#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212080.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_2212080_Fobs loop_ _publ_author_name 'Zhang, Yu-Nan' 'Zhou, Bai-Bin' 'Su, Zhan-Hua' 'Zhao, Zhi-Feng' 'Liu, Li-Xin' _publ_section_title ; Chlorobis(1,10-phenanthroline)copper(II) hexafluoroantimonate(V) ; _journal_coeditor_code BX2059 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m512 _journal_page_last m513 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.909 _cell_angle_gamma 90.000 _cell_length_a 13.4442 _cell_length_b 10.6556 _cell_length_c 17.8305 _exptl_crystal_F_000 1356.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file bx2059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZYN10_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.84 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 109392.40 105230.30 5288.29 o 3 0 0 5059.37 5222.30 54.25 o 4 0 0 14776.02 14864.31 189.84 o 5 0 0 457.59 389.07 9.95 o 6 0 0 0.09 -3.76 3.76 o 7 0 0 903.79 825.82 16.11 o 8 0 0 14224.42 14275.66 123.72 o 9 0 0 0.28 -0.16 6.74 o 10 0 0 17343.71 18082.41 157.15 o 11 0 0 53.24 39.59 19.07 o 12 0 0 8740.88 9024.55 175.27 o 13 0 0 6.24 -7.95 19.51 o 14 0 0 6972.56 7104.22 157.07 o 15 0 0 133.03 102.30 28.18 o 16 0 0 1445.86 1594.64 72.68 o 2 1 0 21044.38 21916.12 124.48 o 3 1 0 7460.62 7478.11 50.77 o 4 1 0 39890.20 39837.12 312.06 o 5 1 0 335.57 292.73 6.79 o 6 1 0 74156.88 72637.72 415.55 o 7 1 0 160.24 163.87 5.19 o 8 1 0 24583.19 24770.21 144.26 o 9 1 0 446.75 470.17 10.04 o 10 1 0 6200.14 6144.07 45.70 o 11 1 0 3882.68 4029.27 44.56 o 12 1 0 0.23 16.61 13.41 o 13 1 0 229.31 242.84 49.71 o 14 1 0 2198.57 2265.34 56.50 o 15 1 0 200.25 264.18 32.66 o 16 1 0 3005.80 3061.70 100.86 o 0 2 0 155902.14 143960.20 1526.61 o 1 2 0 975.76 988.12 9.76 o 2 2 0 13988.02 13555.91 71.45 o 3 2 0 3521.80 3732.40 25.12 o 4 2 0 11137.03 10876.91 64.87 o 5 2 0 12215.81 12700.92 75.77 o 6 2 0 1035.90 1107.72 20.47 o 7 2 0 7220.36 7224.29 44.53 o 8 2 0 10163.64 10209.26 60.66 o 9 2 0 606.25 621.42 10.47 o 10 2 0 8425.52 8386.61 72.49 o 11 2 0 423.55 435.42 19.33 o 12 2 0 1539.02 1590.63 85.40 o 13 2 0 27.25 30.07 14.70 o 14 2 0 2726.43 2755.50 62.84 o 15 2 0 146.67 188.50 22.58 o 16 2 0 517.66 546.54 37.79 o 1 3 0 5063.73 5249.77 45.18 o 2 3 0 1646.71 1381.68 11.25 o 3 3 0 110.74 130.03 4.19 o 4 3 0 23101.53 22702.44 129.31 o 5 3 0 3937.37 4228.81 30.43 o 6 3 0 19200.17 18652.94 109.74 o 7 3 0 71.55 79.23 4.86 o 8 3 0 9620.92 9604.90 63.06 o 9 3 0 76.17 72.70 7.98 o 10 3 0 412.10 427.71 12.31 o 11 3 0 2343.17 2310.31 32.22 o 12 3 0 121.29 133.42 10.42 o 13 3 0 372.10 358.65 63.94 o 14 3 0 734.31 779.74 35.20 o 15 3 0 5.42 -0.24 28.75 o 16 3 0 1052.03 1133.03 43.77 o 0 4 0 21028.88 20847.63 167.22 o 1 4 0 1541.38 1632.14 22.14 o 2 4 0 12649.32 12481.23 73.67 o 3 4 0 3.42 10.68 2.94 o 4 4 0 17.35 9.54 2.74 o 5 4 0 337.15 280.23 6.54 o 6 4 0 137.20 138.01 5.63 o 7 4 0 1130.90 1102.15 14.43 o 8 4 0 3463.46 3395.68 29.16 o 9 4 0 1601.51 1544.28 18.58 o 10 4 0 4559.20 4551.66 48.69 o 11 4 0 89.70 55.73 8.79 o 12 4 0 1915.97 1889.94 30.58 o 13 4 0 16.43 41.36 15.82 o 14 4 0 1273.98 1302.26 44.29 o 15 4 0 68.15 81.13 25.79 o 16 4 0 301.27 327.91 28.75 o 1 5 0 5771.95 5614.27 37.03 o 2 5 0 4152.06 3904.66 30.24 o 3 5 0 4207.06 3922.65 28.89 o 4 5 0 8904.68 8887.21 52.61 o 5 5 0 1.73 3.12 3.20 o 6 5 0 5476.47 5435.76 36.53 o 7 5 0 424.19 398.88 9.06 o 8 5 0 3210.30 3125.70 28.41 o 9 5 0 642.99 610.29 14.21 o 10 5 0 444.55 438.98 17.87 o 11 5 0 1166.15 1264.17 24.79 o 12 5 0 393.90 360.88 15.02 o 13 5 0 735.17 734.22 35.55 o 14 5 0 473.08 537.30 29.83 o 15 5 0 370.16 375.78 27.57 o 0 6 0 268.46 242.93 10.98 o 1 6 0 964.16 978.20 11.25 o 2 6 0 299.88 303.05 9.25 o 3 6 0 1319.29 1278.83 14.43 o 4 6 0 838.39 994.27 13.24 o 5 6 0 3899.85 3960.74 29.29 o 6 6 0 12.65 14.50 4.27 o 7 6 0 2339.79 2358.04 21.90 o 8 6 0 130.53 130.21 6.91 o 9 6 0 735.63 748.38 18.40 o 10 6 0 32.13 35.59 8.33 o 11 6 0 0.46 12.85 11.07 o 12 6 0 88.06 102.44 11.18 o 13 6 0 543.18 536.56 19.23 o 14 6 0 1.07 0.72 14.82 o 15 6 0 95.97 96.80 19.72 o 1 7 0 4582.34 4400.68 67.80 o 2 7 0 1726.11 1713.90 24.33 o 3 7 0 1328.88 1415.56 24.60 o 4 7 0 2973.30 3107.33 30.93 o 5 7 0 62.69 67.62 7.43 o 6 7 0 333.06 362.17 11.01 o 7 7 0 1167.72 1171.05 16.37 o 8 7 0 262.98 261.18 11.11 o 9 7 0 761.02 744.84 25.09 o 10 7 0 335.31 339.19 16.02 o 11 7 0 1296.24 1384.66 30.69 o 12 7 0 108.81 128.46 13.21 o 13 7 0 640.29 681.50 24.23 o 14 7 0 89.10 119.79 25.72 o 0 8 0 215.55 216.96 14.66 o 1 8 0 479.29 435.72 14.32 o 2 8 0 174.23 205.16 10.27 o 3 8 0 3299.44 3272.52 38.03 o 4 8 0 78.33 101.97 8.58 o 5 8 0 5373.90 5298.97 60.38 o 6 8 0 0.33 1.95 6.48 o 7 8 0 3441.96 3506.62 65.56 o 8 8 0 11.58 5.55 8.12 o 9 8 0 1732.09 1677.87 41.51 o 10 8 0 135.19 133.67 16.14 o 11 8 0 161.24 214.65 26.37 o 12 8 0 151.78 181.70 18.59 o 13 8 0 155.70 141.94 18.52 o 1 9 0 10038.98 9709.28 84.33 o 2 9 0 153.99 138.94 10.72 o 3 9 0 4431.43 4248.63 46.63 o 4 9 0 454.43 445.33 15.75 o 5 9 0 1534.00 1485.82 25.78 o 6 9 0 292.90 308.47 13.21 o 7 9 0 172.43 207.88 14.13 o 8 9 0 158.62 178.71 17.40 o 9 9 0 2834.62 2782.21 57.52 o 10 9 0 15.48 25.18 15.68 o 11 9 0 2096.67 2184.98 52.10 o 12 9 0 0.90 8.82 14.04 o 0 10 0 901.37 874.74 28.77 o 1 10 0 159.64 151.88 11.11 o 2 10 0 768.07 723.71 27.32 o 3 10 0 1528.90 1445.18 32.93 o 4 10 0 27.52 29.86 8.50 o 5 10 0 2803.56 2845.68 46.05 o 6 10 0 150.03 157.40 11.72 o 7 10 0 2675.12 2771.72 51.26 o 8 10 0 62.99 71.85 15.65 o 9 10 0 1477.65 1468.59 42.86 o 10 10 0 220.85 279.74 40.10 o 11 10 0 57.63 54.88 17.41 o 1 11 0 930.83 921.64 36.14 o 2 11 0 474.64 447.99 17.25 o 3 11 0 137.59 140.02 11.65 o 4 11 0 2258.68 2263.83 35.49 o 5 11 0 309.65 307.73 14.95 o 6 11 0 1223.92 1297.53 31.91 o 7 11 0 77.79 76.06 19.15 o 8 11 0 436.79 504.90 28.40 o 9 11 0 485.68 439.89 26.95 o 10 11 0 118.39 163.01 21.08 o 0 12 0 793.75 828.77 40.24 o 1 12 0 20.49 21.51 9.33 o 2 12 0 1143.31 1079.09 25.69 o 3 12 0 46.21 47.58 10.09 o 4 12 0 277.21 263.32 17.75 o 5 12 0 266.56 285.72 17.35 o 6 12 0 11.41 -1.73 10.11 o 7 12 0 343.02 379.54 36.27 o 8 12 0 13.29 12.59 15.57 o 1 13 0 619.27 575.55 21.00 o 2 13 0 2.38 2.34 9.33 o 3 13 0 1.01 24.14 10.23 o 4 13 0 79.01 66.69 12.10 o 5 13 0 53.53 51.85 13.26 o 6 13 0 6.72 8.79 15.28 o 0 14 0 7.48 -9.19 13.92 o 1 14 0 6.85 9.12 10.64 o 2 14 0 0.98 7.41 11.02 o -16 1 1 345.13 355.21 27.82 o -15 1 1 235.55 257.64 33.81 o -14 1 1 131.78 146.47 29.40 o -13 1 1 211.53 263.11 35.76 o -12 1 1 73.63 81.79 10.84 o -11 1 1 618.06 611.20 16.72 o -10 1 1 598.15 597.85 13.61 o -9 1 1 1968.35 1955.58 20.03 o -8 1 1 786.90 801.68 14.24 o -7 1 1 658.46 612.93 8.73 o -6 1 1 5285.76 5371.18 33.49 o -5 1 1 2244.76 2253.72 16.52 o -4 1 1 12987.64 13529.12 78.26 o -3 1 1 11221.29 11595.65 73.58 o -2 1 1 27.61 8.44 1.60 o -1 1 1 2242.86 2250.46 25.34 o 1 1 1 3169.66 3373.29 35.78 o 2 1 1 707.42 672.69 7.59 o 3 1 1 10764.61 11187.79 65.14 o 4 1 1 623.53 631.98 7.21 o 5 1 1 2798.28 2457.19 17.89 o 6 1 1 1514.20 1500.75 13.69 o 7 1 1 4047.53 3825.62 29.51 o 8 1 1 2561.25 2597.69 23.49 o 9 1 1 1743.59 1833.04 31.60 o 10 1 1 692.26 690.00 18.99 o 11 1 1 910.58 874.26 24.54 o 12 1 1 13.04 30.16 14.50 o 13 1 1 1.13 -14.36 14.36 o 14 1 1 25.04 -4.24 15.58 o 15 1 1 0.35 -0.62 15.77 o 16 1 1 158.82 217.24 25.14 o -16 2 1 391.01 431.89 39.45 o -15 2 1 27.54 33.45 24.28 o -14 2 1 935.72 920.81 50.72 o -13 2 1 1305.63 1251.64 39.67 o -12 2 1 1775.17 1769.44 38.92 o -11 2 1 2396.04 2394.98 28.01 o -10 2 1 3017.92 3040.53 28.35 o -9 2 1 7316.88 7445.15 47.53 o -8 2 1 29.46 37.59 4.17 o -7 2 1 6765.89 6821.80 42.27 o -6 2 1 73.84 80.06 4.02 o -5 2 1 7495.58 7619.06 47.91 o -4 2 1 3678.03 3712.83 25.65 o -3 2 1 90.07 93.65 3.06 o -2 2 1 10511.39 10876.69 57.94 o -1 2 1 13.47 11.85 2.27 o 0 2 1 7934.11 8384.23 55.06 o 1 2 1 15026.45 15692.30 81.91 o 2 2 1 357.85 341.94 6.26 o 3 2 1 10049.99 10040.71 59.57 o 4 2 1 27.71 31.16 2.86 o 5 2 1 2475.96 2256.77 20.78 o 6 2 1 7518.81 8294.84 49.05 o 7 2 1 1654.47 1662.04 18.49 o 8 2 1 1535.15 1513.94 15.63 o 9 2 1 18.40 33.35 4.85 o 10 2 1 1385.73 1366.50 21.65 o 11 2 1 121.76 143.16 12.07 o 12 2 1 672.85 680.89 22.74 o 13 2 1 1000.36 1007.63 37.54 o 14 2 1 227.66 242.84 23.24 o 15 2 1 326.19 344.44 50.07 o 16 2 1 10.56 13.15 18.28 o -16 3 1 147.11 148.56 27.53 o -15 3 1 1052.94 1096.27 71.09 o -14 3 1 8.10 5.13 17.19 o -13 3 1 2018.68 1978.81 38.48 o -12 3 1 65.16 78.90 11.50 o -11 3 1 275.98 266.68 10.29 o -10 3 1 3701.19 3605.68 36.04 o -9 3 1 77.04 64.02 4.87 o -8 3 1 9158.10 9289.68 61.02 o -7 3 1 489.38 462.21 9.07 o -6 3 1 7709.95 7127.29 47.00 o -5 3 1 11572.79 11518.17 69.78 o -4 3 1 1955.11 1865.68 14.60 o -3 3 1 10261.87 10452.40 61.88 o -2 3 1 5950.91 6403.22 43.26 o -1 3 1 15161.73 16060.56 111.96 o 0 3 1 1676.58 1910.05 16.28 o 1 3 1 76813.58 81253.98 460.90 o 2 3 1 16088.68 16084.10 91.94 o 3 3 1 45.11 60.10 3.47 o 4 3 1 25573.41 25223.13 143.25 o 5 3 1 1829.82 1719.10 16.41 o 6 3 1 16306.66 16182.01 96.76 o 7 3 1 6313.12 6490.20 45.33 o 8 3 1 3425.89 3459.75 26.71 o 9 3 1 3813.90 3713.60 31.76 o 10 3 1 85.44 94.04 8.89 o 11 3 1 4584.10 4378.27 48.66 o 12 3 1 2493.21 2421.32 41.54 o 13 3 1 81.26 79.04 16.81 o 14 3 1 1680.21 1694.61 49.86 o 15 3 1 57.43 73.99 18.92 o 16 3 1 1033.79 1173.05 45.28 o -16 4 1 428.37 476.86 30.55 o -15 4 1 20.84 21.31 16.65 o -14 4 1 1025.95 1049.28 38.51 o -13 4 1 1571.92 1584.47 34.70 o -12 4 1 2082.17 2090.61 46.68 o -11 4 1 3383.95 3365.23 40.79 o -10 4 1 2515.17 2537.39 26.02 o -9 4 1 7297.00 7298.19 57.97 o -8 4 1 2.40 11.42 4.16 o -7 4 1 11059.70 11266.68 71.43 o -6 4 1 650.35 563.38 8.91 o -5 4 1 17672.35 18560.24 100.36 o -4 4 1 18414.39 18325.00 102.72 o -3 4 1 245.73 248.73 6.83 o -2 4 1 20210.23 20148.76 115.12 o -1 4 1 2833.22 2719.51 24.97 o 0 4 1 5721.65 5353.74 42.75 o 1 4 1 15405.95 15363.97 82.14 o 2 4 1 346.95 252.93 5.40 o 3 4 1 25170.42 25325.41 133.08 o 4 4 1 522.92 560.39 9.10 o 5 4 1 18130.62 18006.13 107.31 o 6 4 1 4418.23 4520.66 39.12 o 7 4 1 3182.38 3229.84 27.66 o 8 4 1 5768.17 5773.47 43.00 o 9 4 1 32.87 39.83 6.57 o 10 4 1 5514.11 5256.81 54.21 o 11 4 1 97.53 114.73 10.10 o 12 4 1 3114.24 3104.97 48.50 o 13 4 1 1034.20 1120.45 39.28 o 14 4 1 482.93 458.34 28.51 o 15 4 1 457.15 449.36 30.04 o -15 5 1 1889.86 2090.80 55.07 o -14 5 1 258.85 253.17 22.52 o -13 5 1 2692.55 2763.42 47.07 o -12 5 1 20.84 12.70 8.08 o -11 5 1 964.19 964.78 24.41 o -10 5 1 2346.26 2251.51 27.56 o -9 5 1 764.79 772.70 15.73 o -8 5 1 5967.73 5966.80 44.31 o -7 5 1 6010.06 5914.93 39.50 o -6 5 1 6317.11 6057.84 39.47 o -5 5 1 33641.50 34139.79 179.02 o -4 5 1 11434.53 11223.02 69.45 o -3 5 1 24617.34 24343.37 149.22 o -2 5 1 1861.78 1780.90 20.59 o -1 5 1 9346.32 8894.26 68.05 o 0 5 1 163.33 179.13 5.73 o 1 5 1 5670.63 5890.66 35.46 o 2 5 1 8011.66 7923.25 58.80 o 3 5 1 136.60 122.39 4.61 o 4 5 1 9614.50 9004.56 53.39 o 5 5 1 8234.20 8261.53 50.49 o 6 5 1 12982.55 13033.83 75.28 o 7 5 1 8045.92 8077.17 55.56 o 8 5 1 3666.23 3609.88 31.39 o 9 5 1 5375.70 5331.56 47.07 o 10 5 1 500.82 478.72 16.13 o 11 5 1 1872.58 1950.01 31.10 o 12 5 1 78.42 67.67 11.73 o 13 5 1 14.28 9.43 10.68 o 14 5 1 815.36 873.31 36.94 o 15 5 1 3.75 -3.22 15.86 o -15 6 1 125.11 161.26 28.90 o -14 6 1 550.98 580.93 30.15 o -13 6 1 1367.35 1421.43 33.35 o -12 6 1 2277.19 2426.75 36.05 o -11 6 1 3237.40 3267.26 41.46 o -10 6 1 1627.66 1692.59 39.90 o -9 6 1 3575.29 3655.84 36.74 o -8 6 1 1601.99 1655.07 22.27 o -7 6 1 1870.16 1903.75 18.99 o -6 6 1 47.18 55.60 5.33 o -5 6 1 2130.22 2357.65 22.35 o -4 6 1 5863.83 5865.91 43.92 o -3 6 1 899.87 885.44 19.33 o -2 6 1 17277.48 17422.04 102.99 o -1 6 1 13476.88 13178.40 88.24 o 0 6 1 21685.09 21621.89 138.06 o 1 6 1 19206.58 18797.01 128.54 o 2 6 1 6518.02 6387.83 43.08 o 3 6 1 30060.22 30658.34 175.14 o 4 6 1 2084.72 2003.60 18.30 o 5 6 1 6260.90 6274.85 41.40 o 6 6 1 16.03 26.24 4.34 o 7 6 1 11.14 14.48 4.52 o 8 6 1 546.76 562.57 12.16 o 9 6 1 751.03 753.09 23.80 o 10 6 1 4556.50 4313.99 48.88 o 11 6 1 1630.77 1697.33 29.51 o 12 6 1 4287.99 4394.99 52.63 o 13 6 1 1059.61 1145.44 39.82 o 14 6 1 904.81 960.57 38.86 o -14 7 1 43.84 19.06 14.18 o -13 7 1 863.48 935.65 27.54 o -12 7 1 138.77 133.38 16.14 o -11 7 1 679.09 646.42 21.62 o -10 7 1 575.77 595.52 20.38 o -9 7 1 132.90 125.09 15.43 o -8 7 1 4224.35 4139.22 44.36 o -7 7 1 752.29 745.31 14.83 o -6 7 1 3373.45 3410.38 33.23 o -5 7 1 4362.42 4311.19 38.38 o -4 7 1 2096.02 2211.06 24.29 o -3 7 1 4408.39 4241.27 36.83 o -2 7 1 323.26 346.93 12.01 o -1 7 1 6980.31 6876.85 52.24 o 0 7 1 186.43 176.37 13.04 o 1 7 1 1311.59 1224.65 22.65 o 2 7 1 3024.41 3024.38 37.33 o 3 7 1 3.86 13.12 5.90 o 4 7 1 4057.45 3910.25 49.97 o 5 7 1 2125.75 2126.62 35.59 o 6 7 1 5862.84 5799.01 43.99 o 7 7 1 623.19 608.01 12.31 o 8 7 1 1575.58 1472.85 24.03 o 9 7 1 1828.53 1812.71 33.01 o 10 7 1 278.16 238.63 14.71 o 11 7 1 602.72 654.50 26.25 o 12 7 1 172.62 183.53 14.78 o 13 7 1 15.59 28.18 18.93 o -14 8 1 42.95 41.76 22.11 o -13 8 1 54.62 78.44 15.93 o -12 8 1 450.40 508.85 26.66 o -11 8 1 1096.96 1101.60 35.35 o -10 8 1 174.76 212.20 18.28 o -9 8 1 941.42 936.97 24.51 o -8 8 1 271.33 286.94 14.81 o -7 8 1 210.68 217.81 16.43 o -6 8 1 232.90 197.39 10.52 o -5 8 1 358.42 362.43 18.73 o -4 8 1 2713.51 2590.81 33.17 o -3 8 1 7.02 -2.86 6.62 o -2 8 1 1994.69 1887.93 32.06 o -1 8 1 1267.10 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