#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209266.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_2209266_Fobs loop_ _publ_author_name 'Xia, Wen-Sheng' 'Radosevich, Jennifer' 'Ellern, Arkady' _publ_section_title ; Triaqua-\m~3~-oxo-hexa-\m~2~-propionato-\k^12^O:O'-trichromium(III) nitrate hemihydrate ; _journal_coeditor_code NG2020 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1213 _journal_page_last m1215 _journal_volume 62 _journal_year 2006 _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 103.549 _cell_angle_gamma 90.000 _cell_length_a 31.8360 _cell_length_b 12.8440 _cell_length_c 31.8370 _exptl_crystal_F_000 6080.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file ng2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1345.23 _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 119869.07 119445.05 3564.08 o 4 0 0 293645.41 309635.44 5246.31 o 6 0 0 110477.55 104536.55 1796.57 o 8 0 0 133706.22 121983.02 2102.21 o 10 0 0 108577.35 115443.53 2003.26 o 12 0 0 7171.46 6260.02 223.69 o 14 0 0 185998.06 167831.28 2903.27 o 16 0 0 49461.99 51924.71 989.14 o 18 0 0 1402.28 1388.84 154.80 o 20 0 0 35754.61 31565.77 680.38 o 22 0 0 18413.75 18054.52 481.56 o 24 0 0 3728.70 3823.16 250.00 o 26 0 0 5400.31 5986.62 457.89 o 28 0 0 5169.08 4905.11 367.32 o 30 0 0 893.52 939.73 297.80 o 32 0 0 649.47 341.93 292.52 o 34 0 0 367.62 -281.69 281.69 o 36 0 0 4168.73 3630.47 669.57 o 38 0 0 468.38 -588.01 588.01 o 1 1 0 17338.46 18600.71 377.45 o 3 1 0 137854.44 151630.11 1685.07 o 5 1 0 5762.96 7695.54 133.50 o 7 1 0 148.34 35.72 109.24 o 9 1 0 298846.91 304639.16 3647.47 o 11 1 0 24743.87 23305.79 342.52 o 13 1 0 25055.76 23406.87 354.92 o 15 1 0 25510.56 23815.06 370.82 o 17 1 0 6013.65 6019.30 185.29 o 19 1 0 1068.05 964.36 108.93 o 21 1 0 426.92 142.12 105.15 o 23 1 0 2531.38 2232.72 149.37 o 25 1 0 5335.73 6312.16 254.71 o 27 1 0 11998.86 11742.52 392.58 o 29 1 0 3317.49 4022.87 222.12 o 31 1 0 4114.58 3795.93 258.38 o 33 1 0 1561.73 1667.54 341.63 o 35 1 0 5221.21 5153.93 372.62 o 37 1 0 347.88 380.75 391.24 o 0 2 0 20062.21 14077.59 282.07 o 2 2 0 14075.11 21057.16 283.24 o 4 2 0 7471.30 5175.46 111.24 o 6 2 0 738152.88 765398.31 9845.88 o 8 2 0 101532.99 100778.30 1573.12 o 10 2 0 72.54 -7.95 63.29 o 12 2 0 28215.74 29079.30 574.21 o 14 2 0 152870.59 165847.53 2033.08 o 16 2 0 1160.43 822.13 100.36 o 18 2 0 2514.41 2959.22 136.46 o 20 2 0 64456.81 61508.06 838.44 o 22 2 0 34324.39 32436.54 508.41 o 24 2 0 2645.98 2764.67 186.34 o 26 2 0 2114.02 1899.72 179.54 o 28 2 0 7.36 -138.45 138.45 o 30 2 0 5392.90 5909.69 265.63 o 32 2 0 399.11 572.41 237.01 o 34 2 0 3653.75 4510.50 346.15 o 36 2 0 2642.71 3055.74 399.06 o 38 2 0 20.52 144.16 605.08 o 1 3 0 3952.19 2682.56 98.57 o 3 3 0 9996.74 9583.34 182.02 o 5 3 0 6751.32 6899.22 146.36 o 7 3 0 851.15 1155.00 102.52 o 9 3 0 15065.80 17544.51 490.44 o 11 3 0 2023.81 1926.22 102.52 o 13 3 0 109866.92 108505.47 1358.69 o 15 3 0 60850.03 59060.93 787.31 o 17 3 0 30660.04 31961.42 481.43 o 19 3 0 37007.25 36217.24 695.44 o 21 3 0 11313.90 11065.96 275.08 o 23 3 0 1496.29 1505.94 167.11 o 25 3 0 411.05 1178.06 173.61 o 27 3 0 3104.47 3125.04 207.83 o 29 3 0 5821.46 5540.56 293.07 o 31 3 0 808.98 712.86 201.88 o 33 3 0 24.73 -172.06 222.65 o 35 3 0 3591.11 4086.65 475.15 o 37 3 0 4116.35 4681.84 635.43 o 0 4 0 10371.48 9324.07 264.15 o 2 4 0 1262.66 1903.55 105.49 o 4 4 0 73552.02 71908.41 908.40 o 6 4 0 72323.55 68046.52 971.27 o 8 4 0 3578.51 4847.60 134.48 o 10 4 0 311256.88 297643.53 3586.86 o 12 4 0 124.51 132.82 76.51 o 14 4 0 4684.92 5075.27 161.14 o 16 4 0 29547.08 29037.45 447.92 o 18 4 0 5395.43 6541.90 209.92 o 20 4 0 94120.27 93529.48 1359.30 o 22 4 0 13342.13 13569.29 635.20 o 24 4 0 5070.50 5244.75 246.57 o 26 4 0 2043.15 2107.00 257.10 o 28 4 0 7730.16 8457.53 670.95 o 30 4 0 5451.21 4788.13 327.72 o 32 4 0 706.72 795.27 242.66 o 34 4 0 540.84 230.85 384.80 o 36 4 0 5165.13 5013.57 465.44 o 1 5 0 29383.62 29771.73 426.73 o 3 5 0 180.24 356.69 75.25 o 5 5 0 121109.91 134474.45 1658.71 o 7 5 0 18925.88 20025.79 396.40 o 9 5 0 66.05 153.30 72.27 o 11 5 0 58746.91 55599.86 743.63 o 13 5 0 1681.39 2576.82 150.23 o 15 5 0 46987.84 46439.27 655.43 o 17 5 0 76002.11 80725.99 1149.59 o 19 5 0 95829.21 94388.41 1375.45 o 21 5 0 19412.14 21854.19 480.58 o 23 5 0 8843.13 10215.57 557.98 o 25 5 0 8951.16 9640.70 410.33 o 27 5 0 3136.31 3447.10 494.32 o 29 5 0 739.96 333.21 242.76 o 31 5 0 4463.24 4996.60 362.80 o 33 5 0 999.84 878.06 401.51 o 35 5 0 2149.16 2579.02 325.14 o 0 6 0 6740.53 6905.68 269.46 o 2 6 0 3742.87 3588.07 141.02 o 4 6 0 11863.58 11008.71 231.95 o 6 6 0 367.03 428.26 82.76 o 8 6 0 14122.40 13321.23 242.23 o 10 6 0 6854.75 6264.43 170.39 o 12 6 0 36550.15 39796.20 572.88 o 14 6 0 8.48 23.81 90.59 o 16 6 0 46675.58 49080.07 780.10 o 18 6 0 7703.75 9012.96 290.63 o 20 6 0 1930.24 2433.93 195.62 o 22 6 0 182.31 403.09 183.63 o 24 6 0 1301.24 1123.32 249.51 o 26 6 0 16691.99 16676.86 559.56 o 28 6 0 779.02 409.57 255.16 o 30 6 0 18379.40 17747.09 595.84 o 32 6 0 1683.54 2191.26 325.24 o 34 6 0 272.10 410.27 278.86 o 1 7 0 46000.15 43361.82 612.50 o 3 7 0 12852.85 10523.28 239.39 o 5 7 0 516.40 603.39 101.05 o 7 7 0 11305.08 11065.79 230.27 o 9 7 0 20434.13 21091.50 342.00 o 11 7 0 6024.15 7005.68 195.34 o 13 7 0 1809.97 2334.65 135.47 o 15 7 0 505.60 327.53 154.91 o 17 7 0 10045.44 10878.73 358.99 o 19 7 0 406.69 -163.17 163.17 o 21 7 0 168.78 12.38 211.04 o 23 7 0 4112.58 3592.37 317.92 o 25 7 0 9206.00 9523.34 448.37 o 27 7 0 1615.56 1945.73 358.02 o 29 7 0 122.07 -47.19 262.91 o 31 7 0 259.69 514.06 266.30 o 33 7 0 2812.87 2990.10 347.57 o 0 8 0 109312.59 105924.80 1924.90 o 2 8 0 1628.18 1817.60 132.21 o 4 8 0 978.54 722.40 115.48 o 6 8 0 10880.32 11450.77 255.86 o 8 8 0 17098.69 16161.31 298.02 o 10 8 0 21180.01 18820.55 326.42 o 12 8 0 108.40 -21.52 104.52 o 14 8 0 23427.80 25078.96 567.64 o 16 8 0 4092.54 4557.84 301.93 o 18 8 0 273.35 321.63 216.56 o 20 8 0 5700.14 6217.21 362.93 o 22 8 0 5933.33 6852.76 383.23 o 24 8 0 71.62 -218.33 218.33 o 26 8 0 2265.84 1963.99 287.44 o 28 8 0 362.21 253.04 290.87 o 30 8 0 19.63 -247.30 247.30 o 32 8 0 474.95 -59.66 295.94 o 1 9 0 3889.54 4328.36 181.20 o 3 9 0 13801.43 12716.97 290.89 o 5 9 0 16028.75 16334.75 311.80 o 7 9 0 19319.77 19924.93 363.23 o 9 9 0 3416.22 3207.65 154.47 o 11 9 0 21161.09 21334.22 459.57 o 13 9 0 1749.44 2065.42 191.66 o 15 9 0 1833.15 1872.94 228.74 o 17 9 0 817.73 923.19 235.52 o 19 9 0 4369.32 4692.06 336.51 o 21 9 0 13501.73 12716.23 514.88 o 23 9 0 803.94 1135.89 287.09 o 25 9 0 7367.93 7803.96 454.40 o 27 9 0 2072.16 2596.16 339.55 o 29 9 0 5676.67 6079.15 437.47 o 31 9 0 357.98 527.86 299.68 o 0 10 0 279.36 207.77 181.92 o 2 10 0 18602.73 18108.55 364.36 o 4 10 0 23.13 -122.01 122.01 o 6 10 0 8472.58 9403.77 273.17 o 8 10 0 232.46 25.91 137.85 o 10 10 0 645.20 431.39 165.71 o 12 10 0 176.89 -48.65 157.44 o 14 10 0 3244.86 3353.26 253.55 o 16 10 0 264.26 437.61 221.01 o 18 10 0 3512.45 3908.86 332.30 o 20 10 0 6907.73 7312.68 417.17 o 22 10 0 14741.19 14261.54 564.79 o 24 10 0 342.17 381.25 260.31 o 26 10 0 22034.69 22980.88 847.05 o 28 10 0 2.53 -55.84 469.18 o 30 10 0 1080.39 756.83 329.14 o 1 11 0 9916.53 10259.29 293.50 o 3 11 0 52287.21 52746.73 1245.88 o 5 11 0 4286.86 4409.79 266.54 o 7 11 0 1128.15 724.26 186.00 o 9 11 0 5969.96 6128.43 271.22 o 11 11 0 23508.02 23738.06 672.95 o 13 11 0 350.01 312.24 203.18 o 15 11 0 5.03 -225.19 225.19 o 17 11 0 950.06 1049.15 438.19 o 19 11 0 530.98 195.04 263.57 o 21 11 0 1527.73 1766.31 309.04 o 23 11 0 153.64 87.97 272.78 o 25 11 0 9939.60 10067.33 516.34 o 27 11 0 3057.59 3789.70 527.58 o 0 12 0 1295.11 993.37 278.50 o 2 12 0 30.97 164.63 157.83 o 4 12 0 347.96 387.46 138.66 o 6 12 0 4378.80 4725.04 401.35 o 8 12 0 41.51 127.17 179.54 o 10 12 0 1429.14 1845.59 344.84 o 12 12 0 977.42 930.46 236.76 o 14 12 0 3061.18 3303.90 430.16 o 16 12 0 137.13 217.74 248.83 o 18 12 0 46.93 -244.83 244.83 o 20 12 0 125.55 381.76 287.59 o 22 12 0 12.38 376.14 295.03 o 24 12 0 186.92 388.21 318.73 o 1 13 0 7579.25 7781.21 332.60 o 3 13 0 0.32 -113.72 182.19 o 5 13 0 9393.88 9922.31 587.08 o 7 13 0 704.45 682.06 198.22 o 9 13 0 9688.64 9985.00 407.41 o 11 13 0 5084.78 4841.09 318.12 o 13 13 0 922.79 503.28 281.52 o 15 13 0 5727.70 5727.87 426.25 o 17 13 0 9570.07 10552.92 540.76 o 19 13 0 2715.78 3301.05 413.85 o 21 13 0 517.32 404.81 291.30 o 0 14 0 756.97 -9.37 357.55 o 2 14 0 310.07 173.99 203.53 o 4 14 0 5.20 -26.06 207.74 o 6 14 0 327.96 -102.38 221.21 o 8 14 0 4044.02 4935.48 461.39 o 10 14 0 1051.51 840.71 299.51 o 12 14 0 2796.08 3293.52 299.28 o 14 14 0 1001.52 729.20 314.97 o 16 14 0 6724.12 7557.95 585.94 o 18 14 0 773.59 186.59 421.43 o 1 15 0 13608.34 15073.65 566.96 o 3 15 0 90.06 -277.82 277.82 o 5 15 0 62.21 -256.26 256.26 o 7 15 0 4757.95 5228.27 530.40 o 9 15 0 58.32 -68.59 270.36 o 11 15 0 641.35 774.39 302.62 o 13 15 0 1164.16 1584.55 518.77 o 0 16 0 653.82 1064.60 372.39 o 2 16 0 29.14 -340.29 340.29 o -37 1 1 1050.48 768.58 393.07 o -35 1 1 320.41 198.19 271.76 o -33 1 1 27.38 278.93 197.82 o -31 1 1 616.83 326.59 226.14 o -29 1 1 39.45 -150.23 150.23 o -27 1 1 4078.29 3414.33 204.52 o -25 1 1 515.14 807.66 131.59 o -23 1 1 145.39 -4.66 110.66 o -21 1 1 24816.83 22310.63 381.90 o -19 1 1 20363.99 20129.05 347.28 o -17 1 1 17978.04 19304.88 328.34 o -15 1 1 21887.02 19967.42 327.61 o -13 1 1 63180.74 73140.80 933.04 o -11 1 1 41573.80 49956.04 651.23 o -9 1 1 3285.47 4261.63 140.60 o -7 1 1 6744.82 9863.25 196.36 o -5 1 1 15521.58 14140.34 214.15 o -3 1 1 222842.48 252478.52 3325.00 o -1 1 1 331242.31 354078.13 5416.08 o 1 1 1 677.88 1173.82 49.29 o 3 1 1 284091.84 292238.78 3209.97 o 5 1 1 28827.55 37354.14 481.11 o 7 1 1 457.56 608.66 69.98 o 9 1 1 8191.29 6556.87 180.59 o 11 1 1 6555.09 7611.58 171.87 o 13 1 1 30670.87 32176.53 456.12 o 15 1 1 23947.45 24760.96 381.58 o 17 1 1 27229.67 28672.56 433.79 o 19 1 1 6770.65 7304.28 206.84 o 21 1 1 5604.17 6054.47 200.17 o 23 1 1 35702.51 33986.77 529.64 o 25 1 1 385.49 657.42 134.84 o 27 1 1 187.96 64.59 145.38 o 29 1 1 7688.84 7791.19 280.34 o 31 1 1 3204.71 3043.85 239.46 o 33 1 1 2200.98 2135.21 287.66 o 35 1 1 3026.06 2508.01 420.70 o 37 1 1 3322.50 2033.37 631.63 o 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o 24 2 1 298.25 415.84 127.61 o 26 2 1 892.17 678.43 156.41 o 28 2 1 1150.07 1556.59 177.73 o 30 2 1 1057.32 663.92 199.96 o 32 2 1 16462.21 17101.46 574.39 o 34 2 1 997.84 803.05 317.84 o 36 2 1 6414.65 6113.57 501.36 o 38 2 1 3103.65 3264.39 726.47 o -37 3 1 6.68 -185.53 324.23 o -35 3 1 133.86 -103.41 309.18 o -33 3 1 627.62 720.92 267.83 o -31 3 1 3768.58 3700.82 366.86 o -29 3 1 4169.25 4420.27 236.50 o -27 3 1 12709.55 13108.73 466.61 o -25 3 1 5555.19 5258.73 245.79 o -23 3 1 541.89 987.81 160.11 o -21 3 1 164.18 73.76 148.59 o -19 3 1 41440.89 38537.12 800.19 o -17 3 1 132.11 85.20 92.49 o -15 3 1 62254.28 60357.73 920.80 o -13 3 1 3798.63 3682.21 173.20 o -11 3 1 3047.63 2556.39 103.89 o -9 3 1 48538.46 54248.97 701.21 o -7 3 1 109179.33 116399.32 1429.42 o -5 3 1 305154.59 301987.88 3312.33 o -3 3 1 214746.98 223368.06 2300.29 o -1 3 1 17067.55 21929.35 318.53 o 1 3 1 1242.30 1764.73 84.67 o 3 3 1 739.00 1108.02 76.29 o 5 3 1 42406.73 45663.48 551.19 o 7 3 1 75951.73 68505.17 791.74 o 9 3 1 122891.06 123772.96 1522.45 o 11 3 1 115863.60 112765.30 1399.55 o 13 3 1 64978.28 69117.24 996.86 o 15 3 1 4805.57 4629.77 167.76 o 17 3 1 41960.96 37614.27 665.19 o 19 3 1 11376.92 11212.13 262.67 o 21 3 1 42898.86 40800.24 672.54 o 23 3 1 388.95 446.84 149.62 o 25 3 1 30.35 -105.52 144.09 o 27 3 1 5631.28 5961.43 262.78 o 29 3 1 2245.33 2726.95 275.78 o 31 3 1 3798.65 3670.10 307.32 o 33 3 1 4202.96 4012.71 470.54 o 35 3 1 21.45 55.29 338.72 o 37 3 1 999.89 458.56 339.45 o -36 4 1 86.18 341.99 345.39 o -34 4 1 1075.35 995.85 255.90 o -32 4 1 393.12 74.65 264.96 o -30 4 1 2990.38 3149.61 258.61 o -28 4 1 71.87 -182.98 182.98 o -26 4 1 1600.05 1447.96 184.73 o -24 4 1 5152.67 5391.29 245.25 o -22 4 1 15.77 76.89 146.00 o -20 4 1 590.09 754.72 182.14 o -18 4 1 4992.05 4089.06 170.38 o -16 4 1 14372.66 15435.27 390.22 o -14 4 1 9843.13 10711.22 391.62 o -12 4 1 124.76 14.93 108.54 o -10 4 1 9590.11 12328.92 1616.04 o -8 4 1 8851.09 7377.59 154.35 o -6 4 1 2009.32 2824.56 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