#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214238.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_2214238_Fobs loop_ _publ_author_name 'Zhi, Wen' 'Zong, Zhan-Guo' 'Gong, Jie' 'Li, Chuan-Bi' _publ_section_title ; Tetrabenzimidazolium hexacosaoxidooctamolybdate(VI) ; _journal_coeditor_code HB2458 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2002 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.510 _cell_angle_beta 83.261 _cell_angle_gamma 73.667 _cell_length_a 9.2290 _cell_length_b 10.2250 _cell_length_c 11.9660 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.8104 _cod_data_source_file hb2458Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.80 _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 2 0 0 8073.51 8611.24 95.44 o 3 0 0 25560.74 25644.29 370.87 o 5 0 0 145.21 122.95 6.00 o 6 0 0 1880.14 1898.63 30.09 o 7 0 0 4455.88 4507.55 60.43 o 8 0 0 1187.78 1134.99 30.33 o 9 0 0 36.74 54.51 12.44 o 10 0 0 1.26 -6.86 7.61 o -10 1 0 1462.54 1582.68 59.59 o -9 1 0 61.60 72.61 13.80 o -8 1 0 3144.35 3183.22 85.20 o -7 1 0 6197.40 6159.84 79.31 o -6 1 0 290.59 290.83 10.19 o -5 1 0 975.75 1052.53 19.59 o -4 1 0 578.64 700.88 31.58 o -2 1 0 436.28 469.93 8.93 o -1 1 0 20858.80 20962.61 1158.46 o 0 1 0 11365.64 11930.86 227.56 o 1 1 0 7654.38 7993.52 157.39 o 2 1 0 994.73 1037.45 14.62 o 3 1 0 9394.99 9582.31 109.07 o 4 1 0 3168.57 3116.76 34.98 o 5 1 0 45.26 41.91 3.83 o 6 1 0 146.13 163.64 9.45 o 7 1 0 679.21 730.50 17.01 o 8 1 0 40.33 69.50 18.40 o 9 1 0 351.21 331.58 23.53 o 10 1 0 199.55 192.82 20.36 o 11 1 0 128.75 115.74 18.78 o -10 2 0 1503.01 1464.26 57.25 o -9 2 0 466.68 406.60 26.86 o -8 2 0 5015.27 5003.92 120.17 o -7 2 0 3635.88 3753.65 54.14 o -6 2 0 923.35 926.98 19.94 o -5 2 0 300.09 281.40 10.01 o -4 2 0 2270.18 2343.56 33.61 o -3 2 0 678.16 709.19 13.63 o -2 2 0 26.97 27.91 3.29 o 0 2 0 103.22 118.16 15.24 o 1 2 0 12.77 17.16 1.95 o 2 2 0 2.11 -5.35 5.35 o 3 2 0 72.97 75.11 7.34 o 4 2 0 2040.03 2135.62 26.16 o 5 2 0 558.24 616.11 11.78 o 6 2 0 280.10 290.95 14.22 o 7 2 0 4016.99 4150.71 56.08 o 8 2 0 3375.15 3553.83 85.98 o 9 2 0 300.13 303.58 22.25 o 10 2 0 4767.37 4696.63 120.97 o 11 2 0 4229.96 4304.67 118.27 o -9 3 0 1.12 1.51 8.14 o -8 3 0 285.73 260.27 20.97 o -7 3 0 390.68 394.51 16.94 o -6 3 0 62.04 71.45 6.28 o -5 3 0 1227.94 1283.36 23.77 o -4 3 0 8347.02 8428.42 99.93 o -3 3 0 3991.94 3670.21 47.31 o -2 3 0 33.32 46.77 3.34 o -1 3 0 12792.75 12065.69 114.48 o 0 3 0 42616.38 40859.75 857.83 o 1 3 0 8807.05 9178.83 127.86 o 2 3 0 9011.86 9063.36 87.85 o 3 3 0 16852.79 16883.41 185.65 o 4 3 0 9256.30 9023.54 123.97 o 5 3 0 196.47 214.75 7.65 o 6 3 0 1115.62 1077.13 18.07 o 7 3 0 2324.73 2375.78 38.98 o 8 3 0 23.16 31.84 6.41 o 9 3 0 120.95 110.67 11.31 o 10 3 0 648.52 628.22 34.41 o 11 3 0 1441.50 1478.44 59.13 o -9 4 0 130.59 130.72 12.36 o -8 4 0 298.90 349.87 24.36 o -7 4 0 374.78 390.78 17.36 o -6 4 0 56.96 69.60 13.33 o -5 4 0 1017.14 993.48 20.87 o -4 4 0 5228.35 5056.35 65.16 o -3 4 0 5350.79 5426.22 67.42 o -2 4 0 976.24 956.27 19.06 o 1 4 0 3277.43 3148.78 45.56 o 2 4 0 3401.01 3244.84 40.37 o 3 4 0 76203.77 77821.73 730.41 o 4 4 0 48631.19 49552.11 541.45 o 5 4 0 338.07 387.35 10.76 o 6 4 0 8053.20 8135.03 98.13 o 7 4 0 5098.74 5091.73 70.35 o 8 4 0 6.96 12.11 4.32 o 9 4 0 552.72 537.77 34.56 o 10 4 0 709.18 791.64 38.86 o 11 4 0 215.01 220.88 22.92 o -8 5 0 6727.71 6896.98 111.55 o -7 5 0 3228.18 3132.51 49.53 o -6 5 0 484.03 466.87 14.84 o -5 5 0 3340.61 3289.16 44.31 o -4 5 0 5255.15 5303.25 58.82 o -3 5 0 2223.34 2228.09 28.41 o -2 5 0 126.81 123.72 5.68 o -1 5 0 1787.40 1863.17 27.13 o 0 5 0 1360.40 1441.88 21.46 o 1 5 0 2.44 -1.39 1.56 o 2 5 0 0.03 8.49 7.49 o 3 5 0 2068.44 2110.98 34.04 o 4 5 0 1996.75 2019.23 25.83 o 5 5 0 635.69 651.98 12.52 o 6 5 0 78.75 91.42 5.04 o 7 5 0 49.65 64.84 7.62 o 8 5 0 218.45 248.89 13.28 o 9 5 0 93.83 100.53 8.97 o 10 5 0 244.49 288.35 17.74 o 11 5 0 1074.62 1062.62 48.76 o -7 6 0 979.08 981.65 46.80 o -6 6 0 19.68 19.23 9.50 o -5 6 0 546.28 568.37 27.09 o -4 6 0 727.72 740.00 23.66 o -3 6 0 15.34 9.99 4.53 o -2 6 0 18.48 26.41 5.28 o -1 6 0 37.32 34.35 5.34 o 0 6 0 1944.91 1935.72 38.46 o 1 6 0 283.48 297.53 12.32 o 2 6 0 323.71 313.97 8.02 o 3 6 0 1313.73 1234.22 20.58 o 4 6 0 1762.39 1749.74 27.53 o 5 6 0 101.43 106.85 5.45 o 6 6 0 108.19 104.04 6.26 o 7 6 0 426.16 446.23 25.54 o 8 6 0 210.95 222.78 11.64 o 9 6 0 7.59 5.94 4.47 o 10 6 0 1656.52 1639.01 36.18 o 11 6 0 1173.69 1239.98 53.22 o -7 7 0 23.76 31.29 12.67 o -6 7 0 0.01 -5.58 6.56 o -5 7 0 207.36 223.78 58.48 o -4 7 0 3003.18 2935.70 101.46 o -3 7 0 89.22 96.42 9.33 o -2 7 0 375.44 367.27 15.99 o -1 7 0 13707.08 13470.82 196.04 o 0 7 0 9831.92 9394.35 141.16 o 1 7 0 1095.61 1139.21 28.33 o 2 7 0 7441.97 7283.49 112.83 o 3 7 0 29521.06 29507.48 405.72 o 4 7 0 10316.82 10397.64 155.02 o 5 7 0 1144.15 1169.82 29.89 o 6 7 0 9060.35 9152.70 113.14 o 7 7 0 5629.39 5745.16 158.61 o 8 7 0 278.18 319.88 16.45 o 9 7 0 820.69 845.61 34.43 o 10 7 0 1137.07 1138.90 29.86 o -6 8 0 101.89 114.08 19.30 o -5 8 0 949.16 1095.53 51.93 o -4 8 0 2195.52 2183.08 62.30 o -3 8 0 56.90 43.29 8.93 o -2 8 0 191.74 185.75 12.78 o -1 8 0 1937.52 1926.54 43.37 o 0 8 0 2540.39 2578.84 52.22 o 1 8 0 47.27 40.60 6.66 o 2 8 0 2940.06 2916.78 56.21 o 3 8 0 1845.79 1857.27 41.17 o 4 8 0 553.00 597.30 21.02 o 5 8 0 192.62 191.45 12.44 o 6 8 0 3436.96 3513.62 66.57 o 7 8 0 6284.71 6609.39 167.78 o 8 8 0 655.63 718.95 41.58 o 9 8 0 209.20 169.45 22.62 o 10 8 0 1056.17 1041.85 38.33 o -5 9 0 4240.67 4318.94 127.59 o -4 9 0 3779.25 3911.45 94.26 o -3 9 0 159.28 140.54 12.55 o -2 9 0 1016.00 1042.51 31.99 o -1 9 0 1561.48 1591.28 40.38 o 0 9 0 96.42 93.85 10.00 o 1 9 0 0.27 2.55 5.58 o 2 9 0 155.99 152.53 15.61 o 3 9 0 711.88 683.31 24.04 o 4 9 0 172.95 174.92 12.36 o 5 9 0 127.33 130.24 11.03 o 6 9 0 4.08 10.70 5.81 o 7 9 0 170.60 138.45 19.83 o 8 9 0 15.98 27.52 11.54 o 9 9 0 210.60 162.89 23.08 o -4 10 0 4.44 0.23 8.22 o -3 10 0 0.20 1.52 5.52 o -2 10 0 243.12 269.39 17.17 o -1 10 0 975.58 974.51 31.85 o 0 10 0 323.28 311.44 17.46 o 1 10 0 15.35 41.12 13.72 o 2 10 0 1161.72 1190.25 34.54 o 3 10 0 4186.41 4067.69 77.47 o 4 10 0 326.22 320.94 17.74 o 5 10 0 541.33 552.11 22.95 o 6 10 0 3260.35 3117.65 65.59 o 7 10 0 1095.99 1101.40 54.28 o 8 10 0 37.79 38.75 13.95 o 9 10 0 157.34 154.81 24.13 o -2 11 0 25.39 34.13 8.65 o -1 11 0 1082.50 1074.42 35.54 o 0 11 0 938.96 981.30 33.29 o 1 11 0 118.70 127.98 12.77 o 2 11 0 5540.01 5269.76 99.39 o 3 11 0 5180.19 4927.60 92.30 o 4 11 0 889.48 844.92 30.29 o 5 11 0 1553.18 1591.48 43.88 o 6 11 0 7672.41 7666.74 131.53 o 7 11 0 4160.13 4277.88 129.78 o 0 12 0 198.58 201.58 17.98 o 1 12 0 326.66 303.23 19.62 o 2 12 0 81.30 68.41 11.12 o 3 12 0 120.85 134.37 13.99 o 4 12 0 97.53 102.15 12.77 o 5 12 0 98.61 111.08 12.81 o 6 12 0 435.03 437.49 23.09 o -5 -12 1 12.12 3.81 12.21 o -4 -12 1 64.10 66.60 11.21 o -3 -12 1 145.98 148.04 20.62 o -2 -12 1 2936.42 2847.99 65.62 o -1 -12 1 2859.39 2874.13 66.54 o 0 -12 1 5.29 1.88 10.18 o -7 -11 1 596.25 545.91 38.85 o -6 -11 1 4527.53 4561.50 89.43 o -5 -11 1 2612.04 2576.15 59.48 o -4 -11 1 179.22 189.49 14.88 o -3 -11 1 998.72 979.58 32.81 o -2 -11 1 1226.14 1245.10 37.42 o -1 -11 1 81.64 95.47 27.63 o 0 -11 1 26.20 33.70 8.19 o 1 -11 1 137.26 154.03 14.32 o 2 -11 1 193.01 194.51 16.38 o -8 -10 1 625.98 622.74 41.65 o -7 -10 1 766.88 790.68 35.20 o -6 -10 1 2038.40 2018.72 49.54 o -5 -10 1 866.22 892.95 29.98 o -4 -10 1 0.90 2.08 4.61 o -3 -10 1 951.82 906.17 29.85 o -2 -10 1 164.87 148.00 12.57 o -1 -10 1 222.46 253.22 15.48 o 0 -10 1 9.87 5.65 5.18 o 1 -10 1 197.84 174.76 13.86 o 2 -10 1 253.81 277.97 17.52 o 3 -10 1 32.49 28.97 8.26 o 4 -10 1 148.08 154.46 18.66 o -9 -9 1 12.13 -0.08 8.37 o -8 -9 1 424.45 470.69 35.00 o -7 -9 1 327.87 328.80 17.81 o -6 -9 1 774.55 775.59 26.79 o -5 -9 1 231.45 226.13 13.93 o -4 -9 1 8.95 13.83 6.11 o -3 -9 1 1494.00 1484.93 51.83 o -2 -9 1 3568.50 3571.40 68.25 o -1 -9 1 2555.99 2507.39 53.33 o 0 -9 1 508.26 473.77 20.24 o 1 -9 1 7133.23 6923.68 115.44 o 2 -9 1 7812.78 7608.12 126.09 o 3 -9 1 801.23 810.69 78.98 o 4 -9 1 2126.89 2102.24 51.88 o 5 -9 1 7102.94 7344.71 187.00 o -10 -8 1 1112.11 1167.44 40.72 o -9 -8 1 3653.91 3749.81 114.88 o -8 -8 1 191.98 228.12 24.66 o -7 -8 1 2529.46 2541.57 43.14 o -6 -8 1 4383.80 4490.46 64.75 o -5 -8 1 642.88 660.78 22.83 o -4 -8 1 0.01 30.78 21.45 o -3 -8 1 77.93 103.30 9.35 o -2 -8 1 459.11 460.31 18.19 o -1 -8 1 0.07 7.82 4.28 o 0 -8 1 20.46 26.31 6.05 o 1 -8 1 4814.92 4668.76 109.72 o 2 -8 1 6699.34 6505.64 145.92 o 3 -8 1 1.50 9.39 7.31 o 4 -8 1 1614.53 1561.83 45.90 o 5 -8 1 3467.08 3687.93 99.23 o 6 -8 1 1286.07 1294.62 59.20 o -10 -7 1 3788.53 3915.46 117.84 o -9 -7 1 4957.71 5054.59 97.93 o -8 -7 1 645.43 660.25 38.18 o -7 -7 1 3636.19 3693.09 55.08 o -6 -7 1 14427.49 14287.20 169.21 o -5 -7 1 10398.47 10393.79 126.43 o -4 -7 1 180.02 208.06 11.76 o -3 -7 1 8412.65 8249.85 126.13 o -2 -7 1 9386.65 9079.28 157.88 o -1 -7 1 2530.34 2599.25 70.29 o 0 -7 1 848.24 798.52 33.60 o 1 -7 1 1460.33 1449.36 34.23 o 2 -7 1 1228.32 1209.18 31.54 o 3 -7 1 1.09 -1.37 3.80 o 4 -7 1 5.38 6.93 5.08 o 5 -7 1 28.61 27.01 8.56 o 6 -7 1 15.43 17.11 10.03 o -10 -6 1 1.10 -0.08 7.24 o -9 -6 1 118.67 130.17 9.96 o -8 -6 1 50.14 53.41 7.73 o -7 -6 1 44.38 53.27 5.16 o -6 -6 1 675.31 694.05 19.29 o -5 -6 1 147.71 140.69 6.13 o -4 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3751.82 3827.21 47.29 o -6 -4 1 20921.16 21147.66 248.02 o -5 -4 1 10372.79 10355.90 120.71 o -4 -4 1 7828.64 8031.65 94.31 o -3 -4 1 47803.39 48544.64 455.30 o -2 -4 1 12978.07 12687.94 122.35 o -1 -4 1 299.72 351.19 11.21 o 0 -4 1 631.41 556.30 14.96 o 1 -4 1 2614.15 2525.94 27.73 o 2 -4 1 186.16 203.89 10.33 o 3 -4 1 44.76 59.24 7.39 o 4 -4 1 928.09 924.91 21.46 o 5 -4 1 3400.93 3430.08 49.21 o 6 -4 1 583.73 593.16 16.70 o 7 -4 1 575.66 558.56 17.01 o 8 -4 1 1025.51 1055.57 42.50 o 9 -4 1 451.00 430.94 28.97 o -11 -3 1 9.71 5.43 8.44 o -10 -3 1 501.44 500.76 31.08 o -9 -3 1 1806.20 1839.65 60.54 o -8 -3 1 48.25 79.70 32.27 o -7 -3 1 4550.14 4634.13 54.29 o -6 -3 1 8691.66 8549.47 89.62 o -5 -3 1 7739.88 8068.72 95.81 o -4 -3 1 7682.12 7719.19 90.29 o -3 -3 1 28056.83 28302.81 306.59 o -2 -3 1 27144.49 27206.47 295.36 o 0 -3 1 4227.14 4100.25 61.65 o 1 -3 1 11059.29 11025.31 122.59 o 2 -3 1 2779.96 2771.38 35.90 o 3 -3 1 155.56 159.66 7.00 o 4 -3 1 99.70 92.03 5.71 o 5 -3 1 49.83 53.84 5.17 o 6 -3 1 16.15 15.76 4.18 o 7 -3 1 22.65 38.84 11.20 o 8 -3 1 0.75 -2.71 6.18 o 9 -3 1 14.89 15.91 9.95 o -11 -2 1 720.04 726.93 40.14 o -10 -2 1 1355.21 1381.10 54.37 o -9 -2 1 25.45 22.01 9.20 o -8 -2 1 559.78 546.28 19.98 o -7 -2 1 86.17 96.46 6.47 o -6 -2 1 21.32 27.23 3.34 o -5 -2 1 715.20 783.95 13.85 o -4 -2 1 16.77 14.49 5.05 o -3 -2 1 423.43 451.70 9.70 o -2 -2 1 1313.32 1347.01 18.53 o 0 -2 1 3041.97 3008.91 64.19 o 1 -2 1 7973.99 7928.68 90.67 o 2 -2 1 1463.79 1373.26 19.89 o 3 -2 1 2269.80 2406.86 32.77 o 4 -2 1 8400.63 7969.85 93.98 o 5 -2 1 14111.80 14403.27 164.08 o 6 -2 1 654.65 658.32 20.80 o 7 -2 1 3318.03 3280.92 60.44 o 8 -2 1 8819.75 8966.53 138.95 o 9 -2 1 1376.54 1432.75 53.39 o 10 -2 1 0.14 3.62 9.27 o -10 -1 1 678.80 675.47 36.44 o -9 -1 1 62.75 55.04 11.76 o -8 -1 1 646.71 629.52 30.79 o -7 -1 1 2305.13 2366.88 36.85 o -6 -1 1 3563.94 3658.82 49.39 o -5 -1 1 669.36 692.55 14.32 o -4 -1 1 1394.68 1378.59 21.32 o -3 -1 1 13705.02 13893.58 133.50 o -2 -1 1 5547.57 5869.73 66.70 o -1 -1 1 297.38 296.84 5.60 o 0 -1 1 6287.87 6469.42 72.39 o 1 -1 1 1378.05 1464.99 19.12 o 2 -1 1 912.74 958.18 14.67 o 4 -1 1 7515.49 7596.57 88.87 o 5 -1 1 15187.36 15461.30 174.01 o 6 -1 1 441.13 415.80 14.37 o 7 -1 1 8434.34 8341.10 126.70 o 8 -1 1 10067.77 10013.37 211.86 o 9 -1 1 2961.99 2929.68 83.78 o 10 -1 1 178.66 164.31 19.76 o -10 0 1 1563.93 1488.12 57.10 o -9 0 1 938.75 958.67 42.20 o -8 0 1 3554.33 3544.80 92.08 o -7 0 1 18046.93 18386.55 208.70 o -6 0 1 13089.47 13207.89 187.00 o -5 0 1 3475.38 3661.94 48.06 o -3 0 1 21634.95 20617.49 235.93 o -2 0 1 51760.46 50570.89 681.37 o -1 0 1 11599.62 12284.25 144.08 o 1 0 1 40360.03 42598.66 1940.25 o 2 0 1 10626.90 10773.32 118.52 o 3 0 1 3280.98 3420.38 50.14 o 4 0 1 2687.57 2567.08 34.15 o 5 0 1 607.97 591.12 14.44 o 6 0 1 171.91 187.99 7.88 o 7 0 1 18.25 19.07 5.49 o 8 0 1 225.56 244.21 14.34 o 9 0 1 267.01 302.20 22.40 o 10 0 1 4.36 4.37 9.27 o -10 1 1 727.63 834.63 42.26 o -9 1 1 432.96 406.28 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