#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217678.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_2217678_Fobs loop_ _publ_author_name 'Birk, Torben' 'Bendix, Jesper' 'Weihe, H\"ogni' _publ_section_title ; cis-Difluoridobis(1,10-phenanthroline)chromium(III) perchlorate monohydrate ; _journal_coeditor_code WK2075 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m369 _journal_page_last m370 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.750 _cell_angle_beta 83.228 _cell_angle_gamma 88.115 _cell_length_a 7.6930 _cell_length_b 9.4640 _cell_length_c 16.0610 _exptl_crystal_F_000 578.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file wk2075Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cis-[Cr(phen)2F2]ClO4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.25 _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' 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 1 0 0 247.73 241.66 2.93 o 2 0 0 2078.02 2283.24 32.16 o 3 0 0 402.81 338.24 3.72 o 4 0 0 3164.56 3084.03 32.89 o 5 0 0 130.71 144.78 1.84 o 6 0 0 218.77 229.45 2.80 o 7 0 0 334.58 334.96 3.73 o 8 0 0 0.88 1.90 1.00 o 9 0 0 38.38 31.77 1.47 o -9 1 0 127.63 130.35 2.29 o -8 1 0 50.06 44.43 1.63 o -7 1 0 46.53 45.18 1.12 o -6 1 0 560.93 624.19 7.54 o -5 1 0 1168.96 1136.78 13.27 o -4 1 0 234.95 272.23 3.09 o -3 1 0 15.65 5.80 0.57 o -2 1 0 295.95 320.57 3.75 o -1 1 0 299.84 310.95 4.05 o 3 1 0 9886.57 10160.73 286.84 o 4 1 0 20.62 25.86 7.57 o 5 1 0 969.83 978.31 9.95 o 6 1 0 0.32 1.59 0.65 o 7 1 0 365.24 383.45 4.19 o 8 1 0 784.22 762.94 8.61 o 9 1 0 6.62 4.59 1.55 o -8 2 0 63.97 54.92 1.50 o -7 2 0 512.16 544.79 6.14 o -6 2 0 74.23 80.85 1.16 o -5 2 0 1071.50 1032.87 10.48 o -4 2 0 49.00 68.47 0.94 o -3 2 0 115.07 119.40 1.46 o -2 2 0 142.02 107.69 1.28 o -1 2 0 155.98 120.09 1.49 o 0 2 0 3073.12 2950.26 95.58 o 1 2 0 1566.06 1612.33 22.75 o 2 2 0 96.72 70.34 1.08 o 3 2 0 2022.89 2043.82 23.57 o 4 2 0 2542.39 2460.80 26.25 o 5 2 0 2.41 0.69 0.60 o 6 2 0 1649.38 1605.36 16.23 o 7 2 0 884.47 811.87 9.08 o 8 2 0 333.02 315.45 3.95 o -8 3 0 81.89 62.15 1.54 o -7 3 0 0.97 1.71 1.07 o -6 3 0 2128.96 2065.52 22.26 o -5 3 0 88.09 127.29 1.70 o -4 3 0 0.72 0.65 0.47 o -3 3 0 238.98 150.19 1.81 o -2 3 0 242.51 293.85 4.36 o -1 3 0 0.23 1.17 0.27 o 0 3 0 1797.06 1869.62 21.52 o 1 3 0 1713.29 1495.38 18.00 o 2 3 0 261.53 323.12 3.86 o 3 3 0 20.38 20.44 0.70 o 4 3 0 257.51 205.83 2.67 o 5 3 0 141.51 136.66 1.84 o 6 3 0 428.15 438.69 4.76 o 7 3 0 25.63 28.12 1.08 o 8 3 0 236.51 241.45 3.23 o -8 4 0 1.54 1.28 1.44 o -7 4 0 114.53 116.17 1.90 o -6 4 0 262.23 289.51 3.51 o -5 4 0 1156.64 1159.17 12.64 o -4 4 0 48.13 73.84 1.34 o -3 4 0 254.18 264.12 4.47 o -2 4 0 693.91 910.28 13.44 o -1 4 0 7.34 17.21 0.46 o 0 4 0 2123.03 2458.06 30.25 o 1 4 0 30.91 47.50 1.27 o 2 4 0 7.68 17.55 0.85 o 3 4 0 17.24 28.97 1.15 o 4 4 0 21.27 22.50 0.77 o 5 4 0 857.58 850.47 10.11 o 6 4 0 25.99 23.73 1.33 o 7 4 0 216.80 206.09 2.65 o 8 4 0 383.17 355.81 4.17 o -8 5 0 335.16 307.27 7.08 o -7 5 0 1.02 2.32 1.06 o -6 5 0 512.20 471.39 6.24 o -5 5 0 1671.72 1604.88 18.78 o -4 5 0 473.87 492.51 6.04 o -3 5 0 434.08 422.39 4.77 o -2 5 0 1835.91 1763.65 19.28 o -1 5 0 787.41 705.02 7.92 o 0 5 0 163.88 155.16 2.16 o 1 5 0 21.49 43.43 2.68 o 2 5 0 271.37 322.22 4.25 o 3 5 0 1273.95 1280.02 13.85 o 4 5 0 339.49 369.04 4.61 o 5 5 0 67.69 74.81 1.49 o 6 5 0 139.03 144.38 2.17 o 7 5 0 61.26 55.01 1.51 o 8 5 0 305.15 281.98 3.51 o -7 6 0 15.88 16.90 1.29 o -6 6 0 306.20 300.35 6.06 o -5 6 0 1078.37 1075.35 15.83 o -4 6 0 184.59 171.67 2.71 o -3 6 0 3.02 1.08 0.63 o -2 6 0 2528.74 2629.09 33.77 o -1 6 0 1114.60 1081.37 13.80 o 0 6 0 1817.91 1840.61 23.84 o 1 6 0 88.58 91.59 1.40 o 2 6 0 768.62 678.63 8.56 o 3 6 0 790.45 815.67 8.98 o 4 6 0 539.64 548.81 7.05 o 5 6 0 204.88 218.81 3.07 o 6 6 0 202.27 216.26 2.90 o 7 6 0 12.87 14.65 1.43 o -6 7 0 1.23 1.98 1.20 o -5 7 0 819.47 869.34 10.01 o -4 7 0 660.88 655.11 6.81 o -3 7 0 352.67 394.51 4.05 o -2 7 0 11.84 6.02 1.07 o -1 7 0 2683.71 2679.53 34.76 o 0 7 0 371.00 365.10 4.61 o 1 7 0 90.37 86.11 2.15 o 2 7 0 701.02 720.23 10.38 o 3 7 0 2650.36 2701.31 29.00 o 4 7 0 0.83 -1.20 0.99 o 5 7 0 3.58 2.42 1.16 o 6 7 0 720.55 732.32 8.35 o 7 7 0 169.49 169.55 2.67 o -6 8 0 196.86 206.37 4.08 o -5 8 0 399.28 377.64 4.38 o -4 8 0 82.95 73.32 1.61 o -3 8 0 131.43 107.91 1.58 o -2 8 0 456.33 485.35 4.92 o -1 8 0 13.86 12.59 0.82 o 0 8 0 861.31 808.78 8.95 o 1 8 0 134.77 130.82 1.90 o 2 8 0 820.01 773.94 9.35 o 3 8 0 227.29 212.31 2.77 o 4 8 0 567.71 613.43 7.60 o 5 8 0 15.86 17.12 1.92 o 6 8 0 13.36 15.21 1.30 o -5 9 0 25.63 25.20 1.55 o -4 9 0 99.10 108.32 1.86 o -3 9 0 171.65 146.97 2.09 o -2 9 0 152.66 154.57 1.98 o -1 9 0 18.70 29.10 1.02 o 0 9 0 19.22 23.86 1.05 o 1 9 0 505.39 518.49 7.03 o 2 9 0 76.56 71.74 1.45 o 3 9 0 1385.78 1451.81 15.98 o 4 9 0 40.78 37.02 1.48 o 5 9 0 81.18 87.62 1.88 o -3 10 0 414.83 425.01 6.09 o -2 10 0 18.49 19.64 1.21 o -1 10 0 42.33 27.41 1.10 o 0 10 0 29.61 26.35 1.33 o 1 10 0 48.93 31.07 1.21 o 2 10 0 53.26 50.81 1.57 o 3 10 0 478.75 505.65 6.57 o 4 10 0 49.01 57.51 2.79 o -1 11 0 152.39 140.65 3.22 o 0 11 0 1.85 2.29 1.15 o 1 11 0 219.44 234.58 3.30 o -3 -10 1 0.52 2.84 1.13 o -2 -10 1 338.89 382.66 4.68 o -1 -10 1 51.69 36.83 1.18 o 0 -10 1 23.14 24.73 1.16 o 1 -10 1 108.79 136.54 2.04 o 2 -10 1 180.80 205.60 3.28 o 3 -10 1 10.05 9.07 1.22 o -5 -9 1 374.40 358.16 4.98 o -4 -9 1 11.38 12.57 1.20 o -3 -9 1 37.18 43.07 1.24 o -2 -9 1 183.32 166.37 2.56 o -1 -9 1 291.79 261.98 3.62 o 0 -9 1 5.53 4.40 0.90 o 1 -9 1 120.66 104.06 2.24 o 2 -9 1 47.91 59.71 1.17 o 3 -9 1 270.16 275.38 3.33 o 4 -9 1 10.25 16.76 1.30 o 5 -9 1 19.74 15.34 1.50 o -6 -8 1 73.44 68.29 2.17 o -5 -8 1 114.78 124.76 2.13 o -4 -8 1 817.32 827.68 9.28 o -3 -8 1 34.42 38.83 1.15 o -2 -8 1 1387.48 1421.45 16.62 o -1 -8 1 109.05 118.36 2.36 o 0 -8 1 1195.17 1178.79 12.06 o 1 -8 1 192.52 190.15 2.61 o 2 -8 1 112.46 124.86 1.70 o 3 -8 1 51.87 44.94 1.08 o 4 -8 1 647.62 647.11 7.33 o 5 -8 1 273.17 282.36 6.10 o 6 -8 1 373.68 365.97 5.76 o -6 -7 1 17.35 18.04 1.18 o -5 -7 1 720.23 760.64 8.55 o -4 -7 1 152.59 159.65 2.44 o -3 -7 1 81.55 66.93 1.18 o -2 -7 1 29.21 26.97 0.86 o -1 -7 1 2925.04 2899.09 35.90 o 0 -7 1 0.41 -0.03 0.59 o 1 -7 1 147.36 155.39 1.81 o 2 -7 1 2079.39 2071.75 18.65 o 3 -7 1 118.16 113.20 1.53 o 4 -7 1 93.50 75.68 1.29 o 5 -7 1 89.16 95.71 2.02 o 6 -7 1 1074.10 1063.90 14.35 o -7 -6 1 559.29 535.41 6.33 o -6 -6 1 19.44 18.34 1.00 o -5 -6 1 6.93 7.63 0.82 o -4 -6 1 917.28 953.11 10.50 o -3 -6 1 1.99 0.79 0.56 o -2 -6 1 195.67 199.54 2.45 o -1 -6 1 222.29 268.52 3.13 o 0 -6 1 3399.58 3315.94 35.33 o 1 -6 1 61.10 73.81 1.29 o 2 -6 1 339.85 342.88 3.30 o 3 -6 1 1200.11 1204.88 14.13 o 4 -6 1 965.90 974.09 9.99 o 5 -6 1 352.38 375.83 5.33 o 6 -6 1 41.19 37.27 1.39 o 7 -6 1 370.66 345.76 4.99 o -8 -5 1 459.61 394.43 4.90 o -7 -5 1 107.57 101.14 1.83 o -6 -5 1 625.41 605.77 6.42 o -5 -5 1 1.41 4.29 0.77 o -4 -5 1 437.25 424.57 5.24 o -3 -5 1 128.65 121.15 1.62 o -2 -5 1 700.95 831.71 9.06 o -1 -5 1 0.82 4.29 0.86 o 0 -5 1 789.42 974.50 12.86 o 1 -5 1 1025.10 923.82 8.85 o 2 -5 1 7.45 8.37 0.57 o 3 -5 1 444.83 397.27 5.50 o 4 -5 1 238.51 251.10 2.83 o 5 -5 1 163.69 176.26 2.71 o 6 -5 1 340.95 344.88 5.50 o 7 -5 1 32.69 44.53 1.39 o 8 -5 1 124.13 118.82 2.36 o -8 -4 1 61.90 59.63 1.50 o -7 -4 1 760.16 758.64 8.01 o -6 -4 1 650.68 637.27 6.72 o -5 -4 1 974.85 978.45 10.70 o -4 -4 1 627.08 616.70 7.37 o -3 -4 1 1157.12 1104.71 11.95 o -2 -4 1 337.24 362.47 4.41 o -1 -4 1 787.59 882.32 10.06 o 0 -4 1 108.74 63.41 0.85 o 1 -4 1 1488.41 1503.64 16.49 o 2 -4 1 1227.36 1337.67 17.43 o 3 -4 1 62.59 73.89 1.17 o 4 -4 1 974.38 868.37 8.57 o 5 -4 1 190.86 160.10 1.87 o 6 -4 1 193.62 209.95 2.40 o 7 -4 1 372.23 339.93 3.64 o 8 -4 1 147.52 135.28 3.01 o -8 -3 1 45.34 46.71 1.43 o -7 -3 1 0.85 1.12 0.86 o -6 -3 1 153.31 136.08 1.82 o -5 -3 1 40.82 39.21 0.79 o -4 -3 1 610.25 612.74 7.28 o -3 -3 1 1072.99 1091.91 12.74 o -2 -3 1 719.25 636.93 6.91 o -1 -3 1 551.84 605.61 6.56 o 0 -3 1 1.63 0.64 0.28 o 1 -3 1 2953.86 2703.39 28.80 o 2 -3 1 324.73 356.32 3.29 o 3 -3 1 4.40 8.44 2.52 o 4 -3 1 3614.58 3833.37 40.97 o 5 -3 1 19.79 14.66 0.72 o 6 -3 1 0.12 0.38 0.71 o 7 -3 1 12.84 9.65 0.95 o 8 -3 1 353.10 346.48 4.33 o -8 -2 1 4.81 2.26 0.96 o -7 -2 1 0.91 4.78 2.59 o -6 -2 1 222.31 198.58 2.38 o -5 -2 1 3017.67 3118.73 31.18 o -4 -2 1 452.98 547.19 6.11 o -3 -2 1 776.33 753.50 8.80 o -2 -2 1 246.06 216.95 2.44 o -1 -2 1 33.05 48.28 0.82 o 0 -2 1 508.97 539.25 5.09 o 1 -2 1 3598.26 3884.93 63.45 o 2 -2 1 607.04 503.68 4.80 o 3 -2 1 0.11 2.95 0.62 o 4 -2 1 1988.39 2125.01 21.29 o 5 -2 1 919.10 890.94 9.21 o 6 -2 1 263.62 259.23 2.73 o 7 -2 1 187.43 222.93 3.54 o 8 -2 1 74.80 64.42 1.54 o -8 -1 1 307.81 292.50 3.68 o -7 -1 1 2.70 3.55 0.77 o -6 -1 1 211.09 213.33 2.67 o -5 -1 1 2026.93 2015.19 20.22 o -4 -1 1 6656.75 6702.48 77.21 o -3 -1 1 5467.06 5441.65 108.08 o -1 -1 1 1473.06 1618.93 20.44 o 0 -1 1 1441.09 1345.31 45.25 o 2 -1 1 556.33 558.65 5.61 o 3 -1 1 1703.75 1630.00 17.43 o 4 -1 1 1563.80 1513.96 15.20 o 5 -1 1 222.51 194.38 2.46 o 6 -1 1 126.83 112.17 1.53 o 7 -1 1 0.71 0.09 0.83 o 8 -1 1 895.63 852.57 8.90 o 9 -1 1 26.05 25.11 1.38 o -9 0 1 259.93 241.02 3.34 o -8 0 1 50.30 50.30 1.28 o -7 0 1 6.03 5.40 0.96 o -6 0 1 107.03 103.93 1.83 o -5 0 1 427.39 442.25 4.96 o -4 0 1 21.41 42.13 0.94 o -3 0 1 713.53 860.17 9.28 o -1 0 1 97.86 76.47 0.86 o 2 0 1 1647.64 1505.07 14.14 o 3 0 1 31.18 27.44 0.48 o 4 0 1 152.24 141.28 1.79 o 5 0 1 935.99 929.05 9.44 o 6 0 1 27.15 30.75 0.87 o 7 0 1 53.11 58.66 1.46 o 8 0 1 23.37 25.73 1.12 o 9 0 1 580.57 599.49 7.01 o -8 1 1 731.53 712.24 8.04 o -7 1 1 13.24 17.78 0.96 o -6 1 1 4.40 5.98 0.74 o -5 1 1 352.55 347.21 3.94 o -4 1 1 4082.21 4182.01 48.18 o -3 1 1 1154.46 1197.88 12.03 o -2 1 1 1872.75 1877.29 23.69 o 0 1 1 714.04 719.75 10.13 o 2 1 1 866.72 990.16 10.60 o 3 1 1 477.44 372.28 4.10 o 4 1 1 140.29 133.57 1.89 o 5 1 1 131.99 119.88 1.41 o 6 1 1 1001.11 977.99 10.01 o 7 1 1 387.68 345.56 3.74 o 8 1 1 75.26 67.24 1.53 o 9 1 1 155.92 124.10 2.26 o -8 2 1 224.44 204.34 3.08 o -7 2 1 123.17 130.86 1.91 o -6 2 1 661.99 646.27 8.67 o -5 2 1 515.31 430.70 4.82 o -4 2 1 503.35 469.29 5.21 o -3 2 1 69.41 69.09 1.02 o -2 2 1 3162.74 2830.28 39.96 o -1 2 1 53.35 71.41 1.01 o 1 2 1 44.93 56.04 0.85 o 2 2 1 1450.61 1407.91 16.23 o 3 2 1 467.32 414.60 5.45 o 4 2 1 721.40 684.59 8.31 o 5 2 1 314.26 260.98 2.70 o 6 2 1 1295.74 1289.59 12.38 o 7 2 1 1451.62 1513.71 16.48 o 8 2 1 0.23 -0.21 1.03 o 9 2 1 42.43 51.48 1.68 o -8 3 1 1219.96 1137.26 14.34 o -7 3 1 112.51 97.73 1.82 o -6 3 1 115.37 103.80 1.56 o -5 3 1 373.60 419.18 4.76 o -4 3 1 304.42 357.02 4.04 o -3 3 1 292.45 345.48 4.56 o -2 3 1 10.85 10.21 0.49 o -1 3 1 2155.08 2045.64 28.86 o 0 3 1 127.42 145.36 3.51 o 1 3 1 3097.77 3163.08 44.44 o 2 3 1 26.46 11.49 0.67 o 3 3 1 4805.24 4695.11 59.17 o 4 3 1 1259.42 1333.87 17.05 o 5 3 1 0.57 1.47 0.72 o 6 3 1 1.66 0.94 0.76 o 7 3 1 167.79 151.43 2.07 o 8 3 1 87.91 88.39 1.65 o -8 4 1 281.78 256.98 5.07 o -7 4 1 947.39 888.96 16.31 o -6 4 1 19.47 28.62 1.00 o -5 4 1 27.71 25.31 0.81 o -4 4 1 302.16 248.20 3.38 o -3 4 1 81.59 118.38 2.06 o -2 4 1 130.24 162.15 2.44 o -1 4 1 0.56 5.56 1.03 o 0 4 1 3890.12 3870.29 54.55 o 1 4 1 817.38 851.75 12.96 o 2 4 1 145.17 167.37 2.49 o 3 4 1 695.41 627.88 7.45 o 4 4 1 966.76 890.51 11.51 o 5 4 1 355.35 358.48 4.51 o 6 4 1 20.69 19.82 0.93 o 7 4 1 1405.11 1396.14 14.34 o 8 4 1 25.28 28.09 1.28 o -8 5 1 131.87 117.07 3.02 o -7 5 1 255.00 280.15 5.26 o -6 5 1 477.36 490.25 10.28 o -5 5 1 63.55 68.10 3.48 o -4 5 1 348.87 342.77 4.73 o -3 5 1 130.18 107.04 1.81 o -2 5 1 646.71 687.88 7.55 o -1 5 1 167.72 126.83 1.72 o 0 5 1 0.71 5.74 0.53 o 1 5 1 4376.82 4317.81 65.76 o 2 5 1 2075.84 2210.69 29.62 o 3 5 1 404.12 382.29 4.66 o 4 5 1 264.24 260.28 3.74 o 5 5 1 161.57 167.25 2.40 o 6 5 1 108.94 106.66 1.79 o 7 5 1 83.44 92.53 1.73 o 8 5 1 779.23 709.33 7.67 o -7 6 1 783.80 795.27 9.93 o -6 6 1 159.40 152.09 3.10 o -5 6 1 336.65 307.37 4.31 o -4 6 1 506.34 520.31 6.39 o -3 6 1 875.16 841.08 10.01 o -2 6 1 2248.80 2337.85 28.71 o -1 6 1 7.11 3.62 0.58 o 0 6 1 1276.79 1214.03 15.67 o 1 6 1 114.86 139.92 2.82 o 2 6 1 494.25 488.02 7.33 o 3 6 1 659.66 698.11 8.31 o 4 6 1 1921.96 1953.00 24.90 o 5 6 1 51.55 55.35 1.71 o 6 6 1 2.24 2.72 1.05 o 7 6 1 905.03 882.80 9.31 o -6 7 1 232.47 231.02 3.21 o -5 7 1 2.23 1.04 0.98 o -4 7 1 19.84 19.42 0.88 o -3 7 1 587.65 567.58 7.33 o -2 7 1 1102.12 1059.44 19.62 o -1 7 1 52.90 46.39 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