#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180974 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205430.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_2205430_Fobs loop_ _publ_author_name 'Sang, Ruili' 'Xu, Li' _publ_section_title ; Aquabis(2,2'-biimidazole)copper(II) dinitrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m793 _journal_page_last m795 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.551 _cell_angle_gamma 90.000 _cell_length_a 19.6113 _cell_length_b 6.8168 _cell_length_c 14.2923 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file bv6015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' biimCu in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.57 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 29285.70 24194.80 428.70 o 4 0 0 1490.02 1380.71 26.25 o 6 0 0 30852.38 28520.26 507.09 o 8 0 0 25725.01 24790.42 516.20 o 10 0 0 11564.97 12495.53 225.79 o 12 0 0 9916.82 10523.19 313.01 o 14 0 0 2430.47 2506.64 70.98 o 16 0 0 12.33 -7.15 7.15 o 18 0 0 2654.03 2736.47 83.29 o 20 0 0 346.59 331.71 22.33 o 1 1 0 11810.65 12847.39 695.05 o 3 1 0 12276.85 12431.73 156.69 o 5 1 0 6022.42 5831.27 74.72 o 7 1 0 1004.00 1045.78 17.69 o 9 1 0 1650.91 1497.27 30.99 o 11 1 0 11869.78 12139.49 159.56 o 13 1 0 172.01 104.57 7.22 o 15 1 0 153.11 165.02 21.18 o 17 1 0 174.16 198.61 16.92 o 19 1 0 1386.64 1391.58 43.14 o 21 1 0 225.80 257.46 17.43 o 0 2 0 41835.83 42070.86 1055.91 o 2 2 0 42316.87 42734.07 758.47 o 4 2 0 7.61 6.14 1.60 o 6 2 0 1953.36 1938.91 45.09 o 8 2 0 1130.16 1253.11 35.92 o 10 2 0 1172.01 1171.67 18.27 o 12 2 0 984.02 1082.04 25.61 o 14 2 0 7.40 1.74 9.73 o 16 2 0 70.06 71.41 16.80 o 18 2 0 196.11 168.80 11.40 o 20 2 0 160.67 235.70 41.90 o 1 3 0 16960.11 18857.77 628.63 o 3 3 0 4450.72 4429.05 82.43 o 5 3 0 6343.94 6720.56 123.60 o 7 3 0 238.96 232.06 7.32 o 9 3 0 6172.47 5942.30 99.62 o 11 3 0 3423.87 3222.13 64.17 o 13 3 0 868.49 849.36 18.66 o 15 3 0 348.41 239.89 27.77 o 17 3 0 188.03 139.46 16.46 o 19 3 0 1014.31 996.07 22.94 o 0 4 0 2938.11 3004.99 82.92 o 2 4 0 38.84 50.74 8.57 o 4 4 0 29.90 29.20 4.23 o 6 4 0 4110.58 4061.52 62.99 o 8 4 0 1055.26 1032.47 36.90 o 10 4 0 994.01 927.15 31.70 o 12 4 0 949.79 962.69 25.35 o 14 4 0 316.24 292.37 13.56 o 16 4 0 408.49 383.49 22.19 o 18 4 0 1200.87 1177.66 44.77 o 1 5 0 34.05 41.93 5.48 o 3 5 0 293.71 245.28 23.34 o 5 5 0 558.38 573.05 49.53 o 7 5 0 40.19 23.29 9.29 o 9 5 0 1020.31 950.10 36.15 o 11 5 0 175.25 130.84 14.08 o 15 5 0 1110.67 998.39 42.49 o 0 6 0 263.28 199.35 12.70 o 2 6 0 7.53 -10.52 17.82 o 4 6 0 1.37 -1.70 11.07 o 6 6 0 41.62 59.24 10.61 o 8 6 0 4.57 -9.83 9.83 o 10 6 0 0.09 15.26 11.23 o 12 6 0 22.75 64.45 16.67 o 14 6 0 11.46 85.62 17.57 o 1 7 0 134.47 109.92 14.20 o 3 7 0 58.45 116.79 13.97 o 5 7 0 11.40 38.55 9.94 o 7 7 0 106.06 120.37 14.67 o 9 7 0 349.92 289.16 21.34 o 0 8 0 295.56 298.93 18.05 o 2 8 0 196.77 251.83 18.13 o -21 1 1 53.31 27.04 12.90 o -19 1 1 467.43 459.13 38.21 o -17 1 1 21.35 50.25 8.21 o -15 1 1 639.26 546.96 31.74 o -13 1 1 328.45 268.48 19.36 o -11 1 1 5137.63 5086.48 71.61 o -9 1 1 283.57 407.42 7.54 o -7 1 1 230.51 217.55 4.46 o -5 1 1 27305.46 26352.71 331.07 o -3 1 1 4392.61 4594.25 67.50 o -1 1 1 2821.72 2732.35 49.74 o 1 1 1 31321.52 28929.62 418.70 o 3 1 1 20.71 36.97 7.55 o 5 1 1 268.85 364.05 10.05 o 7 1 1 830.70 734.60 16.86 o 9 1 1 9359.29 9557.65 123.11 o 11 1 1 4148.03 4401.21 59.32 o 13 1 1 146.11 149.53 5.52 o 15 1 1 146.59 120.93 6.70 o 17 1 1 81.98 112.15 9.12 o 19 1 1 1468.78 1497.57 52.43 o -20 2 1 196.43 186.30 26.71 o -18 2 1 2232.39 2260.98 40.75 o -16 2 1 39.94 42.76 19.77 o -14 2 1 594.26 575.87 31.98 o -12 2 1 1692.62 1664.64 32.01 o -10 2 1 8383.84 8529.57 110.19 o -8 2 1 10135.61 9631.63 123.29 o -6 2 1 7070.69 6645.09 89.78 o -4 2 1 1587.79 2013.22 49.65 o -2 2 1 8440.10 9221.26 165.99 o 0 2 1 111269.66 104049.69 1842.73 o 2 2 1 256.17 302.49 10.26 o 4 2 1 1155.79 1041.38 17.51 o 6 2 1 9277.68 8812.79 197.60 o 8 2 1 1808.18 1626.37 23.68 o 10 2 1 1860.32 1861.02 28.35 o 12 2 1 4022.95 4423.88 60.05 o 14 2 1 593.95 597.59 24.07 o 16 2 1 170.69 195.51 15.07 o 18 2 1 1140.87 1163.45 54.38 o 20 2 1 541.66 546.59 54.40 o -19 3 1 978.07 920.21 39.50 o -17 3 1 1471.11 1310.79 79.00 o -15 3 1 742.28 719.15 17.34 o -13 3 1 1007.56 1010.12 21.03 o -11 3 1 6647.11 6397.26 111.00 o -9 3 1 4733.64 4922.59 87.86 o -7 3 1 1315.55 1285.92 27.75 o -5 3 1 2467.68 2436.35 47.45 o -3 3 1 1390.34 1428.40 38.48 o -1 3 1 132.06 92.74 5.55 o 1 3 1 8977.80 8853.61 160.85 o 3 3 1 5485.19 5081.87 88.38 o 5 3 1 5171.58 5241.45 79.09 o 7 3 1 45.01 71.43 9.36 o 9 3 1 1026.56 915.17 28.14 o 11 3 1 1609.75 1664.62 44.68 o 13 3 1 1160.80 1111.73 26.89 o 15 3 1 1005.46 921.83 22.12 o 17 3 1 213.49 179.17 41.22 o 19 3 1 525.76 485.93 18.15 o -18 4 1 200.07 158.94 18.39 o -16 4 1 82.78 90.67 14.87 o -14 4 1 926.32 854.88 73.77 o -12 4 1 13.35 22.78 6.11 o -10 4 1 245.07 224.45 9.56 o -8 4 1 5.38 0.55 4.62 o -6 4 1 525.33 565.40 27.98 o -4 4 1 88.20 93.15 5.06 o -2 4 1 103.93 77.33 8.36 o 0 4 1 129.08 123.76 10.36 o 2 4 1 1814.12 1879.20 38.81 o 4 4 1 784.26 714.40 18.52 o 6 4 1 0.20 9.83 10.98 o 8 4 1 225.26 225.48 6.94 o 10 4 1 210.12 174.18 9.25 o 12 4 1 0.21 -8.42 8.42 o 14 4 1 30.96 -9.57 9.57 o 16 4 1 550.17 485.98 25.03 o 18 4 1 0.19 -12.47 12.47 o -17 5 1 356.47 380.19 27.76 o -15 5 1 88.72 137.82 16.50 o -13 5 1 268.55 227.19 18.64 o -11 5 1 1689.72 1621.26 54.14 o -9 5 1 3689.77 3725.85 107.13 o -7 5 1 569.88 517.14 20.81 o -5 5 1 979.73 949.50 46.87 o -3 5 1 9.57 18.29 4.90 o -1 5 1 1884.63 1926.80 40.59 o 1 5 1 3847.26 3693.22 72.02 o 3 5 1 2043.88 2014.49 42.44 o 5 5 1 20.71 55.19 19.78 o 7 5 1 179.02 163.08 13.23 o 9 5 1 441.09 463.31 24.61 o 11 5 1 313.79 316.14 20.53 o 13 5 1 706.02 706.78 33.82 o 15 5 1 153.64 106.35 15.29 o -14 6 1 871.09 830.78 38.91 o -6 6 1 952.69 832.35 31.99 o -4 6 1 568.26 557.95 48.16 o -2 6 1 686.03 697.25 18.83 o 0 6 1 1432.01 1540.26 35.06 o 2 6 1 377.84 404.40 15.26 o 4 6 1 661.63 679.63 19.28 o 6 6 1 974.49 872.92 34.18 o 8 6 1 458.22 471.87 24.61 o 10 6 1 2015.86 2145.81 71.12 o 12 6 1 456.77 544.09 31.06 o -11 7 1 47.18 73.23 16.53 o -9 7 1 113.37 130.00 16.02 o -7 7 1 34.63 126.11 14.98 o -5 7 1 518.87 470.24 23.59 o -3 7 1 552.90 510.89 22.75 o -1 7 1 227.67 204.82 54.76 o 1 7 1 1.58 11.06 29.93 o 3 7 1 186.79 234.06 16.16 o 5 7 1 343.52 326.10 20.13 o 7 7 1 322.53 341.20 22.64 o 9 7 1 784.69 807.38 38.07 o -2 8 1 14.23 21.76 13.15 o 0 8 1 42.72 95.51 15.46 o 2 8 1 54.00 113.92 17.94 o -22 0 2 105.28 179.86 17.18 o -18 0 2 4616.77 4402.61 123.92 o -16 0 2 1227.44 1262.44 42.83 o -14 0 2 312.47 256.22 11.68 o -12 0 2 829.45 783.35 100.00 o -10 0 2 30277.23 30194.97 538.12 o -8 0 2 13817.29 12791.61 229.39 o -6 0 2 11305.12 10965.66 329.40 o -4 0 2 1968.04 2286.31 47.63 o -2 0 2 5665.77 6906.14 174.57 o 0 0 2 5379.07 5323.60 135.54 o 2 0 2 238.49 321.91 10.98 o 4 0 2 11796.45 10666.08 191.48 o 6 0 2 7090.06 6292.48 115.17 o 8 0 2 225.19 133.92 6.20 o 10 0 2 1739.26 1687.95 35.65 o 12 0 2 4132.01 4346.28 131.93 o 14 0 2 1760.53 1810.57 40.10 o 16 0 2 1927.77 1866.33 60.06 o 18 0 2 1326.17 1357.86 49.55 o 20 0 2 1538.56 1593.95 57.27 o -21 1 2 283.03 268.44 15.02 o -19 1 2 856.09 841.84 23.42 o -17 1 2 2230.73 2126.57 46.44 o -15 1 2 7.34 -3.28 3.28 o -13 1 2 4386.55 4322.77 67.81 o -11 1 2 5524.81 5475.19 85.63 o -9 1 2 3244.41 3233.43 58.37 o -7 1 2 1756.53 1719.21 34.89 o -5 1 2 26982.06 25936.96 504.96 o -3 1 2 11.55 26.06 1.94 o -1 1 2 1048.08 1038.58 24.49 o 1 1 2 46279.55 41883.25 606.15 o 3 1 2 190.63 143.34 4.23 o 5 1 2 4732.79 4755.04 61.98 o 7 1 2 9.13 33.85 8.10 o 9 1 2 7399.92 7441.99 96.97 o 11 1 2 1713.72 1748.29 26.16 o 13 1 2 2470.39 2497.75 41.91 o 15 1 2 321.53 342.57 13.66 o 17 1 2 354.02 370.55 12.49 o 19 1 2 1064.74 1122.81 43.81 o -20 2 2 52.28 44.10 21.33 o -18 2 2 76.48 40.98 14.56 o -16 2 2 11.86 26.00 12.73 o -14 2 2 1034.57 1000.07 20.25 o -12 2 2 9.27 0.38 7.61 o -10 2 2 287.19 342.54 18.29 o -8 2 2 116.86 162.92 42.42 o -6 2 2 950.73 958.05 14.53 o -4 2 2 4849.95 5123.24 93.95 o -2 2 2 19153.88 20228.67 360.79 o 0 2 2 9360.02 9035.89 132.22 o 2 2 2 78.38 112.80 6.52 o 4 2 2 129.33 157.04 4.45 o 6 2 2 48.49 41.36 4.00 o 8 2 2 1024.73 1079.24 19.53 o 10 2 2 688.27 716.12 22.84 o 12 2 2 16.71 19.89 4.29 o 14 2 2 403.27 375.56 21.53 o 16 2 2 53.75 73.11 30.48 o 18 2 2 359.00 367.15 27.71 o -19 3 2 1222.29 1117.91 58.23 o -17 3 2 1071.96 1036.06 22.88 o -15 3 2 1136.51 1086.13 29.62 o -13 3 2 556.01 528.88 18.77 o -11 3 2 6397.51 6284.08 96.52 o -9 3 2 3730.93 3831.32 60.21 o -7 3 2 4389.52 4719.44 148.21 o -5 3 2 10661.01 11162.23 213.45 o -3 3 2 59.42 35.94 7.24 o -1 3 2 4242.46 4409.77 82.28 o 1 3 2 18100.20 18145.76 468.24 o 3 3 2 3517.38 3369.90 87.09 o 5 3 2 390.03 470.81 10.10 o 7 3 2 4144.96 4260.79 104.77 o 9 3 2 2063.21 2091.99 39.66 o 11 3 2 1863.04 1876.15 40.36 o 13 3 2 2305.57 2333.88 49.64 o 15 3 2 1188.30 1179.31 29.53 o 17 3 2 252.21 261.20 18.98 o -18 4 2 1354.31 1273.04 27.46 o -16 4 2 453.46 420.71 13.58 o -14 4 2 2031.17 2024.47 47.76 o -12 4 2 2082.79 1989.81 45.86 o -10 4 2 4041.49 4035.69 91.65 o -8 4 2 8149.89 8346.08 155.10 o -6 4 2 1084.22 1069.88 30.03 o -4 4 2 2576.56 2664.78 115.13 o -2 4 2 8806.86 8404.46 154.23 o 0 4 2 26689.50 26965.72 524.44 o 2 4 2 2462.15 2434.60 57.41 o 4 4 2 3041.55 2916.89 58.18 o 6 4 2 1770.27 1846.07 39.57 o 8 4 2 1811.33 1757.94 38.15 o 10 4 2 6568.65 6811.73 185.04 o 12 4 2 1457.07 1358.67 47.58 o 14 4 2 849.88 769.70 32.18 o 16 4 2 65.85 61.32 15.37 o -17 5 2 10.92 59.92 14.36 o -15 5 2 9.97 18.33 11.46 o -13 5 2 191.28 248.98 18.72 o -11 5 2 991.53 911.76 24.04 o -9 5 2 47.28 -5.39 5.39 o -7 5 2 4.73 -6.73 7.07 o -5 5 2 812.56 860.79 32.60 o -3 5 2 264.31 282.19 10.68 o -1 5 2 906.43 900.73 30.28 o 1 5 2 368.26 329.57 24.44 o 3 5 2 667.22 646.80 25.13 o 5 5 2 1053.39 1151.08 35.42 o 7 5 2 145.63 186.77 21.67 o 9 5 2 393.68 377.40 22.81 o 11 5 2 460.78 407.64 24.97 o 13 5 2 30.46 1.30 10.92 o 15 5 2 95.45 -11.91 11.91 o -14 6 2 12.37 79.12 15.29 o -12 6 2 238.64 235.05 18.86 o -10 6 2 889.18 755.99 31.76 o -8 6 2 12.25 11.04 9.91 o -6 6 2 178.31 144.19 12.02 o -4 6 2 586.19 542.04 55.23 o -2 6 2 40.91 11.13 12.39 o 0 6 2 293.07 237.23 40.74 o 2 6 2 1923.39 1833.15 40.82 o 4 6 2 25.42 36.67 12.53 o 6 6 2 105.08 102.32 14.78 o 8 6 2 151.02 149.99 16.98 o 10 6 2 39.57 6.90 13.21 o 12 6 2 497.99 403.22 26.41 o -11 7 2 237.49 184.08 17.85 o -7 7 2 61.80 91.56 13.29 o -5 7 2 35.72 7.88 10.39 o -3 7 2 214.84 137.43 12.75 o -1 7 2 450.20 427.58 35.91 o 1 7 2 612.78 561.71 17.71 o 3 7 2 197.74 166.35 16.64 o 5 7 2 83.47 97.34 14.95 o 7 7 2 175.15 209.90 18.36 o 9 7 2 265.46 273.26 23.45 o -2 8 2 175.46 147.37 17.12 o 0 8 2 102.93 24.58 12.50 o -21 1 3 134.37 172.26 13.75 o -19 1 3 1949.52 2059.91 46.31 o -17 1 3 4658.59 4406.41 194.25 o -15 1 3 2247.62 2190.94 45.81 o -13 1 3 2371.51 2342.17 38.84 o -11 1 3 6213.78 6757.83 87.70 o -9 1 3 13470.68 14059.83 178.42 o -7 1 3 4333.54 4266.63 90.10 o -5 1 3 1911.31 1649.24 25.46 o -3 1 3 15028.19 15107.73 219.68 o -1 1 3 128.04 119.50 4.65 o 1 1 3 15611.08 14441.74 706.41 o 3 1 3 530.87 489.88 11.40 o 5 1 3 112.92 256.13 6.41 o 7 1 3 56.49 172.99 5.44 o 9 1 3 369.15 321.74 8.54 o 11 1 3 1030.79 1053.85 17.71 o 13 1 3 4918.29 5056.64 71.04 o 15 1 3 2118.80 2015.92 47.20 o 17 1 3 229.07 193.65 20.48 o 19 1 3 332.38 293.88 39.19 o -22 2 3 301.62 333.94 25.71 o -20 2 3 1282.43 1301.55 46.85 o -18 2 3 2979.34 3079.68 65.11 o -16 2 3 2154.77 2110.71 37.37 o -14 2 3 1090.62 1020.43 20.39 o -12 2 3 1225.41 1108.29 20.87 o -10 2 3 13155.16 13042.24 193.02 o -8 2 3 11432.73 10981.96 162.51 o -6 2 3 651.92 571.37 20.88 o -4 2 3 2208.12 2018.03 31.12 o -2 2 3 1799.17 1580.61 31.16 o 0 2 3 2629.64 2668.26 50.84 o 2 2 3 3598.37 3293.56 55.59 o 4 2 3 3711.04 3611.52 55.44 o 6 2 3 311.61 225.55 6.10 o 8 2 3 1199.27 1158.69 34.81 o 10 2 3 6184.02 6057.48 92.79 o 12 2 3 813.46 901.08 51.97 o 14 2 3 2523.71 2574.39 54.76 o 16 2 3 587.95 644.90 20.52 o 18 2 3 238.65 294.00 15.02 o -21 3 3 28.55 -55.14 55.14 o -19 3 3 759.70 789.41 48.70 o -17 3 3 4.97 21.69 12.96 o -15 3 3 446.36 385.55 18.47 o -13 3 3 2626.19 2519.19 42.70 o -11 3 3 822.88 699.11 14.93 o -9 3 3 7.94 15.11 7.02 o -7 3 3 877.55 835.10 28.09 o -5 3 3 14828.56 14588.14 262.21 o -3 3 3 853.26 881.00 19.55 o -1 3 3 10038.04 10628.44 192.95 o 1 3 3 4705.84 4835.15 89.01 o 3 3 3 1507.69 1435.47 24.03 o 5 3 3 5012.24 5285.92 80.53 o 7 3 3 999.78 1031.20 19.10 o 9 3 3 4110.94 4391.70 74.75 o 11 3 3 1969.91 2217.55 59.97 o 13 3 3 7.78 14.28 9.91 o 15 3 3 297.90 310.56 20.08 o 17 3 3 346.13 432.06 26.21 o -18 4 3 257.60 241.82 15.49 o -16 4 3 111.90 95.57 7.84 o -14 4 3 36.07 26.92 9.27 o -12 4 3 0.69 13.92 6.50 o -10 4 3 273.22 275.80 12.24 o -8 4 3 311.99 297.15 39.19 o -6 4 3 168.76 232.63 16.12 o -4 4 3 372.17 388.33 19.40 o -2 4 3 10269.06 10273.23 187.55 o 0 4 3 3270.53 3491.87 234.70 o 2 4 3 331.24 343.96 17.71 o 4 4 3 210.01 187.38 8.65 o 6 4 3 2416.16 2650.98 54.37 o 8 4 3 1.62 -6.56 11.33 o 10 4 3 94.96 77.82 12.47 o 12 4 3 261.87 225.62 16.19 o 14 4 3 91.90 38.35 12.45 o 16 4 3 13.91 56.03 14.98 o -17 5 3 140.46 124.39 17.71 o -15 5 3 116.47 146.17 43.52 o -13 5 3 9.34 43.82 8.31 o -11 5 3 886.95 795.12 21.40 o -9 5 3 969.14 905.29 38.24 o -7 5 3 493.81 470.15 21.68 o -5 5 3 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