#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012529.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_2012529_Fobs loop_ _publ_author_name 'Liu, Guang' 'Zhang, Shi-Wei' _publ_section_title ; New girdle-like Mo~18~ polyanions linked into chains ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m92 _journal_page_last m94 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.370 _cell_angle_beta 99.000 _cell_angle_gamma 99.170 _cell_length_a 11.9130 _cell_length_b 15.0270 _cell_length_c 15.4660 _exptl_crystal_F_000 1806.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file ta1340Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mo18 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 647.52 _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 1 0 0 3755.40 5139.82 106.46 o 2 0 0 1234.87 1112.50 41.39 o 3 0 0 1238.21 1371.40 101.55 o 5 0 0 4925.79 4558.19 108.27 o 6 0 0 274.80 192.66 95.67 o 7 0 0 2045.51 1697.75 105.37 o 8 0 0 21038.36 22166.08 309.77 o 9 0 0 473.82 611.52 58.95 o 10 0 0 59.01 -3.35 98.42 o 11 0 0 15493.63 18815.11 390.38 o 12 0 0 1705.55 2292.12 212.06 o 13 0 0 549.88 600.66 101.31 o -13 1 0 823.94 952.00 124.04 o -12 1 0 2030.68 2576.67 233.09 o -11 1 0 1582.02 1814.75 155.16 o -10 1 0 4952.83 5987.91 281.46 o -9 1 0 1222.85 1060.12 96.72 o -8 1 0 32613.09 36197.91 588.40 o -7 1 0 58030.66 60771.86 755.00 o -6 1 0 17265.36 17832.15 351.41 o -5 1 0 382.01 362.22 56.72 o -4 1 0 21548.37 21644.83 341.30 o -3 1 0 33748.14 34792.81 374.92 o -2 1 0 932.18 699.30 42.40 o -1 1 0 47994.31 48720.22 394.78 o 0 1 0 70379.54 63762.78 479.37 o 1 1 0 41209.76 43756.71 368.88 o 2 1 0 1176.95 1341.90 63.95 o 3 1 0 36616.32 36271.28 394.76 o 4 1 0 14472.92 15563.61 255.75 o 5 1 0 408.11 315.74 43.74 o 6 1 0 1110.53 1145.29 105.61 o 7 1 0 33598.06 38028.19 554.76 o 8 1 0 2185.19 2763.38 174.34 o 9 1 0 20.28 -17.77 125.73 o 10 1 0 1980.37 2271.88 216.70 o 11 1 0 274.36 546.35 86.10 o 12 1 0 2671.21 3101.24 255.33 o 13 1 0 2657.82 3616.93 303.52 o -13 2 0 10892.47 14057.49 509.59 o -12 2 0 9914.85 11949.46 446.95 o -11 2 0 4794.99 6161.73 324.86 o -10 2 0 10080.03 12148.06 406.01 o -9 2 0 1307.35 1284.00 114.15 o -8 2 0 103090.34 106500.01 1231.27 o -7 2 0 1199.82 1166.14 101.85 o -6 2 0 6934.45 5973.34 195.17 o -5 2 0 3456.19 4151.46 142.66 o -4 2 0 5054.37 4332.45 138.35 o -3 2 0 1661.22 876.55 73.53 o -2 2 0 4034.86 4257.98 102.14 o -1 2 0 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3 0 1790.62 2701.17 127.52 o 5 3 0 986.76 953.87 76.56 o 6 3 0 18026.53 17327.24 359.40 o 7 3 0 33421.20 36778.00 576.70 o 8 3 0 0.50 -85.42 124.37 o 9 3 0 5184.82 5708.35 258.90 o 10 3 0 507.66 568.24 86.79 o 11 3 0 5.71 -78.92 154.77 o 12 3 0 48.96 -190.31 190.31 o -13 4 0 3474.39 3941.18 308.69 o -12 4 0 666.18 574.40 107.64 o -11 4 0 190.89 -54.67 154.78 o -10 4 0 7950.36 8172.23 329.87 o -9 4 0 559.42 538.87 79.28 o -8 4 0 4524.29 3940.17 232.24 o -7 4 0 7212.57 5923.07 274.54 o -6 4 0 1386.16 1003.20 81.01 o -5 4 0 1598.28 1297.67 113.50 o -4 4 0 23.22 33.48 43.73 o -3 4 0 412.57 662.61 53.99 o -2 4 0 73.73 155.81 35.88 o -1 4 0 2268.73 1701.53 86.89 o 0 4 0 65194.60 69478.63 637.52 o 1 4 0 28810.63 29968.27 364.67 o 2 4 0 2906.59 2811.18 117.33 o 3 4 0 9450.86 11031.21 233.12 o 4 4 0 2564.81 2310.13 128.91 o 5 4 0 6041.51 6599.54 211.50 o 6 4 0 354.28 433.27 68.34 o 7 4 0 6056.58 6387.68 248.04 o 8 4 0 731.32 509.50 88.16 o 9 4 0 3701.52 3569.74 232.49 o 10 4 0 721.36 811.21 102.51 o 11 4 0 153.36 385.41 94.99 o 12 4 0 751.60 696.39 132.58 o -13 5 0 363.05 433.94 104.21 o -12 5 0 146.44 63.55 156.14 o -11 5 0 15.22 26.31 130.86 o -10 5 0 12173.08 9580.05 457.19 o -9 5 0 1923.41 1432.84 113.14 o -8 5 0 3484.08 3192.68 228.42 o -7 5 0 364.04 198.18 63.90 o -6 5 0 73276.65 57653.42 808.34 o -5 5 0 325.24 401.84 49.20 o -4 5 0 16522.20 14969.70 288.69 o -3 5 0 1377.66 2134.52 109.39 o -2 5 0 6792.14 7288.20 171.67 o -1 5 0 21889.30 21921.47 309.04 o 0 5 0 9386.31 10317.97 207.53 o 1 5 0 22355.24 21976.71 323.96 o 2 5 0 339.29 269.95 44.42 o 3 5 0 10431.85 9892.05 235.15 o 4 5 0 6799.51 6833.65 212.24 o 5 5 0 7389.17 7401.18 236.53 o 6 5 0 483.36 510.85 74.49 o 7 5 0 927.17 1180.68 88.17 o 8 5 0 4204.71 5163.94 253.38 o 9 5 0 5154.66 6111.42 289.31 o 10 5 0 4852.82 5239.15 303.98 o 11 5 0 15.74 -121.97 174.93 o -13 6 0 1695.83 1234.76 151.06 o -12 6 0 3264.37 2166.97 193.14 o -11 6 0 573.38 249.78 174.61 o -10 6 0 1666.69 882.11 127.82 o -9 6 0 3482.06 2391.65 190.78 o -8 6 0 923.22 563.18 79.97 o -7 6 0 28765.55 19898.08 536.73 o -6 6 0 46183.93 36711.84 654.04 o -5 6 0 138.23 -77.22 84.39 o -4 6 0 1786.89 1281.98 112.47 o -3 6 0 3509.84 2863.20 128.96 o -2 6 0 1016.59 932.06 84.08 o -1 6 0 1604.19 1625.22 101.19 o 0 6 0 12631.32 12265.52 246.41 o 1 6 0 23656.54 22575.12 353.98 o 2 6 0 17322.39 16357.95 311.19 o 3 6 0 1466.43 1302.28 124.08 o 4 6 0 60.69 -29.04 102.50 o 5 6 0 23131.92 23747.56 453.75 o 6 6 0 728.73 820.12 77.57 o 7 6 0 4991.71 5444.26 259.92 o 8 6 0 371.61 449.66 86.11 o 9 6 0 6671.64 6374.08 329.05 o 10 6 0 2972.33 3051.48 259.79 o 11 6 0 7035.78 7436.95 365.28 o -13 7 0 23.75 -152.72 170.83 o -12 7 0 1003.79 277.14 210.84 o -11 7 0 5.40 -118.22 144.18 o -10 7 0 91.95 8.54 125.73 o -9 7 0 4409.02 2303.81 223.99 o -8 7 0 3377.20 2394.41 190.79 o -7 7 0 0.80 119.92 105.23 o -6 7 0 1067.87 1128.14 90.57 o -5 7 0 71.80 146.92 50.23 o -4 7 0 18866.77 18844.47 358.30 o -3 7 0 12082.77 12186.34 266.45 o -2 7 0 11182.33 10391.36 241.72 o -1 7 0 5720.05 6075.40 186.88 o 0 7 0 26790.03 28256.92 423.66 o 1 7 0 15438.60 14629.12 304.41 o 2 7 0 14424.42 14792.81 325.85 o 3 7 0 10200.38 10015.85 277.80 o 4 7 0 30700.43 28857.46 521.64 o 5 7 0 134.75 360.13 75.85 o 6 7 0 364.41 511.51 77.22 o 7 7 0 1265.48 1290.43 111.41 o 8 7 0 5022.15 4833.61 309.13 o 9 7 0 358.95 103.53 178.02 o 10 7 0 6656.67 7143.26 397.08 o -13 8 0 429.88 131.21 219.02 o -12 8 0 13.32 32.46 152.38 o -11 8 0 2828.03 894.22 193.47 o -10 8 0 1386.17 538.26 125.76 o -9 8 0 182.03 -70.39 139.75 o -8 8 0 4750.40 3238.72 298.91 o -7 8 0 23107.39 17441.30 538.10 o -6 8 0 4626.40 3593.08 224.38 o -5 8 0 3002.03 2984.97 175.75 o -4 8 0 6525.58 7126.30 237.18 o -3 8 0 12091.19 14218.02 302.68 o -2 8 0 12689.29 13216.21 294.52 o -1 8 0 5384.35 5243.42 189.56 o 0 8 0 2491.95 2111.87 140.52 o 1 8 0 16505.07 16073.35 351.34 o 2 8 0 19.27 108.31 95.32 o 3 8 0 72754.47 70322.27 887.32 o 4 8 0 8280.00 8165.49 303.93 o 5 8 0 6700.89 7047.69 303.80 o 6 8 0 256.58 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