#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:51 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180926 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/06/2200615.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_2200615_Fobs loop_ _publ_author_name 'Wu, Chuan-De' 'Zhang, Quan-Zheng' 'Lu, Can-Zhong' 'Zhuang, Hong-Hui' 'Huang, Jin-Shun' _publ_section_title ; Tetrabutylammonium aquatetrachlorooxomolybdate(V) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m511 _journal_page_last m513 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.581 _cell_angle_gamma 90.000 _cell_length_a 9.4013 _cell_length_b 15.7695 _cell_length_c 16.8454 _exptl_crystal_F_000 1068.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file cf6112Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 9639.20 9812.83 251.12 o 4 0 0 4095.63 3851.35 108.27 o 6 0 0 5643.75 5364.85 150.97 o 8 0 0 354.50 341.09 31.45 o 10 0 0 621.40 563.01 49.39 o 1 1 0 33189.18 30846.76 447.07 o 2 1 0 38030.00 36883.01 656.30 o 3 1 0 9101.46 8849.01 162.58 o 4 1 0 1504.39 1431.67 46.90 o 5 1 0 2870.60 2486.85 68.19 o 6 1 0 211.34 192.06 53.76 o 7 1 0 135.31 103.85 14.39 o 8 1 0 1052.08 911.95 32.74 o 9 1 0 378.80 358.17 63.22 o 10 1 0 4.53 39.16 34.49 o 11 1 0 70.49 46.78 64.40 o 0 2 0 1775.05 1922.95 103.67 o 1 2 0 14719.53 15580.06 226.87 o 2 2 0 9306.75 8420.16 152.86 o 3 2 0 250.29 243.36 10.16 o 4 2 0 1668.55 1566.97 35.50 o 5 2 0 770.44 762.43 37.31 o 6 2 0 30.65 35.55 11.32 o 7 2 0 2615.64 2262.17 53.94 o 8 2 0 0.59 -1.10 13.93 o 9 2 0 532.07 502.82 28.41 o 10 2 0 24.52 46.54 49.73 o 11 2 0 104.28 62.96 31.43 o 1 3 0 11860.27 12666.80 198.22 o 2 3 0 2739.01 2877.93 59.90 o 3 3 0 111.95 78.25 7.83 o 4 3 0 1992.77 1805.44 72.11 o 5 3 0 1777.94 1620.49 38.58 o 6 3 0 156.74 162.77 15.19 o 7 3 0 1991.00 1678.97 44.82 o 8 3 0 692.96 724.97 80.73 o 9 3 0 92.96 75.16 19.96 o 10 3 0 4.57 -8.51 18.07 o 11 3 0 129.98 137.42 41.66 o 0 4 0 15464.64 15981.92 284.85 o 1 4 0 2025.93 2233.56 30.17 o 2 4 0 2557.52 2700.33 42.95 o 3 4 0 582.92 580.44 14.06 o 4 4 0 1857.55 1578.63 52.42 o 5 4 0 5.29 -4.78 8.71 o 6 4 0 5059.05 4951.48 100.57 o 7 4 0 202.57 235.29 37.28 o 8 4 0 125.72 96.10 18.25 o 9 4 0 13.60 -1.41 16.44 o 10 4 0 363.79 363.31 29.09 o 1 5 0 17754.30 17792.64 436.65 o 2 5 0 8511.26 7882.10 154.83 o 3 5 0 34.81 21.36 5.51 o 4 5 0 236.72 216.31 26.21 o 5 5 0 826.25 734.78 24.37 o 6 5 0 1117.12 1065.75 35.56 o 7 5 0 353.64 323.54 23.97 o 8 5 0 1215.38 1108.13 40.11 o 9 5 0 120.64 94.76 19.77 o 10 5 0 2.50 43.56 36.96 o 0 6 0 1427.38 1543.05 30.64 o 1 6 0 13754.93 14117.40 232.20 o 2 6 0 3174.36 3367.46 46.14 o 3 6 0 1079.33 1007.78 25.31 o 4 6 0 288.61 296.46 12.59 o 5 6 0 404.23 406.85 19.31 o 6 6 0 271.11 225.01 18.45 o 7 6 0 2652.77 2725.26 64.22 o 8 6 0 4.84 33.80 24.67 o 9 6 0 108.24 90.14 21.62 o 10 6 0 44.63 110.49 34.53 o 1 7 0 8294.73 8218.52 106.08 o 2 7 0 4624.88 4455.75 144.12 o 3 7 0 2354.45 2373.36 102.37 o 4 7 0 9.79 10.94 7.96 o 5 7 0 897.17 876.08 92.59 o 6 7 0 911.76 886.96 30.94 o 7 7 0 197.63 192.15 22.02 o 8 7 0 277.31 197.64 29.74 o 9 7 0 192.99 250.32 39.39 o 10 7 0 22.13 50.42 31.86 o 0 8 0 32573.31 34928.86 622.55 o 1 8 0 28.82 56.97 18.63 o 2 8 0 1071.55 1063.08 18.08 o 3 8 0 123.06 92.88 6.85 o 4 8 0 540.46 605.44 15.12 o 5 8 0 283.97 239.28 21.68 o 6 8 0 367.22 426.60 33.90 o 7 8 0 6.98 24.21 22.39 o 8 8 0 10.40 25.58 26.77 o 9 8 0 27.50 41.84 28.74 o 10 8 0 214.50 246.54 42.29 o 1 9 0 3200.80 3359.03 46.21 o 2 9 0 883.01 895.37 16.90 o 3 9 0 745.98 658.18 32.46 o 4 9 0 175.78 178.01 12.55 o 5 9 0 812.97 765.71 23.35 o 6 9 0 0.91 31.56 19.90 o 7 9 0 204.82 237.37 31.71 o 8 9 0 572.06 490.45 42.89 o 9 9 0 27.85 129.17 35.35 o 0 10 0 0.28 15.12 11.73 o 1 10 0 447.49 411.19 23.91 o 2 10 0 16.56 9.38 6.19 o 3 10 0 655.10 645.91 18.01 o 4 10 0 298.71 313.27 24.37 o 5 10 0 0.55 1.01 10.24 o 6 10 0 17.85 31.45 18.82 o 7 10 0 480.85 502.28 40.66 o 8 10 0 15.23 -14.07 26.03 o 9 10 0 290.94 187.99 37.80 o 1 11 0 745.92 744.38 33.79 o 2 11 0 392.53 396.61 13.58 o 3 11 0 430.20 438.98 23.76 o 4 11 0 0.20 -1.39 13.53 o 5 11 0 774.03 853.60 78.21 o 6 11 0 87.47 84.39 15.17 o 7 11 0 279.53 285.07 58.63 o 8 11 0 356.52 393.42 56.01 o 9 11 0 22.06 11.28 19.18 o 0 12 0 3922.34 4061.88 119.56 o 1 12 0 247.31 203.84 25.04 o 2 12 0 0.14 -13.79 13.79 o 3 12 0 208.73 180.60 30.04 o 4 12 0 2046.15 2108.05 62.47 o 5 12 0 0.65 -6.08 18.43 o 6 12 0 612.47 640.38 25.61 o 7 12 0 35.42 -17.99 77.19 o 8 12 0 1.60 -28.78 34.43 o 1 13 0 2638.88 2722.63 91.22 o 2 13 0 1699.96 1742.98 47.92 o 3 13 0 51.45 74.03 16.39 o 4 13 0 44.27 35.83 39.23 o 5 13 0 73.24 50.66 27.55 o 6 13 0 322.20 340.61 32.15 o 7 13 0 4.20 25.57 18.74 o 8 13 0 109.20 97.40 22.76 o 0 14 0 394.04 442.68 35.98 o 1 14 0 840.36 891.76 32.33 o 2 14 0 28.07 22.32 14.38 o 3 14 0 1168.29 1196.54 39.32 o 4 14 0 9.55 -12.69 13.50 o 5 14 0 141.98 126.01 21.94 o 6 14 0 61.55 38.88 18.38 o 7 14 0 266.82 240.93 28.63 o 1 15 0 458.08 408.19 33.01 o 2 15 0 572.99 550.38 27.63 o 3 15 0 9.60 -5.11 32.21 o 4 15 0 0.02 -8.71 16.30 o 5 15 0 75.12 124.73 23.24 o 6 15 0 113.08 126.59 23.88 o 0 16 0 701.15 785.20 48.31 o 1 16 0 9.63 16.58 16.49 o 2 16 0 279.27 239.96 24.40 o 3 16 0 3.11 -7.32 15.49 o 4 16 0 156.85 145.35 23.52 o 5 16 0 55.01 86.08 36.44 o 1 17 0 43.67 96.58 21.89 o 2 17 0 89.37 71.70 21.19 o 3 17 0 79.73 106.92 25.06 o 4 17 0 65.35 100.82 24.94 o 0 18 0 15.41 55.06 29.44 o 1 18 0 83.94 59.89 23.74 o 2 18 0 0.01 -4.74 20.69 o 3 18 0 220.47 224.47 63.55 o -11 0 1 385.54 416.23 44.93 o -9 0 1 581.64 543.89 39.77 o -7 0 1 1714.93 1617.86 61.22 o -5 0 1 8344.77 8316.37 221.69 o -3 0 1 2890.62 3193.87 88.16 o -1 0 1 23940.61 23896.72 600.36 o 1 0 1 9912.51 11264.38 285.07 o 3 0 1 448.76 515.02 21.80 o 5 0 1 863.29 818.36 34.73 o 7 0 1 1054.44 968.03 44.16 o 9 0 1 674.12 607.77 43.22 o 11 0 1 0.47 64.68 37.80 o -11 1 1 0.11 34.10 22.58 o -10 1 1 337.91 374.32 28.59 o -9 1 1 388.23 304.51 54.66 o -8 1 1 134.92 108.81 16.82 o -7 1 1 71.08 49.04 12.47 o -6 1 1 4476.15 3987.39 188.22 o -5 1 1 1339.69 1177.67 30.87 o -4 1 1 5350.63 4702.18 90.94 o -3 1 1 298.67 298.64 14.32 o -2 1 1 21510.70 20127.65 508.57 o -1 1 1 442.47 416.10 21.09 o 0 1 1 16227.93 15211.15 723.53 o 1 1 1 6312.73 7098.19 127.87 o 2 1 1 9144.34 8432.68 153.20 o 3 1 1 26.28 14.09 10.86 o 4 1 1 4370.20 3604.91 71.62 o 5 1 1 452.05 361.37 17.13 o 6 1 1 0.56 -8.12 8.12 o 7 1 1 329.56 272.55 34.01 o 8 1 1 390.97 357.42 22.53 o 9 1 1 14.41 14.18 16.77 o 10 1 1 67.10 51.63 34.70 o 11 1 1 145.84 192.79 64.55 o -11 2 1 1.66 -18.24 18.24 o -10 2 1 231.71 232.29 26.41 o -9 2 1 24.46 44.39 19.31 o -8 2 1 491.10 506.75 26.11 o -7 2 1 103.84 87.94 36.18 o -6 2 1 2454.88 2426.26 118.72 o -5 2 1 5370.64 5177.52 101.38 o -4 2 1 2785.43 2452.65 68.33 o -3 2 1 3950.56 3718.25 196.94 o -2 2 1 0.84 12.81 3.48 o -1 2 1 3883.43 4272.64 117.96 o 0 2 1 5867.95 6443.65 81.52 o 1 2 1 1494.03 1488.12 23.74 o 2 2 1 13010.53 11417.50 206.04 o 3 2 1 9019.50 8698.13 174.42 o 4 2 1 6138.93 5870.85 111.94 o 5 2 1 1074.59 934.25 37.22 o 6 2 1 2810.01 2503.45 56.30 o 7 2 1 4.47 18.94 12.78 o 8 2 1 747.53 658.52 32.99 o 9 2 1 17.30 10.32 15.69 o 10 2 1 95.22 115.99 21.93 o 11 2 1 6.90 -14.72 35.86 o -11 3 1 1.05 15.56 22.35 o -10 3 1 143.68 171.94 23.31 o -9 3 1 480.06 479.69 45.12 o -8 3 1 601.58 555.26 28.40 o -7 3 1 468.17 382.51 21.19 o -6 3 1 2337.79 2276.14 64.38 o -5 3 1 4617.08 4513.65 90.09 o -4 3 1 347.82 325.96 27.44 o -3 3 1 1213.37 1124.07 26.29 o -2 3 1 3102.73 3056.49 47.71 o -1 3 1 495.36 522.26 23.29 o 0 3 1 1866.26 1965.60 41.01 o 1 3 1 36592.93 39516.11 573.09 o 2 3 1 1635.41 1602.04 27.15 o 3 3 1 207.77 159.68 23.47 o 4 3 1 30.90 14.53 7.62 o 5 3 1 4131.33 3933.95 173.15 o 6 3 1 73.17 76.95 14.50 o 7 3 1 2700.90 2690.89 62.72 o 8 3 1 174.42 199.83 54.93 o 9 3 1 92.37 74.89 18.04 o 10 3 1 198.24 248.77 26.55 o -10 4 1 4.78 -1.09 19.15 o -9 4 1 9.44 -8.39 16.17 o -8 4 1 95.03 132.64 21.29 o -7 4 1 5117.64 5311.97 109.31 o -6 4 1 146.26 117.01 31.41 o -5 4 1 4388.47 3923.16 134.59 o -4 4 1 0.10 16.31 7.72 o -3 4 1 765.82 735.02 19.52 o -2 4 1 4039.35 3854.30 59.27 o -1 4 1 7885.22 6973.32 379.45 o 0 4 1 1519.01 1735.32 23.44 o 1 4 1 7841.13 7835.37 100.48 o 2 4 1 157.54 125.76 6.02 o 3 4 1 14141.47 12652.46 307.76 o 4 4 1 0.77 19.69 7.54 o 5 4 1 2214.64 2154.50 48.86 o 6 4 1 187.39 164.73 22.78 o 7 4 1 265.21 229.65 26.88 o 8 4 1 20.81 30.47 33.38 o 9 4 1 584.83 595.43 31.58 o 10 4 1 1.09 65.05 31.45 o -10 5 1 280.90 331.73 30.82 o -9 5 1 340.12 351.52 26.34 o -8 5 1 395.41 243.02 20.57 o -7 5 1 220.62 168.92 18.96 o -6 5 1 1650.63 1511.21 85.07 o -5 5 1 1308.48 1238.17 32.82 o -4 5 1 73.82 48.25 13.56 o -3 5 1 7279.87 7288.16 110.87 o -2 5 1 128.43 105.71 4.68 o -1 5 1 2984.60 2805.38 280.74 o 0 5 1 9924.98 10432.37 132.58 o 1 5 1 22588.90 22838.58 288.39 o 2 5 1 474.75 469.13 13.40 o 3 5 1 1386.43 1206.07 23.82 o 4 5 1 520.77 556.25 19.89 o 5 5 1 3888.70 3714.71 76.32 o 6 5 1 323.80 255.12 17.17 o 7 5 1 1098.20 1016.87 34.16 o 8 5 1 214.18 181.51 25.16 o 9 5 1 40.38 28.81 18.53 o 10 5 1 227.02 263.88 28.56 o -10 6 1 100.39 90.85 33.30 o -9 6 1 23.63 77.00 28.77 o -8 6 1 747.00 747.34 65.04 o -7 6 1 100.49 86.80 46.84 o -6 6 1 828.14 807.22 27.41 o -5 6 1 376.98 399.32 44.91 o -4 6 1 3251.41 3366.96 56.50 o -3 6 1 550.96 534.46 12.05 o -2 6 1 2824.22 2710.75 37.59 o -1 6 1 61.43 99.93 11.42 o 0 6 1 25731.99 26628.99 351.41 o 1 6 1 3921.22 4144.24 55.12 o 2 6 1 33189.66 33303.48 420.55 o 3 6 1 60.96 27.00 11.24 o 4 6 1 1597.87 1399.15 58.14 o 5 6 1 289.39 243.13 16.51 o 6 6 1 3266.32 3312.52 71.99 o 7 6 1 53.66 32.99 21.18 o 8 6 1 358.31 302.32 23.83 o 9 6 1 20.97 61.55 23.50 o 10 6 1 135.31 85.06 32.56 o -10 7 1 114.63 236.43 40.66 o -9 7 1 305.72 291.40 41.99 o -8 7 1 23.55 34.34 23.54 o -7 7 1 9.13 -5.16 16.41 o -6 7 1 877.81 905.86 30.21 o -5 7 1 542.48 513.82 17.98 o -4 7 1 0.59 14.06 11.62 o -3 7 1 1325.46 1330.16 39.28 o -2 7 1 5009.06 5367.87 87.21 o -1 7 1 598.63 536.04 24.16 o 0 7 1 6424.08 6966.38 90.08 o 1 7 1 25297.97 26091.39 329.88 o 2 7 1 876.01 880.62 21.11 o 3 7 1 458.05 511.06 16.85 o 4 7 1 1072.14 1001.50 39.70 o 5 7 1 2949.75 3010.23 80.00 o 6 7 1 22.21 29.43 13.83 o 7 7 1 242.96 216.24 21.07 o 8 7 1 159.94 210.11 32.19 o 9 7 1 24.73 -1.56 23.39 o 10 7 1 58.10 116.88 37.54 o -10 8 1 12.88 36.20 34.19 o -9 8 1 56.28 105.03 33.12 o -8 8 1 0.57 51.42 29.74 o -7 8 1 1294.06 1273.69 58.42 o -6 8 1 25.21 14.22 18.93 o -5 8 1 1037.36 1088.53 33.95 o -4 8 1 438.84 424.76 15.77 o -3 8 1 1264.41 1264.97 38.44 o -2 8 1 560.16 531.12 10.67 o -1 8 1 14521.83 15305.42 201.56 o 0 8 1 15.43 3.73 3.96 o 1 8 1 592.81 562.95 22.72 o 2 8 1 3.19 -2.79 9.67 o 3 8 1 4017.10 4023.94 56.55 o 4 8 1 2584.50 2620.02 46.60 o 5 8 1 2.73 16.96 36.59 o 6 8 1 55.60 31.52 20.98 o 7 8 1 421.20 414.69 38.17 o 8 8 1 32.89 52.79 26.55 o 9 8 1 528.06 548.99 44.74 o 10 8 1 0.20 16.08 30.11 o -9 9 1 283.36 354.81 44.78 o -8 9 1 262.69 268.45 38.58 o -7 9 1 44.66 67.79 27.33 o -6 9 1 1725.12 1750.85 67.31 o -5 9 1 754.68 741.57 22.54 o -4 9 1 944.73 953.20 32.04 o -3 9 1 12.54 24.61 12.86 o -2 9 1 501.42 481.30 29.27 o -1 9 1 537.34 580.17 45.79 o 0 9 1 2093.51 2142.50 34.60 o 1 9 1 5897.18 6106.81 140.17 o 2 9 1 1485.73 1454.52 30.62 o 3 9 1 2079.78 2239.71 64.93 o 4 9 1 305.43 325.79 15.50 o 5 9 1 46.39 54.81 11.69 o 6 9 1 7.03 -16.34 16.45 o 7 9 1 455.33 462.33 40.10 o 8 9 1 64.06 115.62 31.45 o 9 9 1 17.83 26.29 29.55 o -9 10 1 5.42 -21.57 30.22 o -8 10 1 232.06 182.90 39.58 o -7 10 1 32.64 25.64 16.53 o -6 10 1 903.07 818.63 56.99 o -5 10 1 233.72 244.55 17.97 o -4 10 1 1618.18 1519.24 32.61 o -3 10 1 683.90 622.71 21.34 o -2 10 1 528.07 545.28 25.20 o -1 10 1 1033.95 937.52 53.64 o 0 10 1 1344.12 1405.50 26.49 o 1 10 1 19.90 -1.74 15.12 o 2 10 1 4432.23 4338.48 97.04 o 3 10 1 262.07 270.59 17.08 o 4 10 1 139.31 171.28 19.81 o 5 10 1 12.04 -0.04 9.37 o 6 10 1 1425.84 1558.77 66.49 o 7 10 1 39.40 69.80 25.21 o 8 10 1 684.73 783.63 53.47 o 9 10 1 2.99 -14.52 28.66 o -9 11 1 116.03 161.18 26.45 o -8 11 1 264.73 241.94 26.54 o -7 11 1 128.50 102.31 61.00 o -6 11 1 1311.93 1284.89 43.00 o -5 11 1 573.79 562.95 22.23 o -4 11 1 196.76 204.50 13.36 o -3 11 1 34.26 63.03 9.02 o -2 11 1 702.66 739.79 19.77 o -1 11 1 95.09 85.27 13.28 o 0 11 1 740.82 765.56 30.82 o 1 11 1 1206.51 1316.76 34.83 o 2 11 1 634.89 559.27 64.36 o 3 11 1 159.68 135.06 13.63 o 4 11 1 1292.62 1309.45 57.74 o 5 11 1 331.45 312.56 26.52 o 6 11 1 11.22 -12.64 27.47 o 7 11 1 616.31 618.71 28.84 o 8 11 1 136.06 148.77 41.25 o -8 12 1 16.92 26.92 49.32 o -7 12 1 1038.28 1122.04 38.37 o -6 12 1 70.73 14.87 13.64 o -5 12 1 658.74 659.26 35.17 o -4 12 1 195.18 204.55 23.85 o -3 12 1 2.43 -1.78 8.74 o -2 12 1 442.11 402.14 20.48 o -1 12 1 2053.84 2113.46 69.40 o 0 12 1 52.35 42.52 20.79 o 1 12 1 0.05 -8.20 10.98 o 2 12 1 0.06 26.40 12.08 o 3 12 1 2112.11 2078.22 51.11 o 4 12 1 73.60 76.96 51.55 o 5 12 1 212.62 220.03 21.15 o 6 12 1 51.66 83.33 20.81 o 7 12 1 46.52 61.95 20.35 o 8 12 1 10.27 -31.02 31.02 o -8 13 1 12.95 203.38 108.84 o -7 13 1 19.74 -12.09 12.09 o -6 13 1 254.12 213.25 33.87 o -5 13 1 493.89 430.84 51.87 o -4 13 1 18.24 30.51 34.92 o -3 13 1 1097.03 959.05 42.86 o -2 13 1 916.97 953.95 32.57 o -1 13 1 72.17 70.29 15.01 o 0 13 1 1158.92 1178.11 49.32 o 1 13 1 2772.88 2629.54 60.72 o 2 13 1 133.58 125.92 34.57 o 3 13 1 139.03 96.28 29.11 o 4 13 1 42.15 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