#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:11:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181150 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222980.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_2222980_Fobs loop_ _publ_author_name 'Liu, Hai-Xing' _publ_section_title ; Aqua(2,2'-bipyridine)trifluoridochromium(III) dihydrate ; _journal_coeditor_code BR2114 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1093 _journal_volume 65 _journal_year 2009 _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 112.350 _cell_angle_gamma 90.000 _cell_length_a 9.0100 _cell_length_b 7.4170 _cell_length_c 20.7590 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file br2114Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.91 _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 1 0 0 394.57 516.36 10.87 o 2 0 0 5367.48 6665.22 80.39 o 3 0 0 101.39 249.37 8.65 o 4 0 0 1127.90 1009.96 13.80 o 5 0 0 1023.05 962.54 17.13 o 6 0 0 6641.26 6467.94 58.55 o 7 0 0 323.60 355.97 12.43 o 8 0 0 357.31 387.60 16.91 o 9 0 0 105.63 115.03 11.85 o 1 1 0 13102.00 12292.19 93.04 o 2 1 0 4085.14 3589.06 22.97 o 3 1 0 5.25 -1.89 1.26 o 4 1 0 638.37 506.54 11.26 o 5 1 0 2391.18 2464.41 22.46 o 6 1 0 254.21 258.58 8.91 o 7 1 0 970.02 879.12 17.46 o 8 1 0 542.88 530.37 12.66 o 9 1 0 149.17 153.71 10.86 o 0 2 0 14739.06 14275.41 155.37 o 1 2 0 534.54 771.37 11.30 o 2 2 0 243.00 334.80 9.77 o 3 2 0 105.77 215.26 5.46 o 4 2 0 18.81 17.02 3.12 o 5 2 0 678.66 673.80 13.07 o 6 2 0 2311.07 2273.89 27.42 o 7 2 0 1994.29 1920.15 30.86 o 8 2 0 7.18 4.22 3.39 o 9 2 0 321.48 352.29 10.53 o 1 3 0 2432.07 2327.87 35.89 o 2 3 0 1246.95 1208.73 16.48 o 3 3 0 7.86 7.40 2.92 o 4 3 0 13.53 7.86 2.72 o 5 3 0 1518.60 1465.47 27.67 o 6 3 0 1097.56 1054.13 21.38 o 7 3 0 521.29 546.73 16.45 o 8 3 0 212.80 220.38 12.01 o 9 3 0 164.30 164.25 14.23 o 0 4 0 6259.58 6466.61 173.44 o 1 4 0 1050.43 1077.88 14.29 o 2 4 0 167.79 128.99 8.66 o 3 4 0 2165.42 2193.15 27.43 o 4 4 0 320.03 313.01 10.52 o 5 4 0 2.08 -1.55 2.41 o 6 4 0 131.05 146.33 9.40 o 7 4 0 737.88 738.43 19.80 o 8 4 0 37.05 21.94 6.20 o 1 5 0 971.19 968.93 18.10 o 2 5 0 639.25 610.58 13.67 o 3 5 0 313.65 313.38 10.57 o 4 5 0 86.55 105.25 7.61 o 5 5 0 193.84 214.16 10.75 o 6 5 0 5.41 6.05 3.64 o 7 5 0 240.12 242.71 17.17 o 8 5 0 28.60 26.51 6.23 o 0 6 0 320.94 346.51 20.90 o 1 6 0 31.78 18.06 4.82 o 2 6 0 203.78 157.08 15.48 o 3 6 0 6.22 9.55 4.42 o 4 6 0 96.31 90.61 10.43 o 5 6 0 34.99 32.87 7.35 o 6 6 0 54.37 62.49 10.00 o 7 6 0 46.26 40.23 19.07 o 1 7 0 3.26 7.88 4.98 o 2 7 0 1.81 2.53 3.76 o 3 7 0 1.44 6.96 4.61 o 4 7 0 37.99 42.31 8.35 o 5 7 0 77.02 66.88 10.41 o 6 7 0 102.82 89.64 12.48 o 0 8 0 39.23 37.12 11.14 o 1 8 0 26.05 23.02 6.64 o 2 8 0 45.12 44.11 8.57 o 3 8 0 51.14 35.94 8.09 o 4 8 0 81.88 69.55 11.17 o -10 1 1 8.44 6.23 5.36 o -9 1 1 80.79 94.15 6.95 o -8 1 1 5.16 2.75 3.79 o -7 1 1 98.89 118.26 8.70 o -6 1 1 729.08 753.37 14.83 o -5 1 1 63.75 52.99 4.45 o -4 1 1 689.09 728.21 26.04 o -3 1 1 1157.53 1365.69 14.79 o -2 1 1 201.98 245.72 5.75 o -1 1 1 415.98 532.70 11.01 o 0 1 1 1038.97 1031.34 18.84 o 1 1 1 4.96 3.03 1.02 o 2 1 1 1676.99 1645.08 13.02 o 3 1 1 3176.35 3306.33 23.12 o 4 1 1 126.05 164.11 5.07 o 5 1 1 404.24 339.84 7.86 o 6 1 1 0.14 3.50 2.69 o 7 1 1 78.04 72.87 6.25 o 8 1 1 326.68 331.31 10.16 o 9 1 1 39.28 34.52 10.28 o -9 2 1 25.80 27.96 7.49 o -8 2 1 204.87 185.99 9.75 o -7 2 1 1.01 -1.68 2.52 o -6 2 1 381.09 370.39 10.71 o -5 2 1 156.54 158.58 6.84 o -4 2 1 1793.31 1721.31 19.60 o -3 2 1 25.13 44.50 3.94 o -2 2 1 194.83 236.78 6.15 o -1 2 1 5973.46 6587.92 57.60 o 0 2 1 11281.94 11471.01 107.74 o 1 2 1 1555.37 1978.91 16.75 o 2 2 1 0.52 3.67 2.26 o 3 2 1 123.45 154.79 4.77 o 4 2 1 349.61 344.86 9.11 o 5 2 1 0.59 1.08 1.92 o 6 2 1 924.11 898.02 16.65 o 7 2 1 165.95 148.58 8.18 o 8 2 1 26.96 30.24 4.96 o 9 2 1 186.77 179.33 14.90 o -9 3 1 301.93 307.49 15.00 o -8 3 1 157.21 171.22 11.09 o -7 3 1 838.41 828.76 29.98 o -6 3 1 47.04 36.82 5.28 o -5 3 1 94.82 63.08 5.84 o -4 3 1 539.71 443.54 11.64 o -3 3 1 378.95 449.64 10.55 o -2 3 1 263.53 263.66 7.29 o -1 3 1 2166.17 2200.27 31.45 o 0 3 1 1369.86 1505.22 15.47 o 1 3 1 819.11 838.72 12.28 o 2 3 1 14.41 28.72 3.92 o 3 3 1 640.05 638.68 11.60 o 4 3 1 1055.75 924.43 16.57 o 5 3 1 333.04 334.88 9.65 o 6 3 1 834.05 825.48 16.43 o 7 3 1 111.96 127.77 9.40 o 8 3 1 256.61 275.95 11.42 o 9 3 1 0.72 0.81 4.86 o -8 4 1 5.12 4.86 3.99 o -7 4 1 532.88 498.61 16.17 o -6 4 1 224.23 200.77 10.54 o -5 4 1 1.52 8.81 3.32 o -4 4 1 542.12 585.87 24.91 o -3 4 1 1170.48 1237.93 35.75 o -2 4 1 265.72 258.51 10.98 o -1 4 1 3721.56 3621.97 27.64 o 0 4 1 3366.56 3408.68 25.94 o 1 4 1 39.46 42.00 4.31 o 2 4 1 2283.98 2132.04 28.57 o 3 4 1 2893.38 2719.43 31.53 o 4 4 1 42.08 26.40 4.27 o 5 4 1 478.78 527.28 19.95 o 6 4 1 567.20 618.16 27.02 o 7 4 1 5.37 7.40 3.75 o 8 4 1 3.21 3.45 5.01 o -8 5 1 197.27 231.19 13.67 o -7 5 1 176.72 198.21 16.95 o -6 5 1 360.00 385.67 15.07 o -5 5 1 58.00 37.48 6.94 o -4 5 1 11.77 24.44 4.41 o -3 5 1 2312.89 2513.18 56.73 o -2 5 1 2372.36 2431.02 28.85 o -1 5 1 1200.25 1169.83 18.32 o 0 5 1 13.21 16.00 4.18 o 1 5 1 910.36 951.03 16.75 o 2 5 1 669.46 718.71 15.19 o 3 5 1 270.86 244.21 16.84 o 4 5 1 519.93 451.65 13.82 o 5 5 1 817.40 807.05 19.59 o 6 5 1 0.69 -0.37 3.53 o 7 5 1 184.57 226.28 14.90 o -7 6 1 840.41 880.16 30.59 o -6 6 1 107.32 103.52 11.93 o -5 6 1 125.29 136.51 16.94 o -4 6 1 207.67 193.72 13.63 o -3 6 1 524.28 539.79 19.81 o -2 6 1 121.99 100.82 9.59 o -1 6 1 133.54 144.30 10.80 o 0 6 1 333.31 326.57 39.08 o 1 6 1 41.75 51.38 7.30 o 2 6 1 5.34 4.66 4.04 o 3 6 1 422.48 479.16 18.77 o 4 6 1 4.57 7.66 4.36 o 5 6 1 72.62 60.88 9.32 o 6 6 1 471.17 477.75 21.26 o 7 6 1 40.31 45.40 12.00 o -6 7 1 210.95 226.76 17.87 o -5 7 1 184.42 200.05 15.76 o -4 7 1 7.70 7.06 9.34 o -3 7 1 360.88 331.53 17.06 o -2 7 1 675.65 701.82 24.21 o -1 7 1 143.03 121.32 11.22 o 0 7 1 22.12 21.46 5.75 o 1 7 1 361.14 362.38 16.91 o 2 7 1 165.29 170.36 27.22 o 3 7 1 124.63 102.91 11.30 o 4 7 1 364.11 346.67 18.33 o 5 7 1 243.15 239.40 17.09 o -4 8 1 455.33 479.76 62.39 o -3 8 1 211.81 243.49 20.07 o -2 8 1 5.92 9.26 5.29 o -1 8 1 599.93 643.15 35.63 o 0 8 1 650.57 663.22 25.18 o 1 8 1 6.77 0.47 4.61 o 2 8 1 670.23 705.27 26.13 o 3 8 1 478.36 546.73 25.90 o -10 0 2 412.19 437.93 21.18 o -9 0 2 0.00 3.30 3.55 o -8 0 2 667.20 725.87 21.81 o -7 0 2 168.28 185.82 11.42 o -6 0 2 302.52 300.05 12.14 o -5 0 2 878.16 802.56 13.67 o -4 0 2 6608.76 6128.54 80.00 o -3 0 2 1775.41 1875.40 25.30 o -2 0 2 2475.86 2438.63 26.17 o -1 0 2 22369.29 22595.95 243.93 o 1 0 2 1557.62 1767.07 17.04 o 2 0 2 8321.04 8830.17 58.70 o 3 0 2 1964.64 2060.60 17.87 o 4 0 2 1213.11 1108.80 13.41 o 5 0 2 4450.39 4292.87 52.54 o 6 0 2 4036.33 3831.46 41.66 o 7 0 2 343.48 359.50 15.34 o 8 0 2 4.78 6.83 4.95 o 9 0 2 58.32 107.00 18.44 o -10 1 2 67.01 65.89 6.61 o -9 1 2 512.03 531.56 15.67 o -8 1 2 145.95 149.79 9.31 o -7 1 2 80.61 92.99 6.80 o -6 1 2 2651.98 2706.51 29.72 o -5 1 2 720.18 596.71 13.63 o -4 1 2 385.30 496.79 10.38 o -3 1 2 4022.92 3704.23 37.83 o -2 1 2 4443.20 4051.43 37.50 o -1 1 2 705.39 692.12 10.42 o 0 1 2 19206.10 19577.78 146.68 o 1 1 2 1247.33 1141.97 10.20 o 2 1 2 26.31 13.66 1.54 o 3 1 2 32.25 37.45 2.56 o 4 1 2 2472.09 2587.52 18.78 o 5 1 2 480.22 506.83 9.62 o 6 1 2 5317.70 4871.95 49.02 o 7 1 2 119.56 115.56 6.34 o 8 1 2 775.55 798.42 15.52 o 9 1 2 9.54 11.21 5.98 o -9 2 2 17.24 21.24 5.44 o -8 2 2 485.44 485.95 17.46 o -7 2 2 1737.06 1695.56 24.97 o -6 2 2 0.10 2.74 2.38 o -5 2 2 628.74 617.05 14.18 o -4 2 2 333.68 294.41 8.89 o -3 2 2 7.38 20.02 4.31 o -2 2 2 1059.32 805.03 9.91 o -1 2 2 30592.91 29919.16 181.59 o 0 2 2 2875.22 3759.61 25.71 o 1 2 2 4917.37 5389.02 34.94 o 2 2 2 122.64 171.33 5.09 o 3 2 2 256.27 245.05 5.85 o 4 2 2 207.38 201.62 6.00 o 5 2 2 2139.83 2085.23 21.57 o 6 2 2 1451.06 1505.70 22.48 o 7 2 2 0.01 0.13 2.52 o 8 2 2 116.88 112.77 10.15 o 9 2 2 214.42 215.88 17.52 o -9 3 2 273.00 249.38 13.51 o -8 3 2 104.11 78.44 8.99 o -7 3 2 730.13 722.11 18.73 o -6 3 2 1441.69 1526.18 25.73 o -5 3 2 4.86 3.31 2.59 o -4 3 2 74.42 105.04 6.21 o -3 3 2 3111.51 2973.76 30.22 o -2 3 2 503.70 487.11 9.62 o -1 3 2 4480.83 4565.48 37.75 o 0 3 2 3953.81 3746.16 31.74 o 1 3 2 4978.95 4589.92 33.74 o 2 3 2 2283.14 2218.50 21.76 o 3 3 2 7.91 1.50 2.21 o 4 3 2 570.80 593.50 10.82 o 5 3 2 341.53 346.89 9.27 o 6 3 2 409.63 364.67 10.16 o 7 3 2 672.78 723.09 16.57 o 8 3 2 291.24 307.69 13.88 o -9 4 2 1.85 4.96 4.76 o -8 4 2 38.73 31.81 6.01 o -7 4 2 536.01 541.47 20.83 o -6 4 2 0.67 1.25 3.24 o -5 4 2 306.13 306.37 11.17 o -4 4 2 38.83 26.17 3.95 o -3 4 2 799.22 795.16 17.92 o -2 4 2 904.49 913.42 14.72 o -1 4 2 10074.78 10069.33 69.86 o 0 4 2 61.60 91.52 3.56 o 1 4 2 13.60 26.88 3.21 o 2 4 2 535.31 492.98 10.71 o 3 4 2 1393.45 1471.90 20.06 o 4 4 2 452.96 465.25 11.95 o 5 4 2 889.09 891.48 19.44 o 6 4 2 527.89 564.59 16.77 o 7 4 2 0.96 1.08 3.27 o 8 4 2 27.29 34.24 7.48 o -8 5 2 251.26 268.04 18.08 o -7 5 2 107.46 108.23 11.89 o -6 5 2 86.64 77.09 9.77 o -5 5 2 424.62 378.11 16.85 o -4 5 2 759.66 697.47 24.92 o -3 5 2 48.01 47.52 17.79 o -2 5 2 1304.26 1318.65 27.47 o -1 5 2 131.52 125.80 6.51 o 0 5 2 81.09 65.39 6.04 o 1 5 2 458.69 422.42 11.19 o 2 5 2 50.15 53.51 8.23 o 3 5 2 221.73 194.32 8.96 o 4 5 2 474.19 447.88 13.92 o 5 5 2 49.88 45.43 6.15 o 6 5 2 308.66 292.93 12.72 o 7 5 2 97.44 112.20 11.91 o -7 6 2 36.28 35.45 8.50 o -6 6 2 0.02 2.56 8.26 o -5 6 2 29.14 24.59 6.40 o -4 6 2 180.98 136.66 18.71 o -3 6 2 258.66 229.75 13.08 o -2 6 2 8.82 4.79 3.66 o -1 6 2 46.26 47.33 7.03 o 0 6 2 28.95 25.53 5.49 o 1 6 2 103.68 76.82 8.57 o 2 6 2 113.06 91.75 9.38 o 3 6 2 110.58 109.74 11.49 o 4 6 2 0.01 6.22 4.11 o 5 6 2 31.73 23.78 7.10 o 6 6 2 47.33 44.20 8.58 o -6 7 2 10.98 10.70 6.39 o -5 7 2 17.64 12.62 5.99 o -4 7 2 97.35 108.49 14.74 o -3 7 2 37.77 44.86 7.96 o -2 7 2 4.92 5.49 4.70 o -1 7 2 51.62 47.29 7.69 o 0 7 2 36.41 34.19 6.63 o 1 7 2 21.73 13.51 4.92 o 2 7 2 10.00 13.95 5.34 o 3 7 2 186.10 172.76 24.23 o 4 7 2 246.45 247.05 16.62 o 5 7 2 78.39 67.05 10.54 o -4 8 2 3.23 11.50 6.09 o -3 8 2 0.66 5.85 5.18 o -2 8 2 28.31 21.71 6.95 o -1 8 2 7.35 7.20 4.90 o 0 8 2 122.62 114.69 13.27 o 1 8 2 11.02 8.57 4.92 o 2 8 2 7.72 18.01 6.30 o 3 8 2 36.18 34.67 8.15 o -10 1 3 83.87 72.33 6.78 o -9 1 3 56.03 48.98 6.29 o -8 1 3 17.57 10.15 4.36 o -7 1 3 5.62 4.41 2.73 o -6 1 3 31.75 39.78 4.41 o -5 1 3 626.10 581.60 13.80 o -4 1 3 4823.81 4776.95 32.80 o -3 1 3 102.59 180.67 5.94 o -2 1 3 1240.48 1519.27 15.67 o -1 1 3 66.50 74.76 7.52 o 0 1 3 2487.51 2830.59 18.71 o 1 1 3 1314.98 1271.02 9.94 o 2 1 3 1524.49 1532.51 12.84 o 3 1 3 151.44 117.08 3.97 o 4 1 3 1981.15 2046.04 23.31 o 5 1 3 1219.16 1162.02 14.88 o 6 1 3 107.58 114.48 5.30 o 7 1 3 1.95 1.57 2.17 o 8 1 3 165.34 166.32 14.51 o 9 1 3 1.09 4.23 5.80 o -10 2 3 44.05 61.77 7.30 o -9 2 3 56.24 62.81 7.85 o -8 2 3 697.05 649.49 18.63 o -7 2 3 124.96 104.09 12.41 o -6 2 3 56.00 35.10 6.52 o -5 2 3 28.99 30.65 4.23 o -4 2 3 0.98 0.07 1.79 o -3 2 3 3337.40 3256.90 37.09 o -2 2 3 1125.44 947.78 10.67 o -1 2 3 2041.34 2328.90 18.83 o 0 2 3 504.47 685.73 9.55 o 1 2 3 500.91 739.53 9.59 o 2 2 3 82.77 131.49 5.51 o 3 2 3 458.23 538.99 10.23 o 4 2 3 236.59 236.42 6.56 o 5 2 3 726.24 756.71 12.49 o 6 2 3 163.48 158.88 7.64 o 7 2 3 10.52 17.15 3.99 o 8 2 3 85.99 80.36 25.69 o 9 2 3 8.82 11.90 7.03 o -9 3 3 328.39 334.84 21.95 o -8 3 3 42.52 42.04 6.69 o -7 3 3 7.16 2.94 3.47 o -6 3 3 299.77 301.52 11.36 o -5 3 3 155.09 154.70 8.01 o -4 3 3 833.64 902.92 16.40 o -3 3 3 2894.28 2905.08 29.43 o -2 3 3 3970.93 4148.58 44.24 o -1 3 3 3529.12 3989.01 30.30 o 0 3 3 1513.29 1591.07 16.55 o 1 3 3 186.21 191.62 7.88 o 2 3 3 783.28 665.26 11.16 o 3 3 3 1016.77 897.51 12.39 o 4 3 3 235.16 204.33 6.64 o 5 3 3 27.40 23.01 4.52 o 6 3 3 767.94 767.55 15.96 o 7 3 3 2.11 1.93 3.99 o 8 3 3 8.75 7.15 6.67 o -9 4 3 59.10 49.51 8.53 o -8 4 3 141.75 149.00 10.86 o -7 4 3 328.60 339.74 13.58 o -6 4 3 23.21 27.28 5.27 o -5 4 3 327.40 352.52 17.18 o -4 4 3 497.64 587.65 13.92 o -3 4 3 340.37 315.46 9.28 o -2 4 3 1048.85 801.34 21.87 o -1 4 3 15840.51 15417.28 92.41 o 0 4 3 209.08 273.41 7.44 o 1 4 3 109.97 89.80 8.05 o 2 4 3 1723.64 1814.39 21.46 o 3 4 3 7.93 13.51 3.12 o 4 4 3 913.85 874.26 16.26 o 5 4 3 1872.20 1901.44 27.38 o 6 4 3 2.28 0.99 2.96 o 7 4 3 0.85 6.72 7.03 o 8 4 3 222.93 265.20 18.42 o -8 5 3 98.57 74.12 14.85 o -7 5 3 243.60 243.70 15.91 o -6 5 3 75.67 80.13 11.44 o -5 5 3 171.48 159.67 12.18 o -4 5 3 798.96 822.72 23.68 o -3 5 3 1787.41 1741.44 33.73 o -2 5 3 770.10 723.13 15.20 o -1 5 3 885.03 905.26 16.52 o 0 5 3 914.76 951.37 16.81 o 1 5 3 156.68 185.17 7.21 o 2 5 3 65.64 53.06 5.76 o 3 5 3 2397.09 2308.31 28.16 o 4 5 3 593.92 613.40 14.85 o 5 5 3 9.52 6.36 3.72 o 6 5 3 108.55 140.04 10.08 o 7 5 3 355.85 369.76 18.43 o -7 6 3 190.30 180.50 15.83 o -6 6 3 14.59 16.02 6.12 o -5 6 3 345.75 399.31 18.60 o -4 6 3 45.43 38.49 7.23 o -3 6 3 61.46 69.80 8.13 o -2 6 3 388.10 430.97 14.90 o -1 6 3 675.90 703.32 15.73 o 0 6 3 38.72 28.75 4.12 o 1 6 3 30.23 23.20 8.22 o 2 6 3 153.69 145.79 8.53 o 3 6 3 0.86 -2.45 2.71 o 4 6 3 259.95 293.38 12.39 o 5 6 3 405.71 417.38 15.17 o 6 6 3 180.02 192.60 14.62 o -6 7 3 115.49 118.09 13.77 o -5 7 3 3.73 10.65 8.21 o -4 7 3 235.78 281.40 27.49 o -3 7 3 582.94 653.23 23.88 o -2 7 3 555.02 579.80 42.64 o -1 7 3 250.76 245.06 14.16 o 0 7 3 136.46 126.49 12.22 o 1 7 3 104.71 108.04 10.85 o 2 7 3 85.81 101.69 10.90 o 3 7 3 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