#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:28:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181170 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/49/2224926.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_2224926_Fobs loop_ _publ_author_name 'Liu, Hai-Xing' _publ_section_title ; Tris(1,10-phenanthroline)nickel(II) dichromate tetrahydrate ; _journal_coeditor_code CV2680 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m144 _journal_volume 66 _journal_year 2010 _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 105.274 _cell_angle_gamma 90.000 _cell_length_a 26.8991 _cell_length_b 17.8121 _cell_length_c 17.3656 _exptl_crystal_F_000 3632.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file cv2680Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090805e in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 723.61 _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 2 0 0 354072.34 215263.33 3176.75 o 4 0 0 6946.14 4030.49 259.62 o 6 0 0 193540.09 167917.80 14183.93 o 8 0 0 97698.70 134519.08 5207.93 o 10 0 0 8221.42 13216.29 630.11 o 12 0 0 23767.86 25001.16 892.27 o 14 0 0 3529.25 4775.11 531.82 o 16 0 0 1167.15 1218.46 453.61 o 18 0 0 5666.84 5712.71 609.46 o 20 0 0 23747.23 25579.83 1153.93 o 22 0 0 14800.93 16510.44 1380.37 o 24 0 0 338.90 330.01 733.76 o 26 0 0 1268.37 2270.23 1403.13 o 28 0 0 56.80 -930.16 1229.71 o 30 0 0 184.24 898.63 1387.36 o 1 1 0 100113.27 26756.74 1463.45 o 3 1 0 8176.92 999.39 142.61 o 5 1 0 364.68 739.18 201.58 o 7 1 0 6251.60 3282.08 230.78 o 9 1 0 29173.55 31427.46 1108.27 o 11 1 0 35627.40 38676.54 985.90 o 13 1 0 1880.87 2342.38 294.26 o 15 1 0 509.28 -82.12 240.56 o 17 1 0 32.00 -35.71 288.04 o 19 1 0 418.18 332.63 306.32 o 21 1 0 872.57 484.59 419.13 o 23 1 0 25.78 -636.27 424.18 o 25 1 0 21.20 271.04 647.29 o 27 1 0 496.68 370.49 869.53 o 29 1 0 222.92 356.37 796.86 o 31 1 0 585.68 1511.36 822.91 o 0 2 0 42795.40 20477.97 464.64 o 2 2 0 2096.81 6283.23 239.16 o 4 2 0 33281.62 40130.41 1608.93 o 6 2 0 195.73 126.20 228.61 o 8 2 0 5690.69 6079.57 358.86 o 10 2 0 1626.92 1711.82 229.01 o 12 2 0 11629.01 12727.48 469.09 o 14 2 0 13453.51 14822.22 639.64 o 16 2 0 2061.50 2645.65 317.58 o 18 2 0 207.71 59.29 288.52 o 20 2 0 628.45 268.19 346.25 o 22 2 0 202.33 71.11 451.50 o 24 2 0 1.32 116.11 538.64 o 26 2 0 4.01 12.71 669.59 o 28 2 0 105.11 -86.30 839.35 o 30 2 0 373.83 146.58 792.89 o 1 3 0 38833.58 54107.02 790.56 o 3 3 0 188584.56 174035.09 8872.38 o 5 3 0 52287.07 56196.82 1388.22 o 7 3 0 459.11 593.11 213.77 o 9 3 0 13944.29 9906.79 554.34 o 11 3 0 44254.51 50840.39 1025.09 o 13 3 0 60.77 32.85 206.79 o 15 3 0 11138.85 10051.69 465.45 o 17 3 0 625.46 296.22 263.92 o 19 3 0 10477.81 11620.06 673.29 o 21 3 0 71.34 164.81 353.32 o 23 3 0 3979.24 6550.86 1068.27 o 25 3 0 1563.34 2391.88 705.05 o 27 3 0 451.68 1536.73 752.42 o 29 3 0 87.40 400.79 923.46 o 0 4 0 34637.06 35664.11 2278.11 o 2 4 0 193250.78 181841.23 16729.75 o 4 4 0 76891.20 65398.99 1638.40 o 6 4 0 449.28 931.34 236.24 o 8 4 0 4227.33 5302.95 411.87 o 10 4 0 2267.01 1195.93 264.98 o 12 4 0 1845.01 1291.48 290.04 o 14 4 0 4963.35 4475.50 341.95 o 16 4 0 5116.88 4922.16 363.24 o 18 4 0 256.37 51.39 385.85 o 20 4 0 8161.33 8054.61 630.57 o 22 4 0 3531.51 3253.13 502.08 o 24 4 0 347.39 373.04 505.49 o 26 4 0 140.86 327.05 556.08 o 28 4 0 299.13 1206.94 837.13 o 30 4 0 158.64 851.34 1024.76 o 1 5 0 40898.89 57339.34 1092.27 o 3 5 0 9354.00 8095.38 484.90 o 5 5 0 230.51 156.53 264.18 o 7 5 0 24456.37 22693.77 1130.76 o 9 5 0 1566.34 1046.34 295.81 o 11 5 0 5579.29 4160.87 353.24 o 13 5 0 4520.14 3691.01 370.47 o 15 5 0 5660.06 4830.20 418.40 o 17 5 0 244.82 154.76 370.37 o 19 5 0 997.65 718.44 467.56 o 21 5 0 9.09 170.08 374.09 o 23 5 0 2182.69 2085.84 535.17 o 25 5 0 79.29 273.41 632.92 o 27 5 0 7.79 -357.67 715.93 o 29 5 0 50.55 3689.12 1749.97 o 0 6 0 22564.68 30259.56 977.03 o 2 6 0 6198.51 7787.13 409.86 o 4 6 0 1409.24 1398.71 408.97 o 6 6 0 103.36 318.78 312.12 o 8 6 0 23351.50 20048.05 1647.50 o 10 6 0 281.51 526.35 259.57 o 12 6 0 36959.40 38947.63 1552.21 o 14 6 0 13425.72 13258.76 587.79 o 16 6 0 6962.81 8408.53 678.99 o 18 6 0 3957.52 3918.96 564.83 o 20 6 0 960.62 798.87 447.22 o 22 6 0 1291.03 1150.70 541.32 o 24 6 0 119.98 448.32 576.35 o 26 6 0 417.72 856.00 688.69 o 28 6 0 200.94 -123.72 728.59 o 1 7 0 23233.77 17943.72 576.09 o 3 7 0 31555.72 35133.05 992.70 o 5 7 0 9731.37 8606.80 588.63 o 7 7 0 2834.42 4189.96 407.42 o 9 7 0 14.17 32.99 289.50 o 11 7 0 28.79 -64.11 294.30 o 13 7 0 458.60 242.43 283.34 o 15 7 0 17.02 -302.46 359.54 o 17 7 0 2043.79 1904.67 453.39 o 19 7 0 6243.21 6539.01 650.70 o 21 7 0 1107.79 1149.12 513.33 o 23 7 0 283.51 287.64 692.08 o 25 7 0 468.12 -5.26 827.69 o 27 7 0 0.59 482.86 851.34 o 29 7 0 54.73 851.34 1056.29 o 0 8 0 5095.10 3377.02 638.50 o 2 8 0 1927.62 1041.31 305.16 o 4 8 0 66074.13 63229.66 1714.41 o 6 8 0 7780.38 6450.58 555.81 o 8 8 0 16157.16 16226.21 928.43 o 10 8 0 1513.17 1734.38 358.89 o 12 8 0 731.49 960.67 364.39 o 14 8 0 5402.40 6619.95 595.98 o 16 8 0 16576.44 20353.22 2284.65 o 18 8 0 2177.08 2438.89 523.37 o 20 8 0 261.57 667.26 566.64 o 22 8 0 4173.43 5172.68 855.17 o 24 8 0 124.50 196.71 545.49 o 26 8 0 1126.19 785.57 936.02 o 28 8 0 77.03 448.07 819.81 o 1 9 0 2181.44 3077.83 356.81 o 3 9 0 249.79 -101.55 266.45 o 5 9 0 27529.11 26598.57 1318.65 o 7 9 0 1879.89 2883.36 469.61 o 9 9 0 1070.49 483.70 335.28 o 11 9 0 11432.67 10121.19 654.37 o 13 9 0 2.38 192.96 339.92 o 15 9 0 5826.12 7013.21 767.15 o 17 9 0 29.52 -45.77 525.63 o 19 9 0 9.97 -185.44 465.69 o 21 9 0 1002.33 174.75 566.52 o 23 9 0 1638.86 1464.20 674.11 o 25 9 0 2.01 -518.78 581.77 o 27 9 0 996.24 2001.33 1078.74 o 0 10 0 22405.44 16971.01 949.19 o 2 10 0 1714.93 2307.11 346.05 o 4 10 0 4624.32 5030.13 454.16 o 6 10 0 284.87 506.37 414.68 o 8 10 0 1070.83 678.15 466.56 o 10 10 0 179.45 321.10 405.60 o 12 10 0 105.47 6.51 381.39 o 14 10 0 106.81 -448.84 457.38 o 16 10 0 133.22 -74.17 513.07 o 18 10 0 0.83 237.32 550.46 o 20 10 0 231.94 404.18 595.55 o 22 10 0 1860.28 2823.48 796.51 o 24 10 0 87.28 132.52 557.92 o 26 10 0 131.43 -32.87 577.80 o 1 11 0 1228.33 794.21 286.11 o 3 11 0 704.48 607.75 309.55 o 5 11 0 8207.27 6894.97 512.83 o 7 11 0 9476.93 10148.90 769.67 o 9 11 0 4443.99 4184.71 617.05 o 11 11 0 1236.32 1495.61 492.38 o 13 11 0 2181.96 2108.61 584.69 o 15 11 0 2191.49 2532.70 669.22 o 17 11 0 1031.45 936.89 555.20 o 19 11 0 1476.67 1732.02 766.00 o 21 11 0 36.91 763.21 633.05 o 23 11 0 124.72 -401.34 577.50 o 25 11 0 0.22 -664.21 612.35 o 0 12 0 391.01 485.12 462.54 o 2 12 0 3208.85 2900.12 402.29 o 4 12 0 8924.80 9762.53 621.96 o 6 12 0 841.15 483.06 309.06 o 8 12 0 4112.86 3597.69 614.06 o 10 12 0 938.50 542.05 459.49 o 12 12 0 1832.06 2191.51 598.04 o 14 12 0 384.09 536.50 740.77 o 16 12 0 3252.99 2773.19 977.46 o 18 12 0 1999.75 3263.99 929.12 o 20 12 0 39.79 -17.29 607.91 o 22 12 0 229.80 302.89 526.42 o 24 12 0 488.65 536.60 557.90 o 1 13 0 436.48 732.80 373.64 o 3 13 0 375.24 477.74 343.23 o 5 13 0 344.14 -59.49 301.75 o 7 13 0 77.00 -171.91 471.03 o 9 13 0 2547.44 3405.35 750.63 o 11 13 0 817.52 1078.59 550.51 o 13 13 0 1749.96 2322.78 935.62 o 15 13 0 1748.46 1317.71 731.07 o 17 13 0 33.63 77.79 706.67 o 19 13 0 547.71 857.05 777.91 o 21 13 0 435.59 292.33 985.41 o 23 13 0 256.26 -222.97 699.93 o 0 14 0 375.67 298.30 491.49 o 2 14 0 425.40 235.28 354.04 o 4 14 0 2187.73 1686.73 466.54 o 6 14 0 1946.00 1661.02 527.94 o 8 14 0 7.19 225.62 533.68 o 10 14 0 1406.35 1641.02 585.60 o 12 14 0 318.68 987.01 758.70 o 14 14 0 248.19 334.85 631.75 o 16 14 0 1511.10 1474.89 968.14 o 18 14 0 319.63 213.76 985.34 o 20 14 0 231.03 245.21 934.63 o 22 14 0 33.71 -408.52 775.28 o 1 15 0 57.01 -144.32 367.81 o 3 15 0 956.41 244.47 490.20 o 5 15 0 133.53 675.56 552.50 o 7 15 0 1773.92 2627.28 579.72 o 9 15 0 266.88 69.90 456.34 o 11 15 0 75.32 -504.36 661.54 o 13 15 0 3523.83 3595.04 1022.27 o 15 15 0 4943.50 4088.66 1537.14 o 17 15 0 255.37 -213.62 740.77 o 19 15 0 2901.68 3133.54 989.87 o 21 15 0 601.24 307.94 1072.05 o 0 16 0 2537.46 3168.86 1229.71 o 2 16 0 91.65 321.84 558.93 o 4 16 0 983.05 1063.64 482.68 o 6 16 0 124.75 491.74 498.29 o 8 16 0 948.56 1166.92 584.29 o 10 16 0 76.41 236.83 874.98 o 12 16 0 546.97 697.45 768.24 o 14 16 0 924.52 275.73 773.28 o 16 16 0 539.86 572.36 912.29 o 18 16 0 744.91 1080.30 851.45 o 20 16 0 345.29 -523.75 740.77 o 1 17 0 1558.26 1724.01 788.27 o 3 17 0 1486.53 1557.63 720.26 o 5 17 0 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o -28 2 1 6.89 -409.69 821.33 o -26 2 1 1031.11 1340.07 772.79 o -24 2 1 51.24 -44.24 551.34 o -22 2 1 258.47 275.34 383.24 o -20 2 1 7411.47 8282.66 522.28 o -18 2 1 27886.62 26675.67 1106.93 o -16 2 1 7345.70 8004.96 441.63 o -14 2 1 6269.44 5674.14 341.20 o -12 2 1 8095.61 6156.57 318.30 o -10 2 1 662.81 1435.19 268.74 o -8 2 1 27605.66 31112.52 1023.90 o -6 2 1 13122.78 10797.50 715.57 o -4 2 1 22173.92 26781.94 1601.41 o -2 2 1 28.17 144.32 201.20 o 0 2 1 2783.14 324.79 147.42 o 2 2 1 99247.48 123667.78 2571.37 o 4 2 1 38249.43 41802.29 980.76 o 6 2 1 54257.55 69252.90 2045.27 o 8 2 1 32278.42 25336.27 657.88 o 10 2 1 4639.12 3358.26 309.31 o 12 2 1 11165.63 8636.37 449.00 o 14 2 1 3965.97 3242.15 324.34 o 16 2 1 21632.52 21606.48 678.10 o 18 2 1 6629.26 7308.05 563.86 o 20 2 1 697.06 672.91 416.07 o 22 2 1 422.93 923.79 544.65 o 24 2 1 1233.70 2029.74 625.78 o 26 2 1 33.73 679.50 635.27 o 28 2 1 2000.25 2290.92 961.93 o 30 2 1 493.33 2031.65 913.58 o -31 3 1 321.35 1277.00 935.62 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