14 0 308.19 333.95 14.50 o 3 14 0 48.43 55.36 6.69 o 4 14 0 117.56 132.68 12.17 o 1 15 0 304.89 294.94 21.41 o 2 15 0 6.21 4.94 4.13 o 3 15 0 71.13 111.94 10.07 o -9 0 1 94.26 90.01 8.56 o -7 0 1 255.70 239.81 15.63 o -5 0 1 2131.47 2139.71 192.63 o -3 0 1 2753.54 2577.62 19.92 o -1 0 1 9266.76 9785.68 70.32 o 1 0 1 7095.97 7588.58 44.48 o 3 0 1 2308.17 2127.65 19.26 o 5 0 1 1372.28 1345.58 34.56 o 7 0 1 428.55 398.94 21.79 o -9 1 1 0.20 1.54 2.18 o -8 1 1 189.34 187.21 10.29 o -7 1 1 12.38 24.96 8.34 o -6 1 1 488.57 403.59 24.94 o -5 1 1 291.98 291.21 10.35 o -4 1 1 14.23 16.22 5.98 o -3 1 1 4340.68 4511.46 19.22 o -2 1 1 45325.09 45316.85 461.19 o -1 1 1 60.12 47.55 1.65 o 0 1 1 4238.70 4188.91 136.49 o 1 1 1 1475.94 1402.58 36.93 o 2 1 1 240.28 220.27 4.70 o 3 1 1 300.71 344.95 8.31 o 4 1 1 2878.44 2920.39 34.38 o 5 1 1 43.33 39.33 3.82 o 6 1 1 661.16 579.39 17.64 o 7 1 1 12.11 24.85 7.06 o 8 1 1 245.84 240.23 12.06 o -9 2 1 106.21 94.21 15.63 o -8 2 1 57.95 65.06 6.76 o -7 2 1 77.89 74.88 5.42 o -6 2 1 72.57 56.43 3.83 o -5 2 1 1184.97 1206.53 33.73 o -4 2 1 84.34 94.22 2.69 o -3 2 1 5564.54 5959.53 43.69 o -2 2 1 537.77 559.57 6.68 o -1 2 1 12550.14 12382.75 582.63 o 0 2 1 308.50 272.24 9.82 o 1 2 1 4993.36 4856.97 190.98 o 2 2 1 15.02 22.17 4.81 o 3 2 1 1221.32 1175.36 35.95 o 4 2 1 581.12 510.97 18.30 o 5 2 1 1624.92 1643.61 27.89 o 6 2 1 182.92 162.83 8.87 o 7 2 1 336.41 343.96 14.29 o 8 2 1 32.28 40.80 3.98 o -9 3 1 0.01 2.97 2.12 o -8 3 1 73.70 68.73 12.40 o -7 3 1 50.94 41.38 5.37 o -6 3 1 734.86 708.26 18.95 o -5 3 1 81.22 74.34 4.83 o -4 3 1 1123.60 1122.87 12.05 o -3 3 1 425.03 439.87 6.83 o -2 3 1 15801.51 15895.88 816.87 o -1 3 1 1266.85 1394.22 44.26 o 0 3 1 100.10 108.40 2.35 o 1 3 1 1112.38 1194.89 32.12 o 2 3 1 8844.47 8929.24 246.50 o 3 3 1 57.07 55.72 6.24 o 4 3 1 912.96 847.84 23.29 o 5 3 1 2.98 2.06 0.93 o 6 3 1 1027.79 976.86 51.89 o 7 3 1 47.48 39.61 10.14 o 8 3 1 155.76 165.97 13.82 o -9 4 1 46.38 61.31 6.46 o -8 4 1 1.15 0.74 2.18 o -7 4 1 194.68 203.84 25.02 o -6 4 1 224.14 228.30 10.37 o -5 4 1 1061.06 1014.10 37.19 o -4 4 1 57.43 78.44 6.39 o -3 4 1 4582.96 4867.27 25.21 o -2 4 1 163.45 161.56 7.71 o -1 4 1 2336.75 2334.22 63.70 o 0 4 1 2.83 5.54 0.94 o 1 4 1 6488.45 6735.56 154.24 o 2 4 1 372.03 377.26 9.34 o 3 4 1 2608.75 2555.50 98.72 o 4 4 1 2.06 7.00 5.11 o 5 4 1 882.72 821.07 15.42 o 6 4 1 99.44 113.07 7.95 o 7 4 1 380.45 337.21 22.99 o 8 4 1 0.42 0.69 1.84 o -8 5 1 94.17 91.94 6.27 o -7 5 1 11.96 10.51 1.78 o -6 5 1 587.27 677.37 17.74 o -5 5 1 13.82 17.34 2.85 o -4 5 1 1369.90 1414.48 30.20 o -3 5 1 26.26 32.01 1.85 o -2 5 1 3316.57 3752.16 132.34 o -1 5 1 1728.97 1878.65 30.98 o 0 5 1 4120.63 3879.61 40.13 o 1 5 1 376.04 362.52 8.65 o 2 5 1 4187.88 4409.60 115.75 o 3 5 1 735.76 841.83 25.39 o 4 5 1 1048.79 1030.36 19.92 o 5 5 1 122.71 126.92 5.73 o 6 5 1 381.09 395.26 14.71 o 7 5 1 11.90 16.02 8.04 o 8 5 1 166.84 147.45 14.58 o -8 6 1 2.44 8.41 2.70 o -7 6 1 264.29 256.75 13.60 o -6 6 1 17.45 20.93 6.39 o -5 6 1 541.57 487.24 20.45 o -4 6 1 41.97 40.97 3.60 o -3 6 1 701.74 763.47 32.29 o -2 6 1 77.30 67.43 3.17 o -1 6 1 5404.96 5262.66 71.62 o 0 6 1 13.20 16.72 1.18 o 1 6 1 11232.20 11251.13 126.85 o 2 6 1 339.26 330.64 12.69 o 3 6 1 351.73 333.14 23.12 o 4 6 1 4.94 7.05 1.28 o 5 6 1 155.95 144.31 7.75 o 6 6 1 0.05 0.00 1.07 o 7 6 1 529.99 507.19 26.07 o 8 6 1 2.02 0.00 2.10 o -8 7 1 118.60 104.12 7.33 o -7 7 1 31.05 47.58 4.69 o -6 7 1 160.44 183.14 7.63 o -5 7 1 27.41 25.56 3.26 o -4 7 1 1423.59 1386.50 84.46 o -3 7 1 174.94 174.34 12.56 o -2 7 1 2691.88 2809.99 74.63 o -1 7 1 138.47 124.11 3.83 o 0 7 1 3018.89 2976.00 29.32 o 1 7 1 0.30 1.26 0.84 o 2 7 1 627.63 617.20 21.36 o 3 7 1 0.60 3.38 1.75 o 4 7 1 1898.84 1869.02 65.64 o 5 7 1 13.92 13.39 2.06 o 6 7 1 261.77 272.55 8.56 o 7 7 1 8.04 15.71 5.43 o 8 7 1 88.09 81.14 14.58 o -7 8 1 101.06 116.41 7.22 o -6 8 1 4.89 1.06 2.25 o -5 8 1 1335.69 1253.57 59.95 o -4 8 1 29.22 37.93 3.29 o -3 8 1 607.30 601.47 29.33 o -2 8 1 125.00 123.83 5.27 o -1 8 1 1351.84 1316.33 16.29 o 0 8 1 14.13 15.56 1.66 o 1 8 1 2285.81 2367.19 29.12 o 2 8 1 69.85 77.93 3.97 o 3 8 1 1113.43 1122.07 58.63 o 4 8 1 82.78 87.90 6.30 o 5 8 1 666.34 639.39 29.71 o 6 8 1 39.90 45.50 2.84 o 7 8 1 101.02 103.20 6.07 o -7 9 1 0.09 0.00 1.91 o -6 9 1 94.58 90.84 8.26 o -5 9 1 36.92 30.81 4.36 o -4 9 1 1028.62 1006.37 59.95 o -3 9 1 676.26 667.93 36.51 o -2 9 1 925.37 904.30 94.06 o -1 9 1 1024.98 956.27 14.97 o 0 9 1 2713.30 2602.73 50.24 o 1 9 1 18.78 28.21 2.16 o 2 9 1 584.86 539.27 12.21 o 3 9 1 0.03 0.56 0.86 o 4 9 1 735.30 763.90 23.98 o 5 9 1 0.15 4.35 1.23 o 6 9 1 278.94 276.26 12.63 o 7 9 1 22.10 37.27 4.57 o -7 10 1 143.30 142.52 8.61 o -6 10 1 1.59 6.55 5.48 o -5 10 1 111.91 117.08 7.75 o -4 10 1 66.76 64.67 6.25 o -3 10 1 1101.57 1087.71 37.26 o -2 10 1 216.35 183.45 8.21 o -1 10 1 1171.07 1135.58 25.11 o 0 10 1 437.27 418.87 8.29 o 1 10 1 1084.54 1095.78 15.86 o 2 10 1 25.57 42.00 4.12 o 3 10 1 684.74 656.92 30.14 o 4 10 1 62.88 58.52 9.09 o 5 10 1 187.82 213.69 18.26 o 6 10 1 9.94 9.93 2.37 o 7 10 1 128.62 132.35 8.17 o -6 11 1 103.45 90.92 6.64 o -5 11 1 44.68 54.51 6.90 o -4 11 1 453.19 453.05 16.98 o -3 11 1 94.03 83.81 6.59 o -2 11 1 219.22 219.54 10.72 o -1 11 1 68.67 87.75 4.21 o 0 11 1 2714.82 2820.17 42.07 o 1 11 1 65.91 57.17 4.25 o 2 11 1 344.49 332.10 14.58 o 3 11 1 40.39 55.46 7.74 o 4 11 1 152.82 168.86 9.88 o 5 11 1 1.61 3.17 1.69 o 6 11 1 219.84 221.11 11.58 o -5 12 1 167.05 160.34 9.45 o -4 12 1 183.83 178.34 10.14 o -3 12 1 864.17 830.01 34.11 o -2 12 1 2.12 2.35 1.43 o -1 12 1 207.75 225.05 8.59 o 0 12 1 133.01 127.59 5.38 o 1 12 1 464.09 546.98 17.41 o 2 12 1 65.93 67.76 5.50 o 3 12 1 451.14 441.14 16.66 o 4 12 1 37.29 41.56 5.42 o 5 12 1 195.05 179.54 10.14 o -5 13 1 69.89 65.11 5.89 o -4 13 1 368.56 351.30 19.68 o -3 13 1 5.06 7.41 2.70 o -2 13 1 309.25 350.81 23.44 o -1 13 1 185.69 238.00 24.34 o 0 13 1 414.27 430.28 11.69 o 1 13 1 465.00 492.87 17.31 o 2 13 1 330.24 361.60 16.38 o 3 13 1 6.99 5.92 1.95 o 4 13 1 205.92 224.37 12.00 o 5 13 1 2.24 9.77 3.16 o -4 14 1 40.57 30.89 14.80 o -3 14 1 166.92 177.20 16.75 o -2 14 1 0.68 0.00 1.58 o -1 14 1 495.40 512.72 24.49 o 0 14 1 3.18 4.36 1.19 o 1 14 1 326.98 326.90 14.05 o 2 14 1 4.70 13.94 3.46 o 3 14 1 97.89 106.84 7.57 o 4 14 1 0.35 8.26 3.31 o -3 15 1 0.04 0.00 3.01 o -2 15 1 234.73 291.31 17.36 o -1 15 1 4.64 12.86 4.06 o 0 15 1 208.66 224.34 9.28 o 1 15 1 3.87 2.79 1.73 o 2 15 1 72.91 74.46 6.10 o 3 15 1 0.17 8.26 3.16 o -8 0 2 228.46 221.48 15.93 o -6 0 2 11.17 8.41 2.70 o -4 0 2 11856.51 12181.34 88.65 o -2 0 2 356.35 489.40 11.57 o 0 0 2 22798.03 22817.89 130.67 o 2 0 2 3503.15 4029.73 125.62 o 4 0 2 1217.61 1161.20 27.35 o 6 0 2 857.78 756.11 29.00 o 8 0 2 86.21 119.01 11.27 o -9 1 2 53.87 53.04 3.88 o -8 1 2 51.61 62.55 4.96 o -7 1 2 403.39 349.52 13.65 o -6 1 2 352.02 294.53 23.77 o -5 1 2 764.64 793.72 10.56 o -4 1 2 546.42 455.66 7.01 o -3 1 2 9586.22 10033.48 120.56 o -2 1 2 638.58 628.72 17.20 o -1 1 2 4082.10 4071.12 188.93 o 0 1 2 225.46 239.81 6.05 o 1 1 2 2125.86 2190.22 18.26 o 2 1 2 290.19 310.91 14.10 o 3 1 2 3455.15 3563.30 77.33 o 4 1 2 315.10 299.59 10.69 o 5 1 2 1796.27 1847.78 29.48 o 6 1 2 20.96 21.49 3.40 o 7 1 2 319.22 303.14 13.39 o 8 1 2 3.06 8.19 1.86 o -9 2 2 0.28 2.41 7.96 o -8 2 2 150.41 157.88 9.26 o -7 2 2 1.77 0.88 1.44 o -6 2 2 185.59 169.64 8.00 o -5 2 2 28.21 23.85 1.63 o -4 2 2 9197.24 9868.49 153.07 o -3 2 2 98.76 80.27 2.98 o -2 2 2 2243.20 2265.66 23.61 o -1 2 2 369.42 364.75 9.71 o 0 2 2 344.37 306.33 7.63 o 1 2 2 24.03 34.82 1.98 o 2 2 2 6490.35 6377.91 100.62 o 3 2 2 513.91 540.19 9.63 o 4 2 2 3122.59 3222.12 46.02 o 5 2 2 0.04 3.90 0.91 o 6 2 2 972.47 938.80 37.11 o 7 2 2 0.81 1.32 1.43 o 8 2 2 35.08 49.41 4.14 o -9 3 2 11.60 14.40 2.63 o -8 3 2 2.03 3.60 1.69 o -7 3 2 156.58 167.68 22.31 o -6 3 2 56.64 39.24 3.75 o -5 3 2 2503.43 2531.58 64.24 o -4 3 2 1209.82 1224.43 15.47 o -3 3 2 2507.73 2662.16 18.73 o -2 3 2 42.24 64.24 2.13 o -1 3 2 8143.89 8093.28 246.56 o 0 3 2 1521.87 1640.19 33.86 o 1 3 2 1520.60 1589.40 17.53 o 2 3 2 1.37 1.91 0.54 o 3 3 2 3307.83 3288.11 115.56 o 4 3 2 44.34 66.41 5.63 o 5 3 2 1502.42 1540.59 39.50 o 6 3 2 0.45 3.10 1.50 o 7 3 2 357.06 330.08 14.29 o 8 3 2 11.28 23.30 7.14 o -9 4 2 10.49 9.62 3.46 o -8 4 2 139.34 131.52 15.33 o -7 4 2 15.84 23.67 3.46 o -6 4 2 282.13 317.51 11.53 o -5 4 2 92.91 110.51 6.05 o -4 4 2 1430.25 1511.80 37.04 o -3 4 2 297.39 264.63 10.97 o -2 4 2 10656.72 10772.75 345.75 o -1 4 2 134.70 112.65 5.00 o 0 4 2 3354.32 3414.02 73.37 o 1 4 2 536.30 630.95 15.37 o 2 4 2 2124.12 2186.45 29.23 o 3 4 2 237.45 273.61 12.51 o 4 4 2 1191.30 1145.55 28.47 o 5 4 2 26.05 39.37 6.45 o 6 4 2 784.66 792.17 22.74 o 7 4 2 19.84 18.05 2.76 o 8 4 2 130.15 140.41 8.23 o -8 5 2 2.17 8.84 2.55 o -7 5 2 522.33 548.52 16.68 o -6 5 2 178.07 187.77 8.71 o -5 5 2 457.94 471.81 13.42 o -4 5 2 197.19 202.53 11.65 o -3 5 2 866.75 862.81 24.75 o -2 5 2 53.73 49.77 3.80 o -1 5 2 9724.94 9913.44 171.28 o 0 5 2 354.35 385.25 8.59 o 1 5 2 5105.72 4746.67 110.28 o 2 5 2 49.36 67.19 3.34 o 3 5 2 1199.78 1197.32 53.42 o 4 5 2 94.12 93.57 4.71 o 5 5 2 532.73 485.15 12.24 o 6 5 2 130.37 134.95 6.29 o 7 5 2 407.29 398.99 18.93 o 8 5 2 0.45 0.00 2.07 o -8 6 2 48.78 39.27 4.93 o -7 6 2 0.44 3.61 4.73 o -6 6 2 596.58 586.27 38.54 o -5 6 2 36.58 42.79 3.57 o -4 6 2 2373.61 2408.30 149.76 o -3 6 2 5.14 6.01 0.75 o -2 6 2 946.74 1057.24 26.69 o -1 6 2 798.35 825.86 12.98 o 0 6 2 2510.08 2442.76 41.46 o 1 6 2 2132.90 2420.62 62.61 o 2 6 2 2493.68 2425.40 60.77 o 3 6 2 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