#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:27:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181169 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/48/2224847.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_2224847_Fobs loop_ _publ_author_name 'Zhong, Kai-Long' _publ_section_title ; Bis(2,2'-bipyridyl-\k^2^N,N')(sulfato-\k^2^O,O')zinc(II) ethane-1,2-diol solvate ; _journal_coeditor_code BQ2188 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m131 _journal_volume 66 _journal_year 2010 _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 122.140 _cell_angle_gamma 90.000 _cell_length_a 17.0170 _cell_length_b 11.8900 _cell_length_c 12.8310 _exptl_crystal_F_000 1103.77 _reflns_d_resolution_high 0.7693 _cod_data_source_file bq2188Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.56 _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 4 0 0 33447.68 18826.93 124.05 o 6 0 0 861.06 657.60 27.40 o 8 0 0 10708.92 11179.74 116.81 o 10 0 0 3036.13 2866.82 67.09 o 12 0 0 20146.27 23404.11 432.96 o 14 0 0 34.12 33.65 17.79 o 16 0 0 640.07 732.26 70.25 o 18 0 0 3451.60 3591.47 130.01 o 5 1 0 176.59 106.24 15.94 o 7 1 0 343.81 308.63 29.25 o 9 1 0 333.87 267.61 22.22 o 11 1 0 1484.89 1432.93 37.99 o 13 1 0 447.50 410.94 26.69 o 15 1 0 4050.53 4068.67 138.19 o 17 1 0 375.52 393.88 36.89 o 0 2 0 30843.09 15014.21 68.77 o 2 2 0 109.03 118.32 23.58 o 4 2 0 808.86 803.62 15.77 o 6 2 0 627.35 524.39 16.96 o 8 2 0 3885.86 3710.03 46.23 o 10 2 0 5580.95 5639.87 91.93 o 12 2 0 3301.04 3264.92 59.42 o 14 2 0 133.38 128.21 19.71 o 16 2 0 57.13 54.40 22.47 o 18 2 0 210.79 196.13 28.70 o 1 3 0 733.70 847.42 21.68 o 3 3 0 20.25 -2.47 39.26 o 5 3 0 27.13 19.65 6.56 o 7 3 0 1831.50 1800.76 35.10 o 9 3 0 1957.01 1997.78 37.97 o 11 3 0 808.09 795.10 29.19 o 13 3 0 1233.96 1186.59 38.30 o 15 3 0 1010.67 1022.43 38.41 o 17 3 0 32.38 29.79 52.33 o 0 4 0 237.42 306.36 40.37 o 2 4 0 353.25 354.81 10.79 o 4 4 0 5748.27 5865.33 73.31 o 6 4 0 1419.81 1242.05 18.75 o 8 4 0 2523.12 2354.19 35.04 o 10 4 0 353.88 330.26 20.99 o 12 4 0 21.55 21.08 11.83 o 14 4 0 119.08 117.24 19.83 o 16 4 0 241.31 261.62 46.98 o 18 4 0 313.80 322.89 56.99 o 1 5 0 5513.25 5302.67 36.82 o 3 5 0 6653.33 6662.83 40.78 o 5 5 0 6845.88 6735.58 91.58 o 7 5 0 9250.58 9602.43 76.70 o 9 5 0 5437.99 5777.01 81.75 o 11 5 0 1815.77 1804.11 41.80 o 13 5 0 1275.19 1243.58 38.35 o 15 5 0 779.53 818.18 42.94 o 17 5 0 393.62 428.80 63.88 o 0 6 0 4502.36 4634.73 58.39 o 2 6 0 7736.15 8635.08 181.26 o 4 6 0 24.53 74.29 27.46 o 6 6 0 4159.39 4215.41 100.64 o 8 6 0 1129.73 1096.12 56.91 o 10 6 0 4851.25 4434.81 396.18 o 12 6 0 1024.90 1030.62 39.67 o 14 6 0 107.78 120.01 53.86 o 16 6 0 3.65 6.23 38.00 o 1 7 0 1135.15 1081.32 24.16 o 3 7 0 4742.04 4999.05 37.38 o 5 7 0 122.69 73.39 27.27 o 7 7 0 851.48 843.83 48.52 o 9 7 0 1639.26 1679.19 104.32 o 11 7 0 1496.70 1406.47 96.89 o 13 7 0 57.58 60.51 40.63 o 15 7 0 1072.83 1099.98 88.64 o 0 8 0 19589.54 22888.30 289.50 o 2 8 0 4839.48 4863.02 99.33 o 4 8 0 3720.84 3621.58 67.37 o 6 8 0 5823.81 5915.07 168.85 o 8 8 0 4161.37 4379.17 167.35 o 10 8 0 1879.57 1925.58 115.44 o 12 8 0 2836.74 2958.25 141.17 o 14 8 0 140.97 117.09 56.36 o 1 9 0 12.28 13.19 12.14 o 3 9 0 146.25 140.57 14.47 o 5 9 0 559.37 548.64 38.97 o 7 9 0 652.02 595.10 74.07 o 9 9 0 0.35 0.87 62.87 o 11 9 0 15.79 25.07 44.35 o 13 9 0 0.67 7.18 37.92 o 15 9 0 29.24 36.46 52.57 o 0 10 0 2054.38 2053.66 106.85 o 2 10 0 1690.13 1650.32 38.17 o 4 10 0 772.15 762.26 33.71 o 6 10 0 241.72 321.90 55.60 o 8 10 0 644.88 649.29 73.25 o 10 10 0 446.68 495.86 66.37 o 12 10 0 490.11 513.58 69.68 o 14 10 0 94.34 124.68 47.22 o 1 11 0 229.49 223.31 18.73 o 3 11 0 141.44 124.73 13.82 o 5 11 0 80.37 63.69 35.64 o 7 11 0 128.90 152.30 61.96 o 9 11 0 6.14 29.28 38.96 o 11 11 0 322.54 277.68 58.31 o 13 11 0 307.81 288.17 129.39 o 0 12 0 739.18 803.21 39.20 o 2 12 0 1796.73 1865.92 48.80 o 4 12 0 847.33 823.23 68.05 o 6 12 0 74.27 97.50 44.17 o 8 12 0 580.24 606.20 70.62 o 10 12 0 790.14 731.91 75.37 o 1 13 0 3960.90 4234.47 176.95 o 3 13 0 2004.30 2060.93 90.26 o 5 13 0 2738.95 2749.08 116.79 o 7 13 0 1952.72 1986.61 105.83 o 0 14 0 1475.31 1511.84 64.33 o 2 14 0 851.10 900.52 64.21 o 4 14 0 1959.48 1987.05 93.71 o 6 14 0 147.69 142.29 49.57 o -19 1 1 525.03 552.20 42.58 o -17 1 1 1668.41 1706.29 63.42 o -15 1 1 443.82 414.80 29.22 o -13 1 1 4241.01 4370.28 72.09 o -11 1 1 6821.65 7049.21 110.79 o -9 1 1 8307.34 8700.77 65.63 o -7 1 1 4741.33 4779.54 66.98 o -5 1 1 4165.58 4447.64 70.39 o -3 1 1 1968.92 1918.76 33.52 o 3 1 1 8993.54 10403.28 88.34 o 5 1 1 156.35 151.85 14.15 o 7 1 1 1795.33 1672.89 33.57 o 9 1 1 5531.66 5910.35 75.39 o 11 1 1 4534.02 4753.47 75.04 o 13 1 1 797.72 799.41 31.42 o 15 1 1 118.46 99.66 29.94 o 17 1 1 1224.82 1176.33 55.68 o -18 2 1 248.01 263.67 33.00 o -16 2 1 292.94 273.50 26.53 o -14 2 1 1521.37 1438.26 42.51 o -12 2 1 355.99 323.45 21.77 o -10 2 1 2257.48 2136.79 43.29 o -8 2 1 5218.72 5693.98 90.24 o -6 2 1 11099.99 12293.90 182.83 o -4 2 1 5379.48 6132.51 53.09 o -2 2 1 920.90 869.30 14.93 o 0 2 1 4069.30 4002.48 22.92 o 4 2 1 1811.08 1617.78 24.38 o 6 2 1 3432.71 3233.29 49.70 o 8 2 1 1679.89 1723.16 32.88 o 10 2 1 492.90 502.62 27.00 o 12 2 1 105.19 82.98 18.49 o 14 2 1 2160.53 2128.39 55.40 o 16 2 1 433.25 381.10 49.08 o -17 3 1 1337.44 1300.78 54.98 o -15 3 1 293.48 289.59 24.57 o -13 3 1 2067.65 2011.66 52.43 o -11 3 1 7576.54 7541.64 94.02 o -9 3 1 523.82 494.93 22.19 o -7 3 1 2178.18 2001.69 47.36 o -5 3 1 22.31 13.04 11.42 o -3 3 1 7692.12 7944.38 37.94 o -1 3 1 3055.83 3142.71 231.80 o 3 3 1 904.86 1005.99 11.04 o 5 3 1 8775.16 9642.95 101.73 o 7 3 1 268.36 216.44 17.65 o 9 3 1 5471.09 5743.64 93.39 o 11 3 1 491.85 492.29 26.86 o 13 3 1 3252.19 3357.53 75.59 o 15 3 1 3.27 11.58 19.18 o 17 3 1 615.34 682.38 78.61 o -18 4 1 2439.40 2483.10 121.14 o -16 4 1 2476.95 2646.20 71.79 o -14 4 1 5538.81 5811.54 136.92 o -12 4 1 964.72 858.59 27.95 o -10 4 1 19026.76 21260.49 285.56 o -8 4 1 12891.61 13952.56 286.55 o -6 4 1 11153.00 11773.41 137.87 o -4 4 1 1435.31 1083.71 19.52 o -2 4 1 8648.32 8917.65 73.68 o 0 4 1 5335.47 5073.76 57.31 o 2 4 1 71055.38 45288.24 234.32 o 4 4 1 22456.19 27555.54 182.89 o 6 4 1 7004.51 6748.80 119.14 o 8 4 1 9225.17 9957.16 89.65 o 10 4 1 7094.85 7481.51 109.65 o 12 4 1 7271.39 7583.44 103.98 o 14 4 1 4347.98 4528.92 85.99 o 16 4 1 1098.83 1107.23 96.86 o -17 5 1 271.09 277.19 71.68 o -15 5 1 410.74 386.71 31.11 o -13 5 1 1576.22 1549.39 40.72 o -11 5 1 5265.46 5366.50 69.39 o -9 5 1 691.55 593.89 23.11 o -7 5 1 2224.18 2268.33 25.58 o -5 5 1 1232.13 1080.22 20.15 o -3 5 1 239.41 155.49 11.69 o -1 5 1 26.48 16.27 6.41 o 1 5 1 3439.68 3332.24 30.42 o 3 5 1 22.95 12.67 22.97 o 5 5 1 1373.88 1326.64 47.57 o 7 5 1 4497.61 4587.90 108.67 o 9 5 1 3239.77 3160.86 100.04 o 11 5 1 947.23 971.32 37.11 o 13 5 1 460.52 467.85 24.71 o 15 5 1 93.89 59.37 30.56 o -16 6 1 253.94 274.19 58.85 o -14 6 1 93.67 111.93 31.83 o -12 6 1 9.47 13.43 12.16 o -10 6 1 106.88 120.24 12.02 o -8 6 1 203.01 199.52 11.50 o -6 6 1 335.62 289.41 8.50 o -4 6 1 3201.69 3158.10 35.73 o -2 6 1 6965.21 7821.64 124.45 o 0 6 1 5769.35 6126.56 44.53 o 2 6 1 9418.75 11065.35 49.24 o 4 6 1 65.27 39.65 31.83 o 6 6 1 44.41 54.93 17.96 o 8 6 1 21.67 13.50 21.05 o 10 6 1 263.80 265.46 15.15 o 12 6 1 28.55 33.59 9.08 o 14 6 1 1019.92 1023.67 88.32 o 16 6 1 70.98 64.24 41.39 o -17 7 1 8.98 8.97 32.65 o -15 7 1 8.67 18.37 42.05 o -13 7 1 50.26 51.61 9.35 o -11 7 1 745.83 686.26 71.47 o -9 7 1 86.63 83.51 38.26 o -7 7 1 33.70 31.32 19.00 o -5 7 1 453.12 429.90 12.88 o -3 7 1 1216.99 1056.11 22.39 o -1 7 1 11274.64 12549.53 66.71 o 1 7 1 4679.33 4804.70 114.51 o 3 7 1 18.65 26.22 36.45 o 5 7 1 1514.61 1451.02 60.72 o 7 7 1 180.45 191.99 48.55 o 9 7 1 197.46 175.99 45.70 o 11 7 1 98.73 109.61 52.90 o 13 7 1 53.10 43.65 41.58 o 15 7 1 43.67 30.11 41.86 o -16 8 1 134.67 139.07 54.02 o -14 8 1 977.63 989.63 80.42 o -12 8 1 846.53 915.48 83.90 o -10 8 1 1940.35 1973.86 100.32 o -8 8 1 1655.53 1622.78 72.32 o -6 8 1 1945.33 1959.41 72.28 o -4 8 1 534.40 503.71 27.37 o -2 8 1 3516.78 3809.90 49.01 o 0 8 1 73.95 63.37 12.76 o 2 8 1 797.40 790.42 21.65 o 4 8 1 1310.97 1264.15 59.07 o 6 8 1 4007.06 4098.11 96.53 o 8 8 1 2934.44 2909.28 125.44 o 10 8 1 2951.40 3017.05 154.45 o 12 8 1 43.45 37.10 38.88 o 14 8 1 48.97 40.43 31.03 o -15 9 1 977.91 923.46 88.28 o -13 9 1 3529.07 3769.78 150.46 o -11 9 1 3998.50 4217.68 169.99 o -9 9 1 7634.94 8315.92 201.56 o -7 9 1 2943.41 2949.97 86.44 o -5 9 1 3364.49 3313.42 42.90 o -3 9 1 1451.37 1365.05 32.05 o -1 9 1 5951.51 6381.32 80.42 o 1 9 1 1916.05 1883.76 36.59 o 3 9 1 3608.36 3665.20 52.17 o 5 9 1 3005.74 3085.37 85.73 o 7 9 1 5053.40 5162.89 168.92 o 9 9 1 4041.39 4250.55 182.01 o 11 9 1 3562.34 3547.79 148.47 o 13 9 1 1131.58 1043.59 90.85 o -14 10 1 188.02 161.37 57.68 o -12 10 1 894.14 842.98 82.86 o -10 10 1 807.52 811.06 82.93 o -8 10 1 26.66 22.26 22.65 o -6 10 1 2390.11 2347.07 71.42 o -4 10 1 2063.63 2143.37 46.28 o -2 10 1 261.22 221.59 19.13 o 0 10 1 2394.66 2376.53 41.65 o 2 10 1 4912.01 5045.89 60.86 o 4 10 1 1147.32 1094.09 50.74 o 6 10 1 2925.23 2837.74 134.07 o 8 10 1 1403.99 1344.59 93.45 o 10 10 1 111.09 141.25 53.06 o 12 10 1 679.00 619.78 75.18 o -13 11 1 3.94 6.59 38.00 o -11 11 1 337.63 329.11 57.08 o -9 11 1 728.64 722.82 78.71 o -7 11 1 150.49 187.40 48.63 o -5 11 1 923.90 899.24 20.61 o -3 11 1 316.10 286.61 19.53 o -1 11 1 432.47 422.84 25.09 o 1 11 1 503.58 540.50 29.45 o 3 11 1 207.64 217.47 22.26 o 5 11 1 20.77 41.38 54.15 o 7 11 1 964.30 945.85 80.71 o 9 11 1 428.09 498.69 68.75 o 11 11 1 115.42 105.69 49.69 o -12 12 1 119.04 97.63 51.95 o -10 12 1 184.68 213.10 52.00 o -8 12 1 185.82 203.46 46.57 o -6 12 1 2766.18 2910.17 113.98 o -4 12 1 1067.69 1125.06 25.92 o -2 12 1 1477.38 1530.14 37.46 o 0 12 1 385.50 395.44 21.88 o 2 12 1 745.21 792.85 23.82 o 4 12 1 900.38 845.08 66.75 o 6 12 1 2900.75 2790.14 116.94 o 8 12 1 371.55 428.12 67.54 o 10 12 1 371.90 426.46 69.52 o -9 13 1 0.82 7.06 31.46 o -7 13 1 0.70 24.36 36.69 o -5 13 1 25.28 27.97 54.07 o -3 13 1 201.55 178.46 18.74 o -1 13 1 821.93 768.20 37.07 o 1 13 1 507.94 464.91 27.54 o 3 13 1 204.99 203.95 45.38 o 5 13 1 0.64 16.18 34.83 o 7 13 1 10.93 24.75 52.32 o 9 13 1 14.90 5.47 37.53 o -8 14 1 430.13 430.59 67.90 o -6 14 1 1145.17 1114.28 76.59 o -4 14 1 275.98 270.20 46.90 o -2 14 1 716.13 688.62 51.48 o 0 14 1 411.47 426.87 44.38 o 2 14 1 117.57 151.13 52.07 o 4 14 1 560.31 591.90 64.80 o 6 14 1 798.87 733.90 79.94 o 1 15 1 36.69 24.40 31.62 o -18 0 2 2216.11 2325.68 101.72 o -16 0 2 3917.97 4049.95 166.26 o -14 0 2 1297.54 1372.37 58.41 o -12 0 2 5540.25 5794.58 114.92 o -10 0 2 3963.50 3673.00 80.10 o -8 0 2 5404.83 4796.82 66.26 o -6 0 2 16356.98 17793.91 111.70 o 0 0 2 58581.37 33734.50 337.92 o 4 0 2 17311.49 19590.12 120.40 o 6 0 2 9505.59 9598.57 126.93 o 8 0 2 3684.13 3437.74 113.89 o 10 0 2 9160.02 9494.65 199.14 o 12 0 2 2314.01 2381.38 75.89 o 14 0 2 4735.87 4811.48 140.44 o 16 0 2 2823.07 2887.91 114.28 o -19 1 2 478.77 437.10 38.53 o -17 1 2 1424.11 1374.81 58.47 o -15 1 2 798.75 761.80 39.02 o -13 1 2 1624.68 1546.97 41.62 o -11 1 2 2131.54 1901.57 40.14 o -9 1 2 11641.39 12785.00 86.68 o -7 1 2 7189.09 6940.88 54.51 o -5 1 2 9473.93 9759.64 206.24 o -3 1 2 2973.53 3198.92 29.34 o -1 1 2 12951.01 11051.57 139.22 o 1 1 2 16334.44 14848.68 583.68 o 3 1 2 3142.33 3057.27 53.13 o 5 1 2 157.96 188.38 15.71 o 7 1 2 595.08 637.90 25.31 o 9 1 2 340.14 323.32 36.54 o 11 1 2 1589.50 1541.34 43.23 o 13 1 2 4570.14 4633.56 105.56 o 15 1 2 753.65 760.31 60.77 o 17 1 2 738.20 709.68 48.75 o -18 2 2 259.02 252.55 33.67 o -16 2 2 508.06 504.45 29.48 o -14 2 2 12.14 10.00 13.69 o -12 2 2 3705.04 3626.42 60.04 o -10 2 2 129.36 174.14 19.85 o -8 2 2 3812.44 3958.14 43.96 o -6 2 2 1443.54 1591.75 24.54 o -4 2 2 66.01 43.52 8.81 o -2 2 2 9383.34 11236.53 88.86 o 0 2 2 17006.55 14637.72 124.91 o 2 2 2 2461.02 2488.14 28.11 o 4 2 2 10855.46 12279.96 61.88 o 6 2 2 2695.50 2606.65 36.23 o 8 2 2 2769.36 2577.60 45.41 o 10 2 2 895.86 869.82 31.14 o 12 2 2 649.83 640.98 33.43 o 14 2 2 106.18 89.96 18.44 o 16 2 2 21.58 26.47 20.93 o -19 3 2 569.53 545.63 44.10 o -17 3 2 1142.54 1149.45 52.09 o -15 3 2 1963.15 1927.04 55.00 o -13 3 2 273.76 267.84 20.00 o -11 3 2 5418.97 5282.75 87.58 o -9 3 2 9648.95 10593.83 125.43 o -7 3 2 1223.11 993.73 32.92 o -5 3 2 195.08 226.30 13.25 o -3 3 2 49.90 46.88 10.65 o -1 3 2 6002.42 6416.67 52.27 o 5 3 2 807.07 984.89 22.45 o 7 3 2 14.57 29.18 16.54 o 9 3 2 461.37 473.91 29.44 o 11 3 2 768.50 763.58 33.81 o 13 3 2 1185.87 1191.61 41.29 o 15 3 2 287.38 294.12 34.35 o -18 4 2 4.01 8.31 21.18 o -16 4 2 116.33 97.60 16.52 o -14 4 2 478.71 397.69 27.98 o -12 4 2 2611.57 2544.80 52.48 o -10 4 2 744.58 701.86 25.64 o -8 4 2 6857.34 7569.03 53.43 o -6 4 2 2699.46 2739.30 31.27 o -4 4 2 2362.46 2269.07 26.99 o -2 4 2 43.95 16.34 11.41 o 0 4 2 6946.89 7355.71 84.84 o 2 4 2 679.70 796.71 18.55 o 4 4 2 379.24 335.99 12.50 o 6 4 2 545.89 449.95 17.63 o 8 4 2 613.04 606.78 24.91 o 10 4 2 1118.30 1190.21 39.35 o 12 4 2 853.52 851.98 39.14 o 14 4 2 42.30 46.32 19.59 o 16 4 2 2.43 -2.86 34.00 o -17 5 2 1124.75 1243.32 100.27 o -15 5 2 1574.23 1548.14 42.06 o -13 5 2 169.19 132.92 18.23 o -11 5 2 4499.30 4544.59 65.67 o -9 5 2 19529.85 21923.06 369.24 o -7 5 2 14252.72 16165.69 147.56 o -5 5 2 17242.19 20119.20 187.10 o -3 5 2 8829.57 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