#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:10:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181149 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/28/2222829.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_2222829_Fobs loop_ _publ_author_name 'Zhong, Kai-Long' 'Ni, Chao' 'Wang, Jian-Mei' _publ_section_title ; Bis(1,10-phenanthroline-\k^2^N,N')(sulfato-\k^2^O,O')nickel(II) ethane-1,2-diol solvate ; _journal_coeditor_code PK2166 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m911 _journal_volume 65 _journal_year 2009 _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 118.991 _cell_angle_gamma 90.000 _cell_length_a 18.4551 _cell_length_b 11.8839 _cell_length_c 12.7526 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file pk2166Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' phenNi in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.20 _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 21141.78 21817.47 480.07 o 6 0 0 49.31 64.95 31.88 o 8 0 0 89.19 49.36 16.16 o 10 0 0 4819.20 4996.05 82.44 o 12 0 0 3516.22 3636.91 79.91 o 14 0 0 16018.17 17407.76 192.62 o 16 0 0 136.57 189.01 28.04 o 18 0 0 2285.61 2190.59 122.63 o 20 0 0 1406.56 1376.14 124.20 o 3 1 0 22324.76 23791.21 220.89 o 5 1 0 4053.21 3934.75 28.60 o 7 1 0 144.39 112.56 9.19 o 9 1 0 188.90 176.22 13.67 o 11 1 0 133.08 153.34 15.69 o 13 1 0 187.70 181.34 21.53 o 15 1 0 3743.65 3735.63 66.13 o 17 1 0 1287.93 1199.21 46.36 o 19 1 0 859.27 866.31 43.39 o 21 1 0 176.96 182.57 36.88 o 0 2 0 41728.65 35147.55 549.24 o 2 2 0 15.45 35.57 4.95 o 4 2 0 8527.28 8525.74 54.95 o 6 2 0 76.34 71.52 7.37 o 8 2 0 393.25 381.39 17.44 o 10 2 0 3850.11 4042.25 46.62 o 12 2 0 1362.03 1490.32 33.63 o 14 2 0 1845.68 1998.08 41.83 o 16 2 0 75.05 61.53 19.62 o 18 2 0 537.29 443.52 39.18 o 20 2 0 63.15 72.32 26.16 o 1 3 0 1442.35 1774.99 14.27 o 3 3 0 2300.25 2308.00 18.69 o 5 3 0 3514.38 3437.40 39.25 o 7 3 0 1335.41 1241.32 25.11 o 9 3 0 1737.00 1593.40 32.37 o 11 3 0 86.77 71.48 12.79 o 13 3 0 56.99 31.64 14.74 o 15 3 0 984.35 951.53 32.96 o 17 3 0 357.13 383.62 38.06 o 19 3 0 86.86 84.23 31.83 o 21 3 0 66.07 80.86 29.95 o 0 4 0 3093.62 3799.08 46.56 o 2 4 0 2827.09 2457.52 21.26 o 4 4 0 126.63 64.88 7.64 o 6 4 0 4269.02 4141.00 49.91 o 8 4 0 1673.35 1287.14 28.76 o 10 4 0 1972.49 1852.48 49.63 o 12 4 0 1749.78 1672.83 35.29 o 14 4 0 825.16 808.32 29.80 o 16 4 0 1493.98 1456.67 56.92 o 18 4 0 0.84 12.57 26.89 o 20 4 0 590.44 625.00 48.59 o 1 5 0 4241.27 4340.30 42.27 o 3 5 0 10974.00 11453.95 107.39 o 5 5 0 8695.65 8618.71 85.29 o 7 5 0 10380.31 10035.70 52.58 o 9 5 0 6515.23 6567.67 45.28 o 11 5 0 5095.88 5098.06 63.99 o 13 5 0 3934.12 3839.13 57.61 o 15 5 0 1823.60 1696.49 58.48 o 17 5 0 3104.45 3628.11 134.13 o 19 5 0 29.83 23.42 31.43 o 0 6 0 389.73 408.26 14.33 o 2 6 0 6683.85 7237.60 46.77 o 4 6 0 1225.37 1587.32 25.18 o 6 6 0 23.21 7.48 5.69 o 8 6 0 2286.46 1995.19 30.06 o 10 6 0 2215.88 2105.59 40.07 o 12 6 0 2872.04 2992.86 67.54 o 14 6 0 704.99 691.90 40.25 o 16 6 0 252.28 218.23 31.72 o 18 6 0 15.34 7.21 28.01 o 1 7 0 2064.84 2339.96 26.36 o 3 7 0 6149.44 6720.67 83.00 o 5 7 0 22.71 53.85 7.61 o 7 7 0 169.62 128.70 8.51 o 9 7 0 13.83 17.66 29.72 o 11 7 0 1059.99 1067.62 55.89 o 13 7 0 38.26 23.91 28.31 o 15 7 0 375.02 436.77 53.87 o 17 7 0 416.10 422.41 57.58 o 19 7 0 44.85 17.32 42.46 o 0 8 0 10576.08 10611.96 101.48 o 2 8 0 6078.52 5870.57 59.75 o 4 8 0 11.07 9.51 5.53 o 6 8 0 76.06 85.36 39.17 o 8 8 0 290.96 344.95 52.89 o 10 8 0 131.69 114.61 42.27 o 12 8 0 1492.52 1639.61 98.91 o 14 8 0 713.88 682.53 59.42 o 16 8 0 259.77 288.53 46.17 o 18 8 0 126.93 112.55 43.10 o 1 9 0 160.92 128.99 14.66 o 3 9 0 281.82 251.61 12.27 o 5 9 0 14.34 7.36 10.51 o 7 9 0 14.37 27.65 20.65 o 9 9 0 216.99 242.55 49.31 o 11 9 0 714.24 666.95 71.94 o 13 9 0 22.10 31.61 36.12 o 15 9 0 14.67 42.48 38.43 o 17 9 0 17.25 10.89 38.25 o 0 10 0 4334.67 4547.51 79.14 o 2 10 0 1365.51 1419.87 50.99 o 4 10 0 1542.92 1626.37 53.79 o 6 10 0 1205.48 1324.60 79.76 o 8 10 0 925.18 951.81 50.31 o 10 10 0 1046.52 1031.14 54.38 o 12 10 0 511.78 545.33 54.52 o 14 10 0 468.31 478.63 60.69 o 16 10 0 13.82 62.72 43.26 o 1 11 0 52.10 62.99 12.46 o 3 11 0 60.80 26.79 22.86 o 5 11 0 82.44 79.15 23.77 o 7 11 0 384.70 363.87 34.41 o 9 11 0 225.04 150.34 38.56 o 11 11 0 26.74 32.77 28.30 o 13 11 0 13.13 31.63 30.03 o 15 11 0 93.29 39.73 48.19 o 2 12 0 820.05 764.03 33.25 o 4 12 0 1102.84 1023.66 49.37 o 6 12 0 168.35 145.64 27.01 o 8 12 0 415.43 427.93 68.34 o 10 12 0 828.25 783.15 87.33 o 12 12 0 255.44 258.51 62.84 o 14 12 0 376.19 346.51 60.48 o 3 13 0 744.67 810.02 88.23 o 5 13 0 625.75 685.04 80.65 o 7 13 0 1743.06 1722.71 116.07 o 9 13 0 213.24 247.35 70.54 o 11 13 0 218.44 211.80 61.79 o 2 14 0 57.36 101.73 56.22 o 4 14 0 11.89 30.51 56.53 o 6 14 0 124.86 66.33 62.73 o 8 14 0 1.08 -25.30 52.53 o 10 14 0 2.66 4.32 56.44 o 3 15 0 28.06 10.38 58.43 o 5 15 0 37.07 58.63 59.82 o -21 1 1 383.68 398.84 36.35 o -19 1 1 392.88 360.65 32.85 o -17 1 1 714.56 761.77 115.31 o -15 1 1 4008.23 4140.19 97.18 o -13 1 1 8365.60 8587.71 102.14 o -11 1 1 3786.22 3549.09 44.95 o -9 1 1 4301.64 4122.18 78.67 o -7 1 1 4432.54 4207.50 39.80 o -5 1 1 4513.71 4315.00 73.14 o -3 1 1 2093.67 2603.98 43.29 o 1 1 1 6055.99 6680.82 26.25 o 3 1 1 385.24 386.45 9.79 o 5 1 1 115.33 137.23 9.63 o 7 1 1 3892.93 3811.42 44.94 o 9 1 1 2471.20 2407.79 37.20 o 11 1 1 3848.33 3738.82 51.02 o 13 1 1 2665.90 2687.48 60.29 o 15 1 1 1295.93 1249.99 38.03 o 17 1 1 845.25 720.93 31.18 o 19 1 1 271.92 309.77 34.00 o -22 2 1 15.25 24.01 27.75 o -20 2 1 97.53 98.75 28.26 o -18 2 1 56.06 21.64 25.13 o -16 2 1 1585.47 1689.35 55.85 o -14 2 1 744.70 666.83 36.82 o -12 2 1 4316.13 4511.89 70.54 o -10 2 1 892.65 976.98 26.37 o -8 2 1 1672.62 1931.30 29.07 o -6 2 1 2853.09 3472.61 36.53 o -4 2 1 30.11 9.88 4.76 o -2 2 1 553.74 744.02 19.63 o 0 2 1 38.70 34.98 5.03 o 2 2 1 97533.56 88346.20 1143.00 o 4 2 1 997.87 785.40 14.52 o 6 2 1 223.63 344.27 11.94 o 8 2 1 4.80 33.45 12.00 o 10 2 1 145.27 167.43 14.91 o 12 2 1 1359.40 1407.87 33.88 o 14 2 1 1212.55 1276.61 36.34 o 16 2 1 1488.82 1572.65 43.45 o 18 2 1 52.25 93.60 21.57 o 20 2 1 46.52 37.88 31.82 o -21 3 1 239.94 200.74 36.34 o -19 3 1 310.79 288.13 36.16 o -17 3 1 124.69 153.19 29.30 o -15 3 1 506.33 537.33 35.90 o -13 3 1 4769.04 4951.49 79.40 o -11 3 1 768.12 729.74 32.36 o -9 3 1 4356.61 4514.06 99.04 o -7 3 1 232.34 220.01 12.46 o -5 3 1 5635.30 5815.55 268.95 o -3 3 1 5071.43 5182.40 37.74 o -1 3 1 661.87 649.24 8.03 o 1 3 1 134837.23 113949.91 1924.42 o 3 3 1 1211.45 1416.74 28.90 o 5 3 1 24715.84 25248.39 168.46 o 7 3 1 2713.72 2593.33 37.32 o 9 3 1 2059.58 2022.48 38.35 o 11 3 1 965.42 926.16 27.48 o 13 3 1 327.13 331.50 21.68 o 15 3 1 1389.11 1439.49 40.05 o 17 3 1 143.97 131.10 22.13 o 19 3 1 791.96 900.46 54.24 o -20 4 1 264.42 200.77 37.63 o -18 4 1 906.30 934.14 50.15 o -16 4 1 1608.73 1651.12 56.90 o -14 4 1 2623.81 2624.34 63.21 o -12 4 1 5521.30 5652.85 89.07 o -10 4 1 11603.90 12426.42 121.87 o -8 4 1 5996.82 5746.19 102.03 o -6 4 1 3196.19 2843.46 48.85 o -4 4 1 34.66 18.03 9.58 o -2 4 1 2141.47 2225.38 24.39 o 0 4 1 3862.56 3857.29 26.26 o 2 4 1 67767.65 64887.61 555.19 o 4 4 1 35887.46 36821.57 355.87 o 6 4 1 1681.64 1292.85 19.88 o 8 4 1 3214.48 3203.96 44.06 o 10 4 1 2706.98 2785.42 42.08 o 12 4 1 2601.86 2784.51 48.29 o 14 4 1 832.33 890.94 31.65 o 16 4 1 3577.88 3775.15 76.19 o 18 4 1 323.68 337.68 36.70 o 20 4 1 121.97 130.09 34.97 o -21 5 1 103.31 134.01 36.05 o -19 5 1 36.81 70.82 29.42 o -17 5 1 107.20 87.17 29.30 o -15 5 1 166.03 105.26 26.48 o -13 5 1 1174.32 1111.85 44.14 o -11 5 1 2946.79 3060.52 62.57 o -9 5 1 43.22 34.11 6.02 o -7 5 1 3051.80 3280.88 65.89 o -5 5 1 0.81 9.02 10.87 o -3 5 1 524.42 395.93 11.92 o -1 5 1 11.42 12.13 4.97 o 1 5 1 28.32 59.41 5.05 o 3 5 1 2610.90 2609.69 59.04 o 5 5 1 706.33 553.84 12.17 o 7 5 1 4920.66 5031.87 102.10 o 9 5 1 1761.30 1770.39 40.98 o 11 5 1 199.34 208.35 15.69 o 13 5 1 25.77 29.29 15.48 o 15 5 1 43.38 67.95 23.33 o 17 5 1 330.37 290.70 38.89 o 19 5 1 162.33 128.99 32.53 o -20 6 1 8.60 21.17 32.15 o -18 6 1 481.43 476.80 43.63 o -16 6 1 67.38 105.44 28.58 o -14 6 1 192.79 238.00 29.16 o -12 6 1 77.65 116.98 24.63 o -10 6 1 349.53 359.62 27.63 o -8 6 1 54.32 43.57 31.97 o -6 6 1 18.60 31.14 12.71 o -4 6 1 4299.28 4130.81 40.95 o -2 6 1 3078.94 2826.99 32.93 o 0 6 1 7856.60 7467.87 45.33 o 2 6 1 5642.68 5349.06 67.98 o 4 6 1 3033.41 2956.51 51.83 o 6 6 1 549.45 642.29 13.95 o 8 6 1 120.06 114.85 9.73 o 10 6 1 192.56 194.10 13.73 o 12 6 1 200.46 181.76 19.38 o 14 6 1 316.53 304.29 29.24 o 16 6 1 765.41 708.76 70.17 o 18 6 1 196.09 184.37 34.42 o -19 7 1 1.33 -17.90 34.09 o -17 7 1 2.11 15.70 27.19 o -15 7 1 11.70 5.77 26.00 o -13 7 1 232.24 226.33 36.06 o -11 7 1 167.18 166.88 31.35 o -9 7 1 604.96 464.15 52.73 o -7 7 1 7.95 57.61 33.71 o -5 7 1 167.11 180.13 8.13 o -3 7 1 2046.40 2410.91 48.73 o -1 7 1 2464.42 2836.34 37.82 o 1 7 1 5835.50 6401.79 40.73 o 3 7 1 6.64 7.29 7.83 o 5 7 1 70.07 64.52 12.63 o 7 7 1 66.77 56.31 12.16 o 9 7 1 56.07 45.23 10.78 o 11 7 1 10.44 -1.64 23.52 o 13 7 1 38.86 32.91 30.72 o 15 7 1 32.62 21.65 39.97 o 17 7 1 6.50 2.72 34.08 o -18 8 1 136.61 105.17 38.03 o -16 8 1 918.64 1123.14 93.46 o -14 8 1 319.06 309.02 43.71 o -12 8 1 3313.34 3373.62 95.24 o -10 8 1 3217.01 3453.11 124.42 o -8 8 1 2897.08 3248.56 115.83 o -6 8 1 2231.66 2403.51 62.64 o -4 8 1 3748.58 3726.67 72.65 o -2 8 1 3128.67 3300.39 62.08 o 0 8 1 661.79 577.09 16.86 o 2 8 1 1543.80 1430.65 23.27 o 4 8 1 1208.10 1137.73 23.40 o 6 8 1 3673.75 4037.33 126.18 o 8 8 1 3073.75 3051.86 192.16 o 10 8 1 2308.75 2482.86 139.18 o 12 8 1 2158.82 2226.91 82.53 o 14 8 1 598.35 667.71 63.43 o 16 8 1 239.11 235.37 45.68 o -17 9 1 298.54 280.69 51.30 o -15 9 1 1651.79 1630.08 79.46 o -13 9 1 3213.99 3204.47 100.15 o -11 9 1 2932.81 2912.01 130.13 o -9 9 1 4568.56 4613.74 96.38 o -7 9 1 4333.07 4165.44 86.92 o -5 9 1 3421.30 3036.69 47.07 o -3 9 1 1631.72 1482.65 44.76 o -1 9 1 6013.05 6204.79 65.13 o 1 9 1 1625.68 1627.65 30.42 o 3 9 1 3431.58 3399.55 52.72 o 5 9 1 2873.08 2847.77 106.29 o 7 9 1 1867.16 1825.38 58.16 o 9 9 1 4130.24 4189.82 148.21 o 11 9 1 3005.40 3022.74 95.82 o 13 9 1 2087.47 2127.40 91.34 o 15 9 1 776.16 763.47 94.48 o -16 10 1 79.53 24.21 43.20 o -14 10 1 274.99 219.19 48.24 o -12 10 1 309.41 328.26 62.65 o -10 10 1 310.40 273.74 35.78 o -8 10 1 362.31 368.98 36.59 o -6 10 1 970.43 1056.48 48.90 o -4 10 1 890.75 942.05 31.40 o -2 10 1 14.76 19.57 13.90 o 0 10 1 1628.64 1660.07 33.35 o 2 10 1 1321.02 1433.76 28.63 o 4 10 1 576.56 675.59 37.31 o 6 10 1 174.11 232.85 28.26 o 8 10 1 1010.47 965.87 49.31 o 10 10 1 185.82 187.22 57.26 o 12 10 1 10.46 16.41 40.31 o 14 10 1 466.93 470.77 57.66 o -15 11 1 41.19 23.51 39.19 o -13 11 1 196.06 182.07 30.14 o -11 11 1 268.11 268.87 37.40 o -9 11 1 322.24 309.36 34.81 o -7 11 1 4.11 4.29 23.21 o -5 11 1 191.86 188.26 27.09 o -3 11 1 4.73 10.10 13.80 o -1 11 1 325.43 321.36 18.70 o 1 11 1 198.27 170.67 26.25 o 3 11 1 108.81 89.50 43.42 o 5 11 1 48.81 92.02 22.51 o 7 11 1 26.04 5.42 22.99 o 9 11 1 746.11 809.22 83.57 o 11 11 1 52.82 45.20 52.77 o 13 11 1 354.14 322.67 74.04 o -14 12 1 2.59 -13.51 42.85 o -12 12 1 102.18 59.18 53.44 o -10 12 1 27.55 30.94 29.89 o -8 12 1 51.54 54.84 27.53 o -6 12 1 371.47 362.07 36.50 o -4 12 1 7.37 -2.67 23.41 o -2 12 1 37.19 39.66 24.18 o 0 12 1 20.75 4.83 20.39 o 2 12 1 42.83 73.09 24.67 o 4 12 1 1.91 2.02 42.33 o 6 12 1 82.58 85.87 49.26 o 8 12 1 543.87 483.27 74.50 o 10 12 1 1.39 29.95 48.96 o 12 12 1 1.33 24.21 35.07 o -11 13 1 255.52 236.15 74.19 o -9 13 1 151.61 124.44 62.23 o -7 13 1 1.81 14.96 54.10 o -5 13 1 658.79 798.56 84.05 o -3 13 1 1256.05 1419.68 108.46 o 1 13 1 2126.66 2088.56 125.69 o 3 13 1 724.77 920.26 55.35 o 5 13 1 132.38 184.27 55.29 o 7 13 1 94.65 152.62 66.75 o 9 13 1 201.13 151.46 64.29 o 11 13 1 202.16 125.36 56.34 o -10 14 1 18.95 15.17 62.98 o -8 14 1 917.07 861.91 101.43 o -6 14 1 863.15 852.09 89.68 o -4 14 1 707.95 832.18 93.03 o 2 14 1 802.85 836.29 86.45 o 4 14 1 437.18 486.72 79.28 o 6 14 1 876.57 930.49 96.21 o 8 14 1 223.22 230.40 73.71 o -7 15 1 44.20 35.98 60.24 o -5 15 1 350.11 456.50 84.70 o 3 15 1 56.43 55.27 49.15 o 5 15 1 46.22 54.13 47.03 o -22 0 2 2118.66 2172.19 133.93 o -20 0 2 2083.28 2143.00 126.32 o -18 0 2 1693.08 1706.65 75.12 o -16 0 2 531.76 560.76 45.80 o -14 0 2 10653.02 11446.42 145.95 o -12 0 2 3817.99 4015.75 111.53 o -10 0 2 2342.05 2118.08 73.86 o -8 0 2 4123.34 4153.41 86.38 o -6 0 2 878.92 1045.88 31.37 o -4 0 2 72305.70 84697.76 2151.86 o -2 0 2 47689.51 53464.29 865.78 o 0 0 2 61800.52 62651.10 837.91 o 2 0 2 95687.26 77999.29 879.36 o 4 0 2 9771.17 8604.68 80.94 o 6 0 2 32228.21 32387.87 263.54 o 8 0 2 798.46 560.80 33.42 o 10 0 2 5145.49 4885.05 90.93 o 12 0 2 3082.77 3123.80 81.45 o 14 0 2 3286.52 3548.82 77.74 o 16 0 2 3000.94 2983.56 288.59 o 18 0 2 1214.92 1262.94 56.05 o -21 1 2 947.79 899.99 46.06 o -19 1 2 1186.91 1219.64 57.33 o -17 1 2 2215.64 2135.59 78.23 o -15 1 2 109.01 121.64 31.52 o -13 1 2 2554.40 2566.28 68.68 o -11 1 2 54.85 39.45 15.25 o -9 1 2 5687.81 5859.13 65.05 o -7 1 2 2194.35 1729.30 25.67 o -5 1 2 10235.14 9567.67 52.11 o -3 1 2 5658.79 5686.34 31.88 o -1 1 2 2342.24 2542.42 11.71 o 1 1 2 22803.63 24201.08 178.77 o 3 1 2 2261.66 2385.70 25.73 o 5 1 2 5971.21 6878.49 57.03 o 7 1 2 203.97 279.20 17.65 o 9 1 2 820.73 965.22 29.79 o 11 1 2 1291.71 1307.34 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