#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:14:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206699.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_2206699_Fobs loop_ _publ_author_name 'Kalpana, G.' 'Vidyasagar, K.' _publ_section_title ; [(C~2~H~5~)~4~N]~4~[Mo~8~O~26~]: a redetermination and correction ; _journal_coeditor_code HB6251 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1885 _journal_page_last m1886 _journal_volume 61 _journal_year 2005 _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 105.038 _cell_angle_gamma 90.000 _cell_length_a 11.8360 _cell_length_b 20.0319 _cell_length_c 12.0895 _exptl_crystal_F_000 1688.00 _reflns_d_resolution_high 0.8419 _cod_data_source_file hb6251Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KALPAUG' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.65 _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 3067.39 4142.17 98.06 o 4 0 0 15901.84 14497.45 212.29 o 6 0 0 39843.39 38485.92 425.40 o 8 0 0 7006.94 6858.89 209.06 o 10 0 0 849.30 691.57 81.09 o 12 0 0 2358.23 2397.74 132.55 o 1 1 0 92491.67 91046.30 1231.74 o 2 1 0 3291.33 2535.14 57.11 o 3 1 0 10454.31 11109.63 163.53 o 4 1 0 84.00 702.89 43.37 o 5 1 0 57.15 115.04 40.68 o 6 1 0 32.12 344.57 50.11 o 7 1 0 13008.80 11526.40 262.67 o 8 1 0 2256.13 2054.78 85.13 o 9 1 0 15643.15 13770.04 332.18 o 10 1 0 676.01 442.37 87.02 o 11 1 0 1531.48 1347.85 108.30 o 12 1 0 67.97 74.36 194.78 o 13 1 0 8392.75 7943.80 222.26 o 0 2 0 184598.27 209373.53 1901.76 o 1 2 0 4373.47 4620.37 84.59 o 2 2 0 14915.15 12942.42 141.17 o 3 2 0 81815.62 74423.23 373.94 o 4 2 0 22189.61 21883.57 250.28 o 5 2 0 2740.02 2457.82 69.24 o 6 2 0 15700.69 15554.07 279.92 o 7 2 0 6766.38 6066.83 156.80 o 8 2 0 1713.35 1664.41 78.94 o 9 2 0 64.46 392.26 92.68 o 10 2 0 276.52 292.85 171.34 o 11 2 0 480.07 154.10 171.34 o 12 2 0 757.28 908.18 104.80 o 13 2 0 104.89 12.39 225.50 o 1 3 0 1630.94 1383.69 35.83 o 2 3 0 10468.11 10305.17 153.29 o 3 3 0 492.05 775.63 40.14 o 4 3 0 25491.50 21232.68 234.66 o 5 3 0 2002.38 1743.08 53.07 o 6 3 0 7.82 155.72 48.76 o 7 3 0 4608.24 3957.08 103.18 o 8 3 0 2660.71 2444.35 88.37 o 9 3 0 872.51 821.97 86.48 o 10 3 0 3091.72 2275.16 108.57 o 11 3 0 1097.09 877.20 98.33 o 12 3 0 201.77 120.16 201.79 o 13 3 0 476.66 398.46 119.08 o 0 4 0 363.99 478.47 26.94 o 1 4 0 2157.49 2170.36 64.39 o 2 4 0 14975.33 15065.09 222.26 o 3 4 0 73135.91 69128.52 435.63 o 4 4 0 3105.98 2767.10 74.90 o 5 4 0 177.89 176.19 40.14 o 6 4 0 5458.51 5390.07 153.83 o 7 4 0 6042.15 5590.51 162.99 o 8 4 0 2.24 88.64 138.48 o 9 4 0 897.59 1106.46 92.68 o 10 4 0 818.30 771.59 92.68 o 11 4 0 1024.32 806.07 97.26 o 12 4 0 165.89 15.09 191.55 o 13 4 0 289.94 67.08 226.84 o 1 5 0 59926.09 61383.28 376.63 o 2 5 0 415.34 631.23 40.95 o 3 5 0 15598.42 15764.75 245.16 o 4 5 0 2874.93 2831.22 87.02 o 5 5 0 3795.43 3517.68 95.91 o 6 5 0 2978.45 3720.27 132.01 o 7 5 0 94.81 525.08 66.01 o 8 5 0 328.74 375.83 67.35 o 9 5 0 1536.48 1514.89 97.53 o 10 5 0 1467.55 1216.38 94.02 o 11 5 0 304.61 288.81 162.72 o 12 5 0 169.12 83.52 191.01 o 13 5 0 1574.44 1627.77 133.90 o 0 6 0 95962.12 115647.15 560.10 o 1 6 0 4206.67 5063.28 137.94 o 2 6 0 34454.55 32475.13 308.74 o 3 6 0 1936.86 1708.05 59.00 o 4 6 0 2373.33 2181.41 63.85 o 5 6 0 2726.93 3072.61 96.18 o 6 6 0 593.71 497.87 59.00 o 7 6 0 261.06 223.61 118.00 o 8 6 0 932.84 958.83 74.90 o 9 6 0 910.75 900.90 85.94 o 10 6 0 512.51 672.18 91.06 o 11 6 0 417.67 483.05 93.49 o 12 6 0 1449.64 1267.84 131.74 o 13 6 0 124.56 180.50 202.87 o 1 7 0 16533.19 17256.74 247.32 o 2 7 0 1273.65 1183.51 52.53 o 3 7 0 30364.88 30393.67 351.04 o 4 7 0 13.59 0.54 93.49 o 5 7 0 257.84 153.56 124.20 o 6 7 0 333.19 1264.88 81.09 o 7 7 0 286.38 117.73 134.44 o 8 7 0 5328.89 5022.06 139.28 o 9 7 0 1150.44 1302.05 108.03 o 10 7 0 535.45 544.48 103.99 o 11 7 0 695.85 783.17 111.00 o 12 7 0 683.99 641.46 122.04 o 0 8 0 13918.17 16100.17 248.93 o 1 8 0 6088.99 8521.41 204.75 o 2 8 0 32449.58 31051.03 341.34 o 3 8 0 2381.36 2274.08 69.51 o 4 8 0 887.03 578.96 70.32 o 5 8 0 271.80 1031.30 79.48 o 6 8 0 1040.50 1246.56 76.24 o 7 8 0 1384.12 1653.63 85.67 o 8 8 0 8493.41 7881.03 235.46 o 9 8 0 2.84 167.30 228.19 o 10 8 0 40.08 46.07 167.30 o 11 8 0 18.10 134.97 162.99 o 12 8 0 232.18 271.83 106.96 o 1 9 0 898.96 1021.06 54.42 o 2 9 0 219.44 496.79 49.57 o 3 9 0 3384.98 3472.68 113.69 o 4 9 0 6051.10 6284.78 189.93 o 5 9 0 18801.68 17574.64 351.04 o 6 9 0 660.76 1100.81 80.55 o 7 9 0 129.52 16.43 146.02 o 8 9 0 874.42 794.76 101.03 o 9 9 0 10796.89 8898.32 231.42 o 10 9 0 1055.15 632.30 224.69 o 11 9 0 1151.01 1013.52 114.50 o 12 9 0 6.88 38.26 192.09 o 0 10 0 32306.68 38724.07 438.33 o 1 10 0 4108.93 5102.61 163.26 o 2 10 0 7301.42 7259.50 205.83 o 3 10 0 7568.63 7486.34 193.71 o 4 10 0 45576.98 44182.84 515.38 o 5 10 0 9350.74 9100.64 242.20 o 6 10 0 994.16 1197.52 83.25 o 7 10 0 183.14 584.08 89.44 o 8 10 0 11059.65 10732.19 327.87 o 9 10 0 35.81 -102.38 191.55 o 10 10 0 296.70 62.77 178.62 o 11 10 0 1192.86 1037.23 107.76 o 12 10 0 359.71 458.27 119.08 o 1 11 0 15122.29 17927.30 340.53 o 2 11 0 8090.55 7761.14 217.68 o 3 11 0 1360.04 1350.01 75.17 o 4 11 0 1508.86 1704.01 98.60 o 5 11 0 9833.09 8876.23 242.74 o 6 11 0 8808.74 8839.32 256.48 o 7 11 0 737.74 654.13 84.59 o 8 11 0 2604.50 2823.41 136.05 o 9 11 0 9859.45 8208.63 233.31 o 10 11 0 52.37 22.90 172.42 o 11 11 0 453.46 380.14 200.44 o 12 11 0 2705.34 2586.60 155.72 o 0 12 0 88218.59 101869.55 778.32 o 1 12 0 39210.58 37479.94 472.81 o 2 12 0 37.66 463.11 66.01 o 3 12 0 598.58 1536.17 82.98 o 4 12 0 19544.76 18774.86 376.10 o 5 12 0 11155.39 10975.19 321.41 o 6 12 0 2607.36 2569.09 106.15 o 7 12 0 2393.20 3335.02 130.66 o 8 12 0 1500.02 1615.11 112.34 o 9 12 0 58.93 -74.36 175.92 o 10 12 0 270.45 181.85 167.30 o 11 12 0 1376.79 1455.89 126.08 o 1 13 0 27037.54 27787.41 442.37 o 2 13 0 2625.34 2084.15 81.09 o 3 13 0 3032.70 2874.87 100.22 o 4 13 0 44.27 179.70 140.09 o 5 13 0 473.82 495.98 82.44 o 6 13 0 2284.67 2187.06 106.69 o 7 13 0 1877.83 1960.22 116.38 o 8 13 0 4908.18 5077.56 169.19 o 9 13 0 540.57 403.58 179.16 o 10 13 0 1682.46 1474.75 116.38 o 11 13 0 2.51 -39.06 196.67 o 0 14 0 29748.64 32940.13 493.83 o 1 14 0 23870.43 23008.63 414.62 o 2 14 0 3906.01 4102.02 131.47 o 3 14 0 13065.54 12571.17 327.33 o 4 14 0 2670.21 2876.21 110.19 o 5 14 0 5817.43 5709.32 176.73 o 6 14 0 6376.46 6179.17 176.46 o 7 14 0 2733.67 3151.01 128.51 o 8 14 0 1032.71 824.39 106.69 o 9 14 0 190.54 234.66 182.39 o 10 14 0 223.38 89.44 203.40 o 1 15 0 3517.26 3697.91 125.01 o 2 15 0 231.00 306.86 77.05 o 3 15 0 352.53 133.09 153.02 o 4 15 0 1699.86 1743.35 104.26 o 5 15 0 11091.52 10443.11 291.23 o 6 15 0 25.90 -91.87 166.49 o 7 15 0 2731.15 2576.90 122.04 o 8 15 0 1360.61 1512.19 122.58 o 9 15 0 2191.41 2101.93 138.48 o 10 15 0 686.59 763.78 112.07 o 0 16 0 445.69 608.86 79.48 o 1 16 0 405.27 658.97 87.56 o 2 16 0 469.07 633.11 87.83 o 3 16 0 6538.11 5893.87 161.65 o 4 16 0 8503.47 8128.35 225.76 o 5 16 0 17.41 16.16 165.69 o 6 16 0 2751.31 2697.06 125.01 o 7 16 0 1027.87 1036.42 119.08 o 8 16 0 3660.53 3566.44 157.07 o 9 16 0 67.24 211.49 101.57 o 10 16 0 1104.48 633.11 237.89 o 1 17 0 2036.44 2006.02 110.19 o 2 17 0 2413.90 2352.48 110.73 o 3 17 0 3827.56 3402.10 118.27 o 4 17 0 1474.47 1426.52 98.60 o 5 17 0 2587.92 2411.48 120.70 o 6 17 0 1301.77 1406.32 120.43 o 7 17 0 1887.48 1764.36 126.62 o 8 17 0 6.07 49.84 185.35 o 9 17 0 1643.56 1474.21 132.28 o 0 18 0 5503.64 6035.04 188.59 o 1 18 0 1743.01 3786.01 157.07 o 2 18 0 3289.43 3118.95 125.01 o 3 18 0 2719.20 2568.28 118.27 o 4 18 0 344.25 281.53 92.41 o 5 18 0 2182.20 2441.12 142.79 o 6 18 0 827.93 714.47 118.54 o 7 18 0 61.08 36.10 193.17 o 8 18 0 362.46 207.18 202.60 o 1 19 0 2161.77 2271.66 127.70 o 2 19 0 1919.62 1775.41 118.54 o 3 19 0 1524.91 1295.86 98.60 o 4 19 0 1621.62 1330.61 122.58 o 5 19 0 960.52 584.08 123.93 o 6 19 0 821.74 937.54 127.43 o 7 19 0 263.40 279.11 207.18 o 8 19 0 712.93 521.85 229.00 o 0 20 0 42.49 39.60 167.84 o 1 20 0 102.06 2412.02 150.06 o 2 20 0 5554.16 5122.55 164.07 o 3 20 0 1358.95 1600.56 131.74 o 4 20 0 2264.30 2011.95 134.70 o 5 20 0 247.88 554.44 126.89 o 6 20 0 150.07 278.84 114.23 o 7 20 0 1.69 23.17 205.83 o 1 21 0 106.34 -31.79 208.52 o 2 21 0 3.13 -106.15 178.08 o 3 21 0 386.21 338.65 188.32 o 4 21 0 953.86 861.57 132.55 o 5 21 0 4969.58 4460.34 181.58 o 6 21 0 556.34 755.69 132.55 o 0 22 0 774.90 755.42 111.54 o 1 22 0 1702.63 2021.38 136.32 o 2 22 0 543.72 630.15 122.04 o 3 22 0 795.56 1610.26 141.71 o 4 22 0 3710.34 3160.17 165.42 o 5 22 0 1862.66 1974.77 156.53 o 1 23 0 47.81 145.75 215.80 o 2 23 0 1253.09 1191.60 137.67 o 3 23 0 278.63 116.65 235.46 o -13 0 1 7073.16 7495.77 234.92 o -11 0 1 718.60 529.66 96.18 o -9 0 1 4519.64 4465.19 120.70 o -7 0 1 27861.28 24659.84 365.32 o -5 0 1 1508.66 1537.25 54.96 o -3 0 1 61683.59 54927.43 318.98 o -1 0 1 108421.69 99904.76 1215.57 o 1 0 1 3674.86 3010.38 69.78 o 3 0 1 17701.61 18521.08 228.19 o 5 0 1 17436.50 16446.89 264.83 o 7 0 1 2485.10 2320.42 81.09 o 9 0 1 274.93 463.92 78.94 o 11 0 1 3935.79 4363.62 144.13 o 13 0 1 501.73 198.55 204.21 o -13 1 1 463.56 237.89 231.15 o -12 1 1 7.37 -94.83 193.17 o -11 1 1 1615.44 1451.31 95.64 o -10 1 1 1706.32 1855.42 107.22 o -9 1 1 2569.38 2512.24 100.22 o -8 1 1 2549.86 2270.04 84.33 o -7 1 1 5.34 142.52 123.39 o -6 1 1 19870.00 19291.59 292.58 o -5 1 1 6627.87 6060.63 156.53 o -4 1 1 8687.57 7754.41 146.29 o -3 1 1 4860.75 4492.13 102.11 o -2 1 1 40.25 87.02 20.48 o -1 1 1 9913.70 12673.28 127.16 o 0 1 1 107775.34 94360.63 2371.88 o 1 1 1 754.93 823.31 27.21 o 2 1 1 8019.34 7702.41 127.43 o 3 1 1 37438.78 33983.01 290.15 o 4 1 1 11784.34 11061.40 200.17 o 5 1 1 2705.24 2671.19 79.21 o 6 1 1 25289.54 22334.56 331.10 o 7 1 1 4400.04 4303.00 124.20 o 8 1 1 7.80 802.03 91.33 o 9 1 1 196.24 -10.24 146.83 o 10 1 1 4822.62 4771.24 136.86 o 11 1 1 6.23 -24.25 166.23 o 12 1 1 265.72 181.04 197.75 o 13 1 1 0.00 0.00 192.90 o -13 2 1 1657.84 1898.80 143.06 o -12 2 1 466.38 262.40 178.89 o -11 2 1 515.25 327.06 86.75 o -10 2 1 19587.70 18212.60 411.66 o -9 2 1 3456.40 3454.63 108.84 o -8 2 1 198.55 202.06 118.54 o -7 2 1 12794.80 12142.54 278.84 o -6 2 1 14966.66 11663.00 217.95 o -5 2 1 1056.80 1516.50 55.23 o -4 2 1 441.96 1584.93 69.78 o -3 2 1 33337.38 35926.26 280.46 o -2 2 1 5519.23 5772.09 111.54 o -1 2 1 39376.12 49814.85 269.14 o 0 2 1 4019.64 3817.94 154.49 o 1 2 1 4148.69 4258.82 94.56 o 2 2 1 41241.38 41208.84 261.60 o 3 2 1 35003.97 35755.99 299.85 o 4 2 1 24528.55 21780.12 256.75 o 5 2 1 9064.50 9398.88 209.87 o 6 2 1 5591.77 5233.81 159.22 o 7 2 1 652.39 740.88 69.51 o 8 2 1 15768.16 14262.79 341.88 o 9 2 1 1537.16 1645.28 98.06 o 10 2 1 80.48 42.57 165.42 o 11 2 1 354.20 319.52 84.86 o 12 2 1 989.41 1036.42 114.77 o 13 2 1 129.40 75.17 187.51 o -13 3 1 1506.94 1137.72 150.60 o -12 3 1 849.53 822.51 103.18 o -11 3 1 6060.59 5862.88 172.15 o -10 3 1 1972.58 1837.37 106.15 o -9 3 1 18518.87 17571.95 395.76 o -8 3 1 6269.87 6759.75 210.95 o -7 3 1 1996.54 1721.52 73.28 o -6 3 1 413.93 304.97 49.30 o -5 3 1 1829.65 2581.21 96.99 o -4 3 1 2520.46 1956.45 53.88 o -3 3 1 20316.84 22169.15 246.51 o -2 3 1 4464.26 4479.20 108.03 o -1 3 1 140127.56 162847.38 2398.82 o 0 3 1 65.56 166.57 20.41 o 1 3 1 2635.32 2704.06 74.90 o 2 3 1 2534.24 2827.45 90.52 o 3 3 1 116268.32 112076.66 514.84 o 4 3 1 398.16 594.86 42.03 o 5 3 1 3440.12 3652.38 109.38 o 6 3 1 4170.54 3642.95 90.79 o 7 3 1 16489.45 15076.14 316.29 o 8 3 1 1296.14 1264.07 84.59 o 9 3 1 2110.48 1552.34 96.72 o 10 3 1 2777.68 2538.37 107.76 o 11 3 1 19.93 8.35 162.99 o 12 3 1 1265.03 1173.55 116.92 o 13 3 1 90.43 87.83 198.02 o -13 4 1 963.99 968.26 128.24 o -12 4 1 524.81 510.53 104.80 o -11 4 1 21.88 186.70 89.71 o -10 4 1 16591.80 14977.27 401.42 o -9 4 1 357.63 323.56 170.00 o -8 4 1 402.32 390.91 68.16 o -7 4 1 11.20 45.26 57.65 o -6 4 1 15497.00 14352.78 267.79 o -5 4 1 1541.69 1853.27 65.74 o -4 4 1 4997.84 5925.12 159.76 o -3 4 1 5998.29 6287.20 151.41 o -2 4 1 6342.87 6061.44 132.82 o -1 4 1 26420.60 30693.26 259.44 o 0 4 1 711.73 782.19 18.57 o 1 4 1 61525.89 61390.55 355.89 o 2 4 1 19490.48 18546.13 221.72 o 3 4 1 6870.28 5748.65 135.51 o 4 4 1 22880.09 24068.75 296.35 o 5 4 1 9272.04 9217.30 210.14 o 6 4 1 15582.08 14225.08 271.56 o 7 4 1 12677.23 11946.14 285.30 o 8 4 1 7335.04 6507.31 187.78 o 9 4 1 1562.14 1592.48 90.52 o 10 4 1 666.74 672.98 89.44 o 11 4 1 2940.91 3249.88 137.40 o 12 4 1 150.03 55.77 183.74 o 13 4 1 684.11 738.45 124.47 o -13 5 1 113.86 1.35 238.43 o -12 5 1 4620.97 4734.33 171.88 o -11 5 1 2038.59 2225.59 117.46 o -10 5 1 2029.51 3309.15 170.81 o -9 5 1 4106.17 4547.63 136.32 o -8 5 1 4051.89 3823.19 102.38 o -7 5 1 2838.36 3556.74 122.04 o -6 5 1 20578.80 25002.25 401.96 o -5 5 1 633.95 631.23 48.76 o -4 5 1 1116.30 1241.44 56.85 o -3 5 1 2972.89 3909.13 127.97 o -2 5 1 4125.17 6382.04 157.87 o -1 5 1 1783.11 2199.46 78.13 o 0 5 1 61111.89 60456.50 847.45 o 1 5 1 255.12 180.77 38.79 o 2 5 1 3277.72 3210.55 96.99 o 3 5 1 34367.94 32801.65 337.57 o 4 5 1 796.18 1707.52 71.66 o 5 5 1 12218.78 11735.20 239.77 o 6 5 1 2180.21 2380.23 84.06 o 7 5 1 6611.31 6213.92 181.31 o 8 5 1 6888.87 6363.18 175.65 o 9 5 1 381.03 625.30 85.40 o 10 5 1 14.17 -86.75 152.22 o 11 5 1 222.07 277.76 177.54 o 12 5 1 1554.72 1713.71 128.78 o -13 6 1 3980.13 4075.35 178.08 o -12 6 1 256.88 494.90 112.61 o -11 6 1 35.88 369.63 107.76 o -10 6 1 21.01 206.91 169.19 o -9 6 1 169.74 621.80 101.84 o -8 6 1 1315.38 1326.57 78.40 o -7 6 1 5221.68 5817.35 197.75 o -6 6 1 0.56 1595.17 99.41 o -5 6 1 4230.66 4876.04 150.60 o -4 6 1 17092.45 15853.12 258.36 o -3 6 1 5438.36 5457.15 157.33 o -2 6 1 6943.47 7007.06 159.49 o -1 6 1 659.37 868.31 42.57 o 0 6 1 8558.38 8410.83 101.79 o 1 6 1 58296.08 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