#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223094.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_2223094_Fobs loop_ _publ_author_name 'Zebiri, Ikram' 'Anak, Berkahoum' 'Djebli, Yacine' 'Boufas, Sihem' 'Bencharif, Le\"ila' _publ_section_title ; Octakis[2,2',5,5'-tetrathiafulvalenium(0.5+)] bis[hexamolybdate(2{-})] acetonitrile solvate ; _journal_coeditor_code HG2545 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1063 _journal_page_last m1064 _journal_volume 65 _journal_year 2009 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.265 _cell_angle_gamma 90.000 _cell_length_a 14.3170 _cell_length_b 20.2290 _cell_length_c 16.7630 _exptl_crystal_F_000 3324.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file hg2545Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mose in P 1 21 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 951.87 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 1 0 0 106.54 -27.64 27.64 o 2 0 0 378954.19 366156.09 11284.56 o 3 0 0 1151.03 654.71 162.71 o 4 0 0 437360.25 436112.97 11941.51 o 5 0 0 1915.31 1641.72 246.20 o 6 0 0 10039.87 8081.86 578.23 o 7 0 0 1625.23 1725.78 297.89 o 8 0 0 1183.79 308.79 354.03 o 9 0 0 2546.51 2346.29 374.92 o 10 0 0 1922.26 2053.20 393.93 o 11 0 0 1519.29 1168.36 379.55 o 12 0 0 2330.01 1981.87 452.92 o 13 0 0 4238.22 4123.07 576.86 o 14 0 0 26901.97 28529.61 1297.51 o 15 0 0 6742.66 6896.11 743.59 o 16 0 0 12890.37 14830.74 1044.69 o 17 0 0 2721.04 3482.97 697.67 o 18 0 0 673.23 180.62 707.95 o 2 1 0 1317.82 1495.09 86.59 o 3 1 0 14292.50 14167.28 347.85 o 4 1 0 9064.62 8337.84 245.25 o 5 1 0 7580.13 7455.04 271.21 o 6 1 0 1612.98 1868.54 177.84 o 7 1 0 4945.45 5017.94 405.52 o 8 1 0 1362.01 857.31 216.45 o 9 1 0 7692.86 7560.50 384.07 o 10 1 0 139.94 63.41 193.88 o 11 1 0 35897.13 36058.16 959.43 o 12 1 0 1251.95 1031.06 454.06 o 13 1 0 6887.09 6765.38 468.00 o 14 1 0 966.44 742.22 309.38 o 15 1 0 291.14 -39.70 294.71 o 16 1 0 177.33 438.91 351.63 o 17 1 0 1115.10 1012.74 438.65 o 18 1 0 781.65 576.84 721.95 o 1 2 0 44.49 -24.25 24.25 o 2 2 0 144094.70 144153.72 1759.42 o 3 2 0 17.82 31.52 79.52 o 4 2 0 150656.92 146518.27 1909.45 o 5 2 0 94.92 135.57 113.02 o 6 2 0 37768.78 34798.56 706.94 o 7 2 0 8566.30 8778.48 325.93 o 8 2 0 23872.67 24562.81 625.63 o 9 2 0 323.88 176.50 141.43 o 10 2 0 6093.79 6852.33 481.87 o 11 2 0 45.81 389.70 229.84 o 12 2 0 5904.44 5572.55 451.14 o 13 2 0 3936.75 4007.67 404.80 o 14 2 0 5862.27 5616.12 466.33 o 15 2 0 9994.97 10693.97 770.09 o 16 2 0 9319.31 9949.44 624.26 o 17 2 0 142.04 340.57 415.16 o 18 2 0 41.75 -501.73 501.73 o 1 3 0 7867.18 8136.38 159.83 o 2 3 0 2927.38 3638.67 112.99 o 3 3 0 80.42 -74.68 74.68 o 4 3 0 2953.36 3154.12 140.51 o 5 3 0 12747.22 11998.82 338.23 o 6 3 0 107.92 113.34 121.87 o 7 3 0 11145.98 10670.49 586.10 o 8 3 0 2530.14 2718.48 251.00 o 9 3 0 1844.34 2018.63 200.49 o 10 3 0 23615.04 22575.48 660.27 o 11 3 0 47208.05 49561.01 1316.54 o 12 3 0 7149.36 7064.44 518.87 o 13 3 0 13742.85 13722.78 619.28 o 14 3 0 5494.50 4956.33 613.66 o 15 3 0 443.89 488.27 333.05 o 16 3 0 2133.91 2868.51 446.85 o 17 3 0 3.46 69.10 451.46 o 18 3 0 307.07 196.77 559.65 o 0 4 0 13746.66 13693.03 356.76 o 1 4 0 6700.26 6612.58 181.51 o 2 4 0 36706.96 38055.77 537.74 o 3 4 0 53.81 34.66 76.50 o 4 4 0 51558.70 50373.30 726.06 o 5 4 0 1111.35 1334.61 182.30 o 6 4 0 35.97 166.65 130.05 o 7 4 0 14319.68 14004.34 444.10 o 8 4 0 97324.29 95280.40 1694.49 o 9 4 0 1988.18 1906.38 297.20 o 10 4 0 49277.70 50029.38 1132.66 o 11 4 0 90962.29 91064.61 1855.64 o 12 4 0 610.94 846.81 324.04 o 13 4 0 2219.56 1673.04 333.17 o 14 4 0 6714.58 6618.67 613.90 o 15 4 0 21398.93 20843.17 825.88 o 16 4 0 1085.25 1157.24 430.00 o 17 4 0 6097.49 4691.17 669.54 o 1 5 0 34563.76 32431.42 597.11 o 2 5 0 8701.46 8311.94 215.96 o 3 5 0 36044.15 35114.84 523.96 o 4 5 0 106.18 130.88 96.56 o 5 5 0 10547.91 10266.99 316.57 o 6 5 0 31762.19 32038.77 676.26 o 7 5 0 11653.96 11682.77 339.48 o 8 5 0 6997.97 6614.09 322.71 o 9 5 0 4160.72 4058.00 284.01 o 10 5 0 24611.32 24705.10 699.40 o 11 5 0 3396.70 3332.10 283.10 o 12 5 0 5765.47 6237.49 484.85 o 13 5 0 1218.64 1511.52 356.22 o 14 5 0 2655.08 2931.89 583.25 o 15 5 0 20.12 276.72 314.56 o 16 5 0 9422.79 10863.18 952.02 o 17 5 0 94.45 43.30 462.82 o 0 6 0 1374.31 678.75 137.51 o 1 6 0 401510.16 401168.00 8032.17 o 2 6 0 55094.28 54386.20 788.20 o 3 6 0 22022.43 19946.49 365.38 o 4 6 0 22487.78 22506.89 459.09 o 5 6 0 10651.54 11454.40 355.51 o 6 6 0 37165.77 36316.49 745.35 o 7 6 0 77618.03 77619.66 1411.44 o 8 6 0 78932.82 76317.29 1543.58 o 9 6 0 7955.00 7724.22 405.84 o 10 6 0 37838.77 36672.05 916.65 o 11 6 0 47241.88 47890.66 1137.56 o 12 6 0 3374.11 3265.41 457.66 o 13 6 0 33050.29 34750.14 1128.74 o 14 6 0 17358.60 17145.99 810.70 o 15 6 0 20407.29 22255.26 948.87 o 16 6 0 2404.87 2438.70 561.33 o 17 6 0 9368.01 9713.77 861.93 o 1 7 0 17168.02 15824.42 476.00 o 2 7 0 29933.35 29322.87 498.31 o 3 7 0 62840.20 60104.21 932.09 o 4 7 0 5200.38 5104.81 169.22 o 5 7 0 21225.29 20546.18 417.52 o 6 7 0 1380.85 1516.85 182.24 o 7 7 0 3127.91 3194.74 221.57 o 8 7 0 19219.22 18772.41 564.74 o 9 7 0 1589.84 2003.57 243.72 o 10 7 0 184.14 25.16 196.31 o 11 7 0 2369.56 2982.66 296.66 o 12 7 0 990.87 1303.99 263.23 o 13 7 0 3925.33 5490.14 501.96 o 14 7 0 1964.98 1792.13 462.74 o 15 7 0 3512.38 3951.34 540.64 o 16 7 0 4310.76 4378.96 635.17 o 17 7 0 3970.34 4409.87 686.27 o 0 8 0 2991.83 3160.04 196.75 o 1 8 0 6350.13 5707.17 391.84 o 2 8 0 4514.39 4465.20 137.98 o 3 8 0 29021.56 28820.23 546.04 o 4 8 0 90.38 76.85 112.98 o 5 8 0 6.35 12.72 88.04 o 6 8 0 11916.16 12158.71 345.04 o 7 8 0 140102.17 139007.72 2370.95 o 8 8 0 24795.25 24126.70 662.13 o 9 8 0 22668.43 23601.25 676.18 o 10 8 0 12737.25 12165.24 630.83 o 11 8 0 106252.34 108774.02 2190.17 o 12 8 0 0.51 102.73 236.33 o 13 8 0 11312.74 11758.69 766.06 o 14 8 0 166.33 747.21 408.57 o 15 8 0 14819.83 15604.28 956.32 o 16 8 0 709.88 522.76 545.15 o 17 8 0 12205.61 11661.93 1430.39 o 1 9 0 4312.91 4631.15 203.93 o 2 9 0 18216.49 18074.92 407.22 o 3 9 0 29175.04 28562.14 546.13 o 4 9 0 10732.22 11129.27 312.74 o 5 9 0 556.45 479.03 137.03 o 6 9 0 15413.51 15812.25 446.09 o 7 9 0 29.79 85.78 140.19 o 8 9 0 2059.23 1830.40 239.70 o 9 9 0 786.14 1139.20 224.07 o 10 9 0 4734.19 5170.41 347.23 o 11 9 0 6361.97 6853.96 492.35 o 12 9 0 96.83 87.72 266.06 o 13 9 0 3544.76 4685.87 784.86 o 14 9 0 4548.88 3974.28 567.31 o 15 9 0 1167.75 832.93 466.64 o 16 9 0 1126.54 441.28 474.90 o 17 9 0 51.33 -129.53 471.60 o 0 10 0 61331.28 61465.16 1625.68 o 1 10 0 2.00 -33.60 85.50 o 2 10 0 29109.06 29368.18 540.96 o 3 10 0 23376.21 23902.49 508.15 o 4 10 0 7049.78 7102.66 247.29 o 5 10 0 2485.04 2638.36 211.01 o 6 10 0 27036.70 26965.70 632.29 o 7 10 0 17062.54 16881.13 461.96 o 8 10 0 8875.00 8849.57 429.74 o 9 10 0 25428.41 24953.92 705.88 o 10 10 0 13306.75 13726.15 609.80 o 11 10 0 3304.35 4089.64 608.31 o 12 10 0 198.88 176.63 275.96 o 13 10 0 8680.70 9729.41 728.92 o 14 10 0 25695.44 26120.07 1166.28 o 15 10 0 10433.07 10795.79 907.80 o 16 10 0 7095.23 6661.18 754.53 o 1 11 0 130.41 160.06 91.42 o 2 11 0 1461.65 1485.00 126.59 o 3 11 0 5180.51 4677.14 202.00 o 4 11 0 1195.05 1365.40 139.67 o 5 11 0 9744.71 8996.39 321.62 o 6 11 0 1202.23 1042.37 171.43 o 7 11 0 2272.22 2393.71 221.35 o 8 11 0 3257.42 3097.10 227.75 o 9 11 0 2045.99 2051.69 309.51 o 10 11 0 1127.71 950.67 290.49 o 11 11 0 69.45 90.15 271.24 o 12 11 0 11613.91 12015.54 634.76 o 13 11 0 454.68 677.44 404.21 o 14 11 0 3552.47 4381.27 600.82 o 15 11 0 890.36 442.97 460.99 o 16 11 0 541.34 1335.63 560.11 o 0 12 0 906048.81 916768.56 22600.55 o 1 12 0 32936.00 31950.60 681.27 o 2 12 0 45616.16 47206.91 945.59 o 3 12 0 2763.09 2811.92 176.42 o 4 12 0 28809.87 27465.68 567.88 o 5 12 0 20546.62 20549.31 516.70 o 6 12 0 17317.81 18039.05 507.02 o 7 12 0 1033.27 942.51 220.32 o 8 12 0 7948.39 7210.25 375.68 o 9 12 0 100.53 -117.30 224.20 o 10 12 0 455.14 1121.92 397.40 o 11 12 0 426.65 722.77 303.30 o 12 12 0 145.55 -282.04 282.04 o 13 12 0 90.17 313.31 383.45 o 14 12 0 13057.67 12371.91 853.72 o 15 12 0 8492.14 8202.50 831.56 o 16 12 0 1063.83 -174.27 500.45 o 1 13 0 16400.41 16294.40 424.48 o 2 13 0 633.68 1012.88 217.80 o 3 13 0 34397.76 35028.16 661.22 o 4 13 0 362.74 230.06 117.71 o 5 13 0 3748.81 3655.27 226.93 o 6 13 0 7533.21 7730.45 326.61 o 7 13 0 2783.31 2532.19 236.22 o 8 13 0 12777.07 12478.09 565.84 o 9 13 0 2121.67 2430.84 341.47 o 10 13 0 10968.21 10883.50 583.85 o 11 13 0 22695.35 22948.51 865.26 o 12 13 0 1511.35 850.74 567.92 o 13 13 0 9684.59 9758.57 753.44 o 14 13 0 4703.82 3566.38 598.23 o 15 13 0 311.07 -222.95 523.73 o 0 14 0 7498.88 7820.40 413.09 o 1 14 0 59111.32 61369.64 1204.75 o 2 14 0 16743.11 16916.04 450.90 o 3 14 0 4650.34 4470.17 291.02 o 4 14 0 32227.83 32345.60 714.84 o 5 14 0 13020.48 13206.56 405.25 o 6 14 0 7219.23 7293.20 321.54 o 7 14 0 1068.25 1069.04 236.65 o 8 14 0 23166.69 22662.30 775.52 o 9 14 0 602.45 824.01 287.98 o 10 14 0 2048.77 2288.31 363.32 o 11 14 0 1386.06 1758.82 370.07 o 12 14 0 17.12 513.41 358.89 o 13 14 0 4484.09 5402.55 887.25 o 14 14 0 1999.53 2445.48 638.61 o 15 14 0 12169.41 12609.38 1102.63 o 1 15 0 808.05 1472.40 189.88 o 2 15 0 2391.02 2422.39 182.91 o 3 15 0 292.84 214.92 136.60 o 4 15 0 1963.26 2098.75 165.57 o 5 15 0 872.96 648.87 221.29 o 6 15 0 3999.30 4156.33 366.63 o 7 15 0 51.23 86.85 249.07 o 8 15 0 1049.44 970.14 326.57 o 9 15 0 2950.33 2771.09 610.25 o 10 15 0 9155.80 9884.47 661.95 o 11 15 0 4.58 483.50 371.45 o 12 15 0 327.28 517.83 394.66 o 13 15 0 6018.11 5929.11 932.28 o 14 15 0 2796.43 2106.53 669.21 o 0 16 0 24936.12 25927.21 887.35 o 1 16 0 1469.33 1405.81 256.86 o 2 16 0 5952.16 6054.09 419.77 o 3 16 0 352.00 272.45 151.11 o 4 16 0 10367.88 10643.56 394.77 o 5 16 0 722.36 744.77 199.04 o 6 16 0 120.42 247.66 285.12 o 7 16 0 5517.79 5252.62 587.09 o 8 16 0 19571.30 19989.61 860.70 o 9 16 0 1678.43 1217.39 382.77 o 10 16 0 29102.47 30605.59 1258.82 o 11 16 0 16234.36 16336.55 878.66 o 12 16 0 484.24 613.11 417.80 o 13 16 0 16.08 -143.31 481.91 o 14 16 0 4768.83 5447.34 803.72 o 1 17 0 2754.55 3229.68 316.81 o 2 17 0 1746.42 1889.81 254.55 o 3 17 0 23883.10 23989.40 681.02 o 4 17 0 4099.37 3805.10 364.64 o 5 17 0 17134.92 16680.60 712.05 o 6 17 0 1767.63 1893.80 378.01 o 7 17 0 22.86 100.03 269.18 o 8 17 0 251.55 380.65 324.74 o 9 17 0 21817.79 22784.56 977.94 o 10 17 0 262.59 935.99 510.70 o 11 17 0 29249.85 32672.71 1795.85 o 12 17 0 74.35 339.07 410.89 o 13 17 0 369.72 393.69 547.77 o 0 18 0 20372.40 20502.06 1061.70 o 1 18 0 25406.55 24737.23 831.78 o 2 18 0 914.16 1520.78 215.79 o 3 18 0 2474.41 2551.56 323.79 o 4 18 0 21912.23 22385.70 819.84 o 5 18 0 10861.38 10832.92 743.28 o 6 18 0 92.58 -20.39 282.98 o 7 18 0 25803.14 28251.09 1026.19 o 8 18 0 9384.30 8968.31 633.23 o 9 18 0 527.14 506.31 371.01 o 10 18 0 3352.68 3271.37 522.69 o 11 18 0 10717.06 9836.76 784.26 o 12 18 0 1978.48 2125.15 509.47 o 13 18 0 5200.74 4489.83 866.66 o 1 19 0 4992.93 4661.37 497.69 o 2 19 0 558.82 768.58 213.59 o 3 19 0 18070.70 18351.33 734.82 o 4 19 0 1883.07 2006.97 335.28 o 5 19 0 8886.80 9418.90 566.25 o 6 19 0 1420.83 1611.19 453.63 o 7 19 0 494.21 457.99 332.02 o 8 19 0 2554.76 3476.15 674.16 o 9 19 0 6068.90 5244.63 617.16 o 10 19 0 547.20 901.63 417.67 o 11 19 0 309.14 111.76 428.14 o 12 19 0 61.63 956.66 547.44 o 0 20 0 7269.80 6901.51 646.30 o 1 20 0 14081.09 15663.25 671.84 o 2 20 0 2960.96 3388.59 363.81 o 3 20 0 199.56 89.39 391.43 o 4 20 0 8866.12 8016.87 550.68 o 5 20 0 3851.35 3963.69 426.95 o 6 20 0 8195.65 9054.23 598.61 o 7 20 0 18049.53 18619.39 859.81 o 8 20 0 10462.23 10446.01 846.87 o 9 20 0 3.57 38.28 409.88 o 10 20 0 2024.76 2538.50 558.03 o 11 20 0 26218.45 26915.10 1340.59 o 1 21 0 707.26 747.85 280.69 o 2 21 0 1640.06 1284.66 374.17 o 3 21 0 2021.76 1981.45 358.91 o 4 21 0 1228.05 1042.25 506.96 o 5 21 0 4970.21 5152.76 489.11 o 6 21 0 19298.53 19985.58 878.54 o 7 21 0 4264.00 4567.35 1042.42 o 8 21 0 52.30 -11.29 402.38 o 9 21 0 141.69 607.30 459.09 o 10 21 0 20.73 379.24 472.15 o 0 22 0 31170.31 31451.74 1499.50 o 1 22 0 862.87 579.92 299.94 o 2 22 0 25.96 -13.12 275.26 o 3 22 0 120.90 186.03 301.36 o 4 22 0 7356.48 7801.39 563.46 o 5 22 0 400.67 568.16 354.70 o 6 22 0 677.62 480.63 476.10 o 7 22 0 611.95 -164.95 497.25 o 8 22 0 2759.35 2779.12 763.32 o 9 22 0 11.15 334.33 453.61 o 1 23 0 2763.91 2365.71 469.36 o 2 23 0 10564.14 10757.29 637.20 o 3 23 0 246.67 416.71 457.97 o 4 23 0 911.21 1364.18 518.63 o 5 23 0 10883.13 11145.81 888.98 o 6 23 0 3271.03 2975.76 927.67 o 7 23 0 1056.44 1424.34 646.05 o 8 23 0 8432.53 5706.42 943.10 o 0 24 0 108482.27 111045.13 3967.75 o 1 24 0 1991.29 2467.13 611.93 o 2 24 0 6109.51 5786.30 1871.09 o 3 24 0 63.05 64.43 435.67 o 4 24 0 5833.07 6621.27 755.85 o 5 24 0 3680.05 5318.13 967.54 o 6 24 0 281.50 627.81 608.59 o 7 24 0 3593.36 4182.58 881.01 o 1 25 0 1754.09 1863.05 533.69 o 2 25 0 19654.40 21090.66 1182.97 o 3 25 0 814.21 360.81 485.09 o 4 25 0 10633.41 11262.30 935.13 o 5 25 0 4365.65 4107.40 696.56 o 0 26 0 1235.09 2237.38 1191.54 o 1 26 0 3591.02 4072.76 1260.08 o 2 26 0 1802.86 996.28 1226.05 o -18 0 1 30047.46 33333.86 2094.48 o -17 0 1 28581.65 28547.74 3866.52 o -16 0 1 129.91 209.78 852.23 o -15 0 1 10539.90 12160.19 1759.28 o -14 0 1 48633.87 48250.99 1776.46 o -13 0 1 116.52 41.61 359.57 o -12 0 1 13255.32 12835.93 788.37 o -11 0 1 190.48 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