#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229260.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_2229260_Fobs loop_ _publ_author_name 'Gao, Xiaoli' _publ_section_title ; cis-Dichloridobis(1,10-phenanthroline)chromium(III) chloride ; _journal_coeditor_code WM2436 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m139 _journal_volume 67 _journal_year 2011 _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 100.398 _cell_angle_gamma 90.000 _cell_length_a 15.4465 _cell_length_b 13.7625 _cell_length_c 12.5357 _exptl_crystal_F_000 1052.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file wm2436Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab6033p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.09 _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 8 0 0 13068.90 13981.22 970.39 o 10 0 0 26643.32 29256.66 2025.32 o 12 0 0 302.62 297.08 41.79 o 14 0 0 7.85 -0.26 22.24 o 16 0 0 504.02 508.54 60.77 o 18 0 0 775.10 1056.68 101.99 o 3 1 0 45935.34 30677.78 1324.27 o 7 1 0 10526.77 9135.89 450.59 o 9 1 0 4915.48 4658.77 233.30 o 11 1 0 1747.70 1492.30 80.01 o 13 1 0 10.84 -1.99 22.55 o 15 1 0 47.71 69.24 19.57 o 17 1 0 367.25 346.90 38.09 o 0 2 0 59290.95 42755.57 2937.97 o 6 2 0 1243.44 495.43 28.59 o 8 2 0 16.78 3.61 17.04 o 10 2 0 347.66 350.93 25.54 o 12 2 0 1511.41 1422.39 78.72 o 14 2 0 977.36 873.93 62.42 o 16 2 0 125.42 72.64 23.19 o 3 3 0 136965.39 179423.14 6999.94 o 5 3 0 15628.51 20933.04 901.15 o 7 3 0 9072.69 11405.05 495.59 o 9 3 0 117.20 222.83 19.38 o 11 3 0 1195.17 1228.10 68.54 o 13 3 0 4630.30 4584.41 233.04 o 15 3 0 910.92 996.03 63.91 o 17 3 0 14.21 -1.56 28.44 o 0 4 0 13514.64 14781.33 1017.26 o 4 4 0 45260.35 44277.22 1733.96 o 6 4 0 24329.69 21561.18 933.26 o 8 4 0 16.97 -3.94 16.26 o 10 4 0 379.54 161.63 21.79 o 12 4 0 14.64 8.50 17.70 o 14 4 0 736.96 782.28 96.16 o 16 4 0 377.10 311.00 43.60 o 1 5 0 11.12 9.33 5.65 o 3 5 0 3219.53 3073.93 122.44 o 5 5 0 11835.35 10719.69 462.17 o 7 5 0 1998.91 2224.27 100.75 o 9 5 0 60.81 15.91 12.08 o 11 5 0 201.63 118.10 23.78 o 13 5 0 637.88 531.07 55.37 o 15 5 0 86.09 115.46 30.69 o 17 5 0 0.29 30.93 28.16 o 0 6 0 2492.66 2065.57 147.69 o 2 6 0 4646.65 3896.13 191.36 o 4 6 0 11554.63 13537.05 585.52 o 6 6 0 21657.44 23895.97 1033.76 o 8 6 0 1466.21 1965.53 146.99 o 10 6 0 142.88 241.08 33.27 o 12 6 0 860.53 960.89 71.84 o 14 6 0 672.60 723.41 63.44 o 16 6 0 686.74 791.94 105.38 o 1 7 0 1286.45 1628.23 84.50 o 3 7 0 5801.09 6709.29 330.07 o 5 7 0 930.40 898.34 69.95 o 7 7 0 3200.14 2436.59 125.68 o 9 7 0 1316.27 1075.86 62.20 o 11 7 0 81.63 82.38 25.31 o 13 7 0 852.16 650.65 79.95 o 15 7 0 89.95 135.60 36.21 o 0 8 0 2268.81 1729.65 453.33 o 2 8 0 875.98 1369.16 71.91 o 4 8 0 1282.89 1177.26 114.74 o 6 8 0 155.49 163.00 29.07 o 8 8 0 3477.30 3126.50 187.90 o 10 8 0 25.20 71.86 33.16 o 12 8 0 178.98 171.50 53.60 o 14 8 0 73.00 43.77 28.80 o 1 9 0 9044.81 7621.27 426.52 o 3 9 0 299.50 200.45 19.39 o 5 9 0 26.95 13.22 13.58 o 7 9 0 1017.37 1078.03 70.59 o 9 9 0 7741.13 7856.67 456.74 o 11 9 0 1101.21 1050.61 135.36 o 13 9 0 81.63 184.34 73.59 o 15 9 0 1.15 -10.65 39.63 o 0 10 0 3918.94 4681.39 367.03 o 2 10 0 1636.92 1584.35 85.33 o 4 10 0 114.62 81.07 39.97 o 6 10 0 1.42 14.34 17.11 o 8 10 0 812.51 1025.74 73.63 o 10 10 0 2171.90 2135.06 175.28 o 12 10 0 389.38 327.22 85.40 o 14 10 0 155.87 264.22 55.20 o 1 11 0 132.61 99.39 17.26 o 3 11 0 696.37 588.49 69.76 o 5 11 0 835.89 730.74 55.58 o 7 11 0 3.55 61.32 22.41 o 9 11 0 113.80 171.56 45.42 o 11 11 0 157.20 196.18 48.02 o 13 11 0 83.09 95.24 53.60 o 0 12 0 3.89 0.53 19.88 o 2 12 0 324.08 351.71 36.69 o 4 12 0 1989.29 1845.27 118.25 o 6 12 0 936.16 943.44 71.25 o 8 12 0 55.98 8.62 38.30 o 10 12 0 2.19 -18.37 39.63 o 12 12 0 688.56 585.98 84.33 o 1 13 0 2.48 -3.06 19.45 o 3 13 0 148.28 233.49 32.09 o 5 13 0 828.93 1057.32 92.50 o 7 13 0 228.43 251.19 52.33 o 9 13 0 5.77 -21.08 42.33 o 0 14 0 280.77 263.46 61.78 o 2 14 0 40.36 57.67 29.47 o 4 14 0 16.24 -4.02 30.17 o 6 14 0 13.20 25.44 61.78 o 8 14 0 30.25 13.12 49.41 o 1 15 0 71.94 103.40 35.31 o 3 15 0 205.76 177.45 40.87 o 5 15 0 249.27 204.61 48.17 o 7 15 0 157.44 187.15 94.48 o 0 16 0 28.38 -16.35 43.61 o 2 16 0 12.91 -10.39 31.81 o -17 1 1 293.64 359.96 39.40 o -15 1 1 188.21 200.08 25.63 o -13 1 1 417.02 419.84 33.97 o -11 1 1 2241.92 2206.80 114.53 o -9 1 1 5285.28 4683.79 234.67 o -7 1 1 2119.06 1401.66 72.66 o -3 1 1 8339.17 10606.93 459.15 o -1 1 1 82964.94 56476.73 2744.66 o 3 1 1 7283.04 8823.59 431.96 o 5 1 1 333.84 311.42 14.85 o 7 1 1 5602.39 6483.96 255.15 o 9 1 1 13259.34 14797.28 727.78 o 11 1 1 301.86 196.15 20.51 o 13 1 1 8.86 15.74 17.05 o 15 1 1 152.51 148.23 36.46 o 17 1 1 55.10 69.11 37.75 o -18 2 1 529.37 578.91 50.33 o -16 2 1 308.54 377.24 35.40 o -14 2 1 2.54 3.61 15.48 o -12 2 1 545.24 481.41 34.88 o -10 2 1 2555.01 2167.39 131.34 o -8 2 1 5833.32 6930.34 342.37 o -6 2 1 773.46 1174.34 53.41 o 2 2 1 22297.47 21780.78 1239.99 o 4 2 1 994.01 1181.14 53.31 o 6 2 1 4608.21 4324.34 189.37 o 8 2 1 2391.61 1685.35 68.90 o 10 2 1 2362.07 2039.39 105.87 o 12 2 1 1045.64 979.43 58.76 o 14 2 1 75.17 88.90 20.66 o 16 2 1 51.27 78.26 47.24 o -17 3 1 121.87 91.24 32.79 o -15 3 1 159.14 201.58 26.50 o -13 3 1 1558.17 1581.19 87.58 o -11 3 1 2.11 12.51 10.19 o -9 3 1 1448.63 980.93 54.53 o -7 3 1 81.18 139.19 24.07 o -3 3 1 40029.71 61742.57 2989.33 o 3 3 1 3998.85 3705.02 215.29 o 5 3 1 54.83 404.40 22.04 o 7 3 1 1932.97 2185.33 112.77 o 9 3 1 1275.07 1834.25 95.70 o 11 3 1 0.25 6.96 18.88 o 13 3 1 168.56 149.12 22.21 o 15 3 1 25.19 64.90 53.60 o 17 3 1 519.55 401.68 61.67 o -16 4 1 454.35 510.81 79.29 o -14 4 1 3076.43 2984.81 156.40 o -12 4 1 1321.14 1296.17 73.43 o -10 4 1 90.01 59.96 13.22 o -8 4 1 126.14 308.18 23.54 o -6 4 1 28022.36 26403.15 1142.07 o -4 4 1 52361.27 43584.88 1702.55 o 4 4 1 36037.86 40990.47 2334.84 o 6 4 1 3887.00 5003.34 246.78 o 8 4 1 579.97 523.13 28.66 o 10 4 1 72.76 30.76 11.46 o 12 4 1 2572.02 2639.65 159.27 o 14 4 1 888.01 967.15 93.14 o 16 4 1 15.98 9.50 53.60 o -17 5 1 42.90 68.34 34.90 o -15 5 1 1263.58 1411.28 99.34 o -13 5 1 1680.86 1561.80 125.67 o -11 5 1 18.72 103.92 16.98 o -9 5 1 163.69 147.73 15.77 o -7 5 1 9544.31 13115.25 569.84 o -5 5 1 9613.10 11779.51 463.17 o -3 5 1 2556.67 5267.35 229.78 o -1 5 1 2462.64 1910.14 84.92 o 3 5 1 21416.12 23287.65 1334.03 o 5 5 1 17289.99 18126.65 1041.05 o 7 5 1 12.63 103.45 17.16 o 9 5 1 508.05 440.16 35.51 o 11 5 1 35.07 30.30 23.74 o 13 5 1 1604.99 1557.39 132.93 o 15 5 1 1974.44 1797.55 154.81 o -16 6 1 77.44 84.39 31.95 o -14 6 1 380.07 496.05 49.60 o -12 6 1 45.48 0.93 17.81 o -10 6 1 1253.52 1490.92 95.97 o -8 6 1 649.30 767.88 81.30 o -6 6 1 2826.24 4820.98 190.45 o -4 6 1 228.17 53.04 8.05 o -2 6 1 243.88 576.20 51.02 o 0 6 1 1923.28 2269.93 135.12 o 2 6 1 947.05 641.59 153.53 o 4 6 1 6.78 57.16 33.61 o 6 6 1 2196.63 2532.50 152.39 o 8 6 1 176.32 155.15 20.04 o 10 6 1 1361.54 1312.75 112.37 o 12 6 1 238.39 275.05 43.63 o 14 6 1 1224.33 1164.50 141.72 o 16 6 1 41.24 28.39 37.88 o -15 7 1 29.93 34.77 27.81 o -13 7 1 61.12 30.16 24.81 o -11 7 1 630.59 498.72 44.73 o -9 7 1 8939.89 8712.83 509.14 o -7 7 1 10277.23 9797.32 481.98 o -5 7 1 539.16 925.60 40.06 o -3 7 1 3170.76 2624.09 116.18 o -1 7 1 2453.73 2066.94 105.15 o 1 7 1 15238.78 14453.07 827.11 o 3 7 1 1388.89 1357.34 83.90 o 5 7 1 532.48 821.00 124.46 o 7 7 1 2112.96 2054.16 126.29 o 9 7 1 1271.26 1144.46 75.92 o 11 7 1 93.02 110.37 32.29 o 13 7 1 136.42 105.38 35.97 o 15 7 1 108.51 65.89 39.04 o -14 8 1 4.47 7.20 26.48 o -12 8 1 590.21 651.99 55.52 o -10 8 1 5840.89 6211.30 366.96 o -8 8 1 431.19 633.75 51.19 o -6 8 1 16.81 19.44 16.35 o -4 8 1 17.70 118.61 14.01 o -2 8 1 2592.37 2614.89 132.04 o 0 8 1 17408.85 17950.60 1030.74 o 2 8 1 477.44 429.06 89.03 o 4 8 1 79.03 125.95 41.79 o 6 8 1 94.06 161.70 23.05 o 8 8 1 2151.12 2059.77 129.59 o 10 8 1 501.81 487.90 60.02 o 12 8 1 296.25 253.57 45.60 o 14 8 1 1.61 34.77 36.99 o -15 9 1 50.83 116.29 63.59 o -13 9 1 0.43 -7.42 30.51 o -11 9 1 142.49 151.48 31.53 o -9 9 1 1073.20 1380.34 93.46 o -7 9 1 572.41 699.62 111.37 o -5 9 1 720.24 589.64 52.03 o -3 9 1 136.53 211.21 30.08 o -1 9 1 86.49 50.46 17.23 o 1 9 1 177.06 155.07 52.82 o 3 9 1 4.56 9.08 21.80 o 5 9 1 11.74 22.17 15.03 o 7 9 1 108.13 278.23 30.06 o 9 9 1 321.54 419.88 36.70 o 11 9 1 756.65 676.56 76.24 o 13 9 1 30.02 35.64 56.33 o -14 10 1 64.30 102.12 59.05 o -12 10 1 1252.22 1128.48 108.42 o -10 10 1 2492.06 2333.40 191.38 o -8 10 1 339.35 235.10 45.40 o -6 10 1 1213.11 1195.89 80.67 o -4 10 1 466.52 483.59 39.49 o -2 10 1 3024.22 2928.25 230.67 o 0 10 1 3674.73 3266.99 193.32 o 2 10 1 380.89 328.71 50.07 o 4 10 1 868.69 723.66 53.93 o 6 10 1 349.64 273.99 31.04 o 8 10 1 68.75 104.44 24.07 o 10 10 1 169.09 119.17 40.17 o 12 10 1 21.04 -8.03 35.31 o 14 10 1 11.49 54.07 67.23 o -13 11 1 611.19 520.68 106.29 o -11 11 1 105.97 92.36 44.36 o -9 11 1 488.74 538.43 67.00 o -7 11 1 472.41 477.43 88.12 o -5 11 1 71.29 81.80 27.85 o -3 11 1 2143.88 2263.26 139.82 o -1 11 1 721.15 683.62 58.78 o 1 11 1 1417.27 1467.80 94.39 o 3 11 1 557.78 643.58 100.84 o 5 11 1 38.20 30.69 18.29 o 7 11 1 251.92 318.47 37.04 o 9 11 1 846.49 954.84 97.21 o 11 11 1 250.25 297.14 98.12 o 13 11 1 4.80 29.39 43.17 o -12 12 1 516.21 509.96 74.76 o -10 12 1 0.27 -0.83 38.66 o -8 12 1 98.02 109.24 46.33 o -6 12 1 8.57 -30.43 29.57 o -4 12 1 537.66 564.36 134.31 o -2 12 1 227.64 176.35 29.15 o 0 12 1 429.18 409.73 38.73 o 2 12 1 5.04 6.53 18.05 o 4 12 1 410.65 433.98 70.86 o 6 12 1 5.43 -1.28 21.78 o 8 12 1 603.17 632.03 57.81 o 10 12 1 23.27 50.12 44.57 o 12 12 1 5.70 29.72 58.14 o -11 13 1 39.07 -25.96 45.10 o -9 13 1 2.12 -10.20 44.57 o -7 13 1 224.00 202.48 49.29 o -5 13 1 2373.93 2299.43 186.29 o -3 13 1 1779.15 1716.67 120.69 o -1 13 1 6.82 -14.76 18.39 o 1 13 1 83.53 53.07 21.47 o 3 13 1 1106.38 1052.09 76.47 o 5 13 1 699.61 722.14 57.73 o 7 13 1 76.51 113.41 86.31 o 9 13 1 25.42 51.11 35.43 o -8 14 1 5.81 19.99 47.60 o -6 14 1 1487.41 1487.26 208.04 o -4 14 1 771.91 934.14 92.50 o -2 14 1 114.27 173.19 60.09 o 0 14 1 0.99 -2.05 20.82 o 2 14 1 95.37 137.43 38.82 o 4 14 1 956.17 1119.17 88.67 o 6 14 1 753.03 727.25 64.04 o 8 14 1 3.92 -13.72 50.87 o -7 15 1 17.17 -31.28 49.29 o -5 15 1 73.46 122.93 46.25 o -3 15 1 24.80 30.95 35.70 o -1 15 1 396.85 384.49 42.91 o 1 15 1 239.03 211.69 33.33 o 3 15 1 121.24 143.23 31.74 o 5 15 1 308.93 304.69 40.39 o -2 16 1 343.99 328.60 56.33 o 0 16 1 964.07 856.11 90.57 o 2 16 1 115.26 114.77 37.53 o -18 0 2 1563.59 1655.84 177.15 o -16 0 2 364.25 409.53 72.68 o -14 0 2 9.78 51.78 37.25 o -12 0 2 823.39 882.90 172.61 o -10 0 2 9980.50 10863.74 757.86 o -8 0 2 7405.43 8986.86 625.44 o -6 0 2 65.75 163.99 14.02 o -4 0 2 14276.40 16138.16 893.36 o 4 0 2 5255.78 7990.99 548.72 o 6 0 2 724.36 1735.20 123.55 o 8 0 2 11619.02 9726.19 672.28 o 10 0 2 1897.06 1671.60 188.96 o 12 0 2 16.24 116.29 41.79 o 14 0 2 95.23 94.48 43.61 o 16 0 2 262.80 336.14 76.31 o -17 1 2 469.28 554.36 45.81 o -15 1 2 35.98 37.39 19.89 o -13 1 2 148.21 163.44 21.02 o -11 1 2 1544.00 1193.01 81.30 o -9 1 2 5481.40 4275.66 214.35 o -7 1 2 350.32 110.40 7.92 o -5 1 2 6542.15 10013.69 392.21 o 3 1 2 5193.34 4117.34 201.71 o 5 1 2 1089.81 613.24 33.40 o 7 1 2 319.92 558.72 30.83 o 9 1 2 3300.84 3158.08 240.25 o 11 1 2 525.07 419.84 48.17 o 13 1 2 543.09 474.19 55.88 o 15 1 2 19.60 15.83 31.80 o 17 1 2 561.68 450.82 66.77 o -18 2 2 15.33 9.08 29.03 o -16 2 2 312.30 318.36 34.66 o -14 2 2 1784.24 1687.81 92.44 o -12 2 2 1244.12 1106.91 64.13 o -10 2 2 155.90 347.46 33.04 o -8 2 2 15.74 8.54 6.11 o -6 2 2 4143.50 3349.40 147.16 o 0 2 2 6876.42 9010.69 517.04 o 2 2 2 1971.49 2639.87 153.15 o 4 2 2 5604.56 8819.51 506.92 o 6 2 2 1776.53 1826.92 90.57 o 8 2 2 154.85 79.19 10.28 o 10 2 2 538.92 381.14 44.31 o 12 2 2 310.18 286.88 42.34 o 14 2 2 937.61 1096.93 101.50 o 16 2 2 3.41 -5.38 45.42 o -17 3 2 256.84 250.99 39.84 o -15 3 2 1801.23 1855.63 102.80 o -13 3 2 2279.01 2239.04 119.02 o -11 3 2 771.73 943.05 53.57 o -9 3 2 349.75 425.96 28.05 o -7 3 2 1204.08 1527.99 69.30 o -5 3 2 12307.22 13941.28 603.75 o -3 3 2 780.30 654.29 70.28 o 1 3 2 19.44 50.87 7.94 o 5 3 2 13845.11 11854.24 680.93 o 7 3 2 11.01 57.31 13.63 o 9 3 2 260.05 417.61 44.91 o 11 3 2 522.11 506.04 66.32 o 13 3 2 942.40 967.89 91.22 o 15 3 2 401.51 429.50 57.77 o 17 3 2 244.62 162.80 47.86 o -16 4 2 123.46 133.98 31.21 o -14 4 2 358.55 375.62 34.11 o -12 4 2 120.85 79.45 17.53 o -10 4 2 4.00 22.50 13.57 o -8 4 2 49.58 6.82 5.87 o -6 4 2 1130.92 1275.35 70.28 o -4 4 2 9.00 10.06 22.07 o 0 4 2 1781.23 2164.54 148.08 o 2 4 2 153.79 239.65 20.08 o 4 4 2 733.86 427.36 31.77 o 6 4 2 31.32 70.00 13.66 o 8 4 2 134.25 105.90 15.41 o 10 4 2 6.97 -22.68 15.12 o 12 4 2 268.54 301.98 42.91 o 14 4 2 611.46 543.84 64.80 o 16 4 2 321.67 310.54 55.88 o -17 5 2 150.77 202.27 36.34 o -15 5 2 242.90 190.60 33.21 o -13 5 2 681.90 614.80 52.43 o -11 5 2 595.14 615.23 51.87 o -9 5 2 870.81 959.82 65.70 o -7 5 2 863.67 906.57 44.32 o -5 5 2 2989.64 3825.45 190.03 o -3 5 2 233.63 508.63 50.08 o -1 5 2 422.98 524.14 32.35 o 1 5 2 395.52 485.65 49.97 o 3 5 2 2940.55 2498.73 147.11 o 5 5 2 2307.52 2356.54 222.58 o 7 5 2 3.57 14.61 16.35 o 9 5 2 2.85 -1.21 17.26 o 11 5 2 112.05 135.98 46.33 o 13 5 2 3.40 -1.64 25.31 o 15 5 2 8.23 16.16 40.88 o -16 6 2 384.84 509.61 64.47 o -14 6 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