#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228071.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228071_Fobs loop_ _publ_author_name 'Danish, Muhammad' 'Ghafoor, Sabiha' 'Tahir, M. Nawaz' 'Ahmad, Nazir' 'Hamid, Masood' _publ_section_title ; Octamethylbis(\m~2~-2-methylbenzoato-\k^2^O:O')bis(2-methylbenzoato-\kO)di-\m~3~-oxido-tetratin(IV) ; _journal_coeditor_code WM2399 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1268 _journal_page_last m1269 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.300 _cell_angle_beta 72.850 _cell_angle_gamma 71.876 _cell_length_a 10.0413 _cell_length_b 10.1280 _cell_length_c 12.0910 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file wm2399Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SD12_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.61 _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 1339.62 1385.07 21.56 o 3 0 0 11751.33 11684.85 314.19 o 4 0 0 899.46 905.01 12.97 o 5 0 0 6271.27 6417.20 88.99 o 6 0 0 3655.16 3838.32 77.09 o 7 0 0 35.48 38.03 4.02 o 8 0 0 13.03 12.13 1.83 o 9 0 0 1766.98 1772.98 44.43 o 10 0 0 22.34 13.00 4.39 o 11 0 0 684.36 705.89 22.94 o 12 0 0 17.01 16.43 9.42 o -11 1 0 257.94 265.50 22.64 o -10 1 0 128.98 126.34 7.94 o -9 1 0 527.16 533.80 20.04 o -8 1 0 3233.69 3265.85 70.66 o -7 1 0 1380.49 1360.92 27.36 o -6 1 0 207.62 188.35 7.01 o -5 1 0 865.39 891.27 24.45 o -4 1 0 3970.21 4262.93 80.90 o -3 1 0 9919.33 9765.51 186.74 o 0 1 0 1032.83 1038.31 13.22 o 2 1 0 2493.52 2671.12 26.68 o 3 1 0 237.33 206.87 3.12 o 4 1 0 309.80 322.71 10.27 o 5 1 0 527.03 579.49 10.53 o 6 1 0 7243.90 7366.62 125.79 o 7 1 0 4890.25 5058.98 116.29 o 8 1 0 34.80 38.15 3.16 o 9 1 0 15.98 15.66 2.72 o 10 1 0 542.13 546.22 14.07 o 11 1 0 584.31 574.10 15.07 o 12 1 0 819.62 784.36 19.02 o -11 2 0 546.97 527.39 32.66 o -10 2 0 873.19 903.09 42.68 o -9 2 0 5.19 8.21 2.38 o -8 2 0 491.04 499.53 26.85 o -5 2 0 5036.20 4930.02 141.26 o -4 2 0 258.04 275.11 14.43 o -3 2 0 104.60 112.01 7.81 o 0 2 0 1053.82 1093.90 10.25 o 1 2 0 2587.31 2615.62 26.28 o 3 2 0 653.08 643.56 7.72 o 4 2 0 9442.30 9432.57 105.73 o 5 2 0 1300.97 1292.59 15.26 o 6 2 0 158.34 153.88 8.59 o 7 2 0 4899.71 5033.68 92.80 o 8 2 0 1259.46 1308.83 25.19 o 9 2 0 697.95 677.78 16.49 o 10 2 0 110.08 107.11 6.49 o 11 2 0 62.70 53.92 5.06 o 12 2 0 462.58 465.04 14.44 o -11 3 0 2.93 -6.21 6.21 o -10 3 0 1214.72 1178.00 51.70 o -9 3 0 1144.42 1040.14 45.08 o -8 3 0 130.40 107.80 13.22 o -7 3 0 4.65 -0.20 5.21 o -6 3 0 1172.80 1101.26 41.88 o -5 3 0 1240.28 1189.62 42.48 o -4 3 0 11374.92 11212.14 219.69 o -3 3 0 362.03 308.88 7.29 o -2 3 0 10.18 21.23 1.19 o 0 3 0 11095.23 10691.19 295.15 o 1 3 0 3140.36 3183.56 30.18 o 2 3 0 173.50 148.76 4.03 o 3 3 0 918.70 980.25 13.80 o 4 3 0 5647.21 5597.23 62.05 o 5 3 0 12876.86 13104.24 243.03 o 6 3 0 543.10 597.43 9.50 o 7 3 0 132.56 125.39 3.60 o 8 3 0 588.67 562.61 14.40 o 9 3 0 20.17 17.00 3.32 o 10 3 0 1765.69 1787.71 39.00 o 11 3 0 600.35 610.88 17.08 o 12 3 0 17.53 16.91 3.94 o -10 4 0 0.08 -5.41 5.41 o -9 4 0 1094.87 991.05 44.68 o -8 4 0 497.83 467.64 19.64 o -7 4 0 905.29 895.27 39.27 o -6 4 0 1263.71 1202.65 46.09 o -5 4 0 17.13 17.23 5.81 o -4 4 0 1930.68 1943.62 32.74 o -3 4 0 16924.07 17219.58 633.89 o -2 4 0 2086.17 2246.46 34.10 o -1 4 0 421.31 398.74 5.83 o 0 4 0 4122.55 4269.73 40.36 o 1 4 0 3.87 2.25 0.95 o 2 4 0 11402.33 11368.08 127.75 o 3 4 0 2707.88 2678.63 28.12 o 4 4 0 3.15 2.16 1.44 o 5 4 0 678.73 605.59 10.63 o 6 4 0 1551.23 1439.83 21.26 o 7 4 0 30.16 31.28 2.74 o 8 4 0 1239.44 1231.61 21.93 o 9 4 0 0.91 1.53 2.99 o 10 4 0 125.74 126.07 7.48 o 11 4 0 1387.49 1405.99 35.55 o 12 4 0 199.64 186.79 10.97 o -9 5 0 15.55 8.82 6.41 o -8 5 0 381.12 398.14 26.45 o -7 5 0 156.59 139.46 16.03 o -6 5 0 1965.00 1915.93 58.01 o -5 5 0 3499.53 3534.69 50.47 o -4 5 0 29.15 22.91 1.78 o -3 5 0 1147.86 1187.82 17.39 o -2 5 0 10398.71 11145.86 222.65 o -1 5 0 1265.56 1237.95 13.55 o 0 5 0 6572.37 6896.54 69.11 o 1 5 0 36.90 42.21 1.69 o 2 5 0 665.87 723.51 9.67 o 3 5 0 7750.29 7400.27 84.39 o 4 5 0 3693.52 3598.27 46.99 o 5 5 0 1.82 1.04 1.57 o 6 5 0 9.48 7.63 1.77 o 7 5 0 767.50 760.68 13.70 o 8 5 0 455.54 481.43 11.93 o 9 5 0 2363.97 2384.40 45.68 o 10 5 0 9.39 9.79 3.46 o 11 5 0 76.49 67.38 8.53 o 12 5 0 488.07 468.77 20.85 o -9 6 0 0.08 -4.06 4.26 o -8 6 0 481.92 463.87 29.86 o -7 6 0 18.42 11.42 7.21 o -6 6 0 38.33 33.34 4.04 o -5 6 0 2566.70 2501.79 43.17 o -4 6 0 2625.24 2628.61 39.23 o -3 6 0 199.98 225.51 6.12 o -2 6 0 108.94 115.18 5.64 o -1 6 0 2166.98 2126.46 31.51 o 0 6 0 2713.93 2861.93 40.92 o 1 6 0 6460.06 6391.00 93.86 o 2 6 0 1706.34 1762.08 22.71 o 3 6 0 1112.68 1190.14 16.20 o 4 6 0 5546.68 5519.59 70.58 o 5 6 0 865.39 884.70 15.17 o 6 6 0 1106.68 1063.61 19.93 o 7 6 0 787.48 761.16 14.28 o 8 6 0 0.39 1.64 2.21 o 9 6 0 1568.84 1555.56 28.47 o 10 6 0 1301.22 1306.06 40.88 o 11 6 0 30.22 23.67 8.52 o 12 6 0 10.15 3.70 8.42 o -8 7 0 94.55 66.31 9.21 o -7 7 0 1546.50 1536.07 62.32 o -6 7 0 42.85 45.40 3.09 o -5 7 0 41.54 39.07 3.39 o -4 7 0 2573.92 2519.47 44.40 o -3 7 0 1880.32 1802.72 33.37 o -2 7 0 1919.63 1905.82 28.69 o -1 7 0 719.86 699.11 13.14 o 0 7 0 287.07 258.29 7.00 o 1 7 0 1328.27 1352.52 20.54 o 2 7 0 6509.05 6330.45 95.16 o 3 7 0 122.01 133.11 8.78 o 4 7 0 770.02 775.82 13.40 o 5 7 0 208.44 221.21 6.66 o 6 7 0 180.56 175.22 7.08 o 7 7 0 2990.97 2954.65 47.51 o 8 7 0 1197.17 1168.65 27.33 o 9 7 0 6.49 2.27 3.51 o 10 7 0 695.49 673.40 30.06 o 11 7 0 433.81 442.41 20.61 o 12 7 0 45.83 41.87 8.67 o -7 8 0 298.57 306.17 24.45 o -6 8 0 1545.33 1528.20 29.32 o -5 8 0 10.93 6.39 2.88 o -4 8 0 128.50 119.94 6.36 o -3 8 0 302.41 303.80 7.43 o -2 8 0 376.77 349.62 12.65 o -1 8 0 2495.62 2529.00 66.09 o 0 8 0 1799.34 1791.91 31.95 o 1 8 0 75.92 68.65 4.32 o 2 8 0 1007.54 1020.93 22.79 o 3 8 0 2849.63 2815.25 50.93 o 4 8 0 330.90 298.80 8.10 o 5 8 0 988.10 959.72 19.23 o 6 8 0 10.58 8.84 2.73 o 7 8 0 319.38 293.99 14.44 o 8 8 0 2060.94 2039.52 42.73 o 9 8 0 214.16 207.34 10.81 o 10 8 0 125.24 116.78 11.76 o 11 8 0 34.31 25.68 7.08 o 12 8 0 28.38 31.96 7.92 o -6 9 0 177.21 152.42 12.62 o -5 9 0 502.07 504.47 14.90 o -4 9 0 144.10 148.27 7.63 o -3 9 0 1128.83 1124.16 24.77 o -2 9 0 87.12 76.36 6.91 o -1 9 0 129.11 132.58 8.27 o 0 9 0 2729.53 2719.67 50.46 o 1 9 0 409.95 398.74 10.69 o 2 9 0 456.29 427.13 11.24 o 3 9 0 65.67 60.18 4.67 o 4 9 0 553.30 532.09 13.11 o 5 9 0 1363.02 1343.79 25.32 o 6 9 0 1252.61 1235.02 35.77 o 7 9 0 0.77 -3.04 3.04 o 8 9 0 193.67 206.08 10.71 o 9 9 0 1212.76 1213.66 30.33 o 10 9 0 22.32 13.48 6.65 o 11 9 0 249.00 280.28 18.13 o -5 10 0 12.11 17.91 3.76 o -4 10 0 217.01 234.74 9.80 o -3 10 0 330.71 324.09 11.97 o -2 10 0 1826.44 1809.42 43.89 o -1 10 0 6.07 -1.09 3.39 o 0 10 0 3.34 -4.62 4.62 o 1 10 0 1786.36 1840.46 34.02 o 2 10 0 104.60 90.41 5.94 o 3 10 0 1445.17 1429.94 29.27 o 4 10 0 179.72 188.95 8.10 o 5 10 0 5.27 1.15 4.36 o 6 10 0 1097.55 1028.27 25.38 o 7 10 0 1019.31 1038.09 33.36 o 8 10 0 43.89 39.16 7.79 o 9 10 0 90.80 88.54 8.60 o 10 10 0 41.06 45.24 8.67 o -3 11 0 0.70 3.76 3.28 o -2 11 0 561.77 565.09 20.37 o -1 11 0 984.39 968.68 29.12 o 0 11 0 82.75 66.68 8.10 o 1 11 0 65.25 56.95 6.10 o 2 11 0 163.93 156.27 9.91 o 3 11 0 256.44 246.86 9.54 o 4 11 0 1617.78 1558.51 34.52 o 5 11 0 273.77 270.95 17.80 o 6 11 0 6.41 -3.17 3.17 o 7 11 0 444.83 459.28 16.23 o 8 11 0 274.98 257.09 16.15 o 9 11 0 158.93 149.42 14.02 o 10 11 0 64.84 50.69 13.02 o -2 12 0 12.34 10.42 4.27 o -1 12 0 371.44 384.42 17.24 o 0 12 0 477.83 483.63 32.26 o 1 12 0 248.08 234.16 14.18 o 2 12 0 388.60 429.56 15.71 o 3 12 0 0.39 -3.43 3.88 o 4 12 0 198.35 189.47 10.23 o 5 12 0 803.62 822.52 23.11 o 6 12 0 46.40 43.14 6.30 o 7 12 0 127.80 100.42 11.72 o 8 12 0 9.77 0.89 5.56 o 1 13 0 48.80 52.63 8.27 o 2 13 0 475.30 487.94 22.00 o 3 13 0 378.76 380.83 33.06 o 4 13 0 1.26 -2.15 5.11 o 5 13 0 68.53 77.75 15.23 o 6 13 0 305.83 315.00 18.28 o -5 -13 1 159.33 145.02 13.04 o -4 -13 1 1.55 -3.95 4.81 o -3 -13 1 175.64 214.52 14.81 o -2 -13 1 209.39 182.54 21.84 o -1 -13 1 170.46 158.49 13.32 o -8 -12 1 187.81 215.48 15.65 o -7 -12 1 0.37 -5.00 5.16 o -6 -12 1 54.47 43.27 6.45 o -5 -12 1 672.46 704.66 21.31 o -4 -12 1 160.22 151.97 11.36 o -3 -12 1 67.25 63.89 8.64 o -2 -12 1 126.64 127.57 9.43 o -1 -12 1 80.80 75.37 7.57 o 0 -12 1 578.35 615.63 23.39 o 1 -12 1 551.31 575.22 22.30 o 2 -12 1 2.12 -3.75 3.75 o -9 -11 1 68.25 56.76 9.91 o -8 -11 1 277.49 278.48 19.54 o -7 -11 1 622.46 615.26 19.74 o -6 -11 1 15.86 12.14 4.47 o -5 -11 1 133.06 132.36 9.23 o -4 -11 1 996.24 1044.85 26.32 o -3 -11 1 14.88 10.58 3.65 o -2 -11 1 715.96 743.60 25.08 o -1 -11 1 0.97 1.21 3.31 o 0 -11 1 0.46 -3.23 3.23 o 1 -11 1 1028.35 1071.77 31.50 o 2 -11 1 563.10 554.92 20.39 o 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477.57 465.96 8.93 o 3 -7 1 1708.50 1711.26 49.51 o 4 -7 1 3405.30 3329.83 57.45 o 5 -7 1 195.64 181.63 6.95 o 6 -7 1 2.57 5.68 1.98 o 7 -7 1 794.50 757.22 38.87 o 8 -7 1 106.69 120.43 17.83 o -12 -6 1 27.43 15.85 6.50 o -11 -6 1 0.51 -5.51 5.51 o -10 -6 1 765.13 760.54 29.56 o -9 -6 1 849.38 870.40 28.52 o -8 -6 1 129.86 137.36 6.74 o -7 -6 1 19.16 21.25 3.20 o -6 -6 1 125.36 120.52 5.17 o -5 -6 1 860.12 808.72 14.46 o -4 -6 1 7889.99 7616.58 95.88 o -3 -6 1 893.68 905.03 14.53 o -2 -6 1 968.61 983.90 13.11 o -1 -6 1 6258.95 6067.68 71.02 o 0 -6 1 1508.90 1547.76 22.45 o 1 -6 1 4103.29 4259.77 61.49 o 2 -6 1 822.64 839.99 12.97 o 3 -6 1 0.93 1.77 1.53 o 4 -6 1 1372.15 1430.22 23.41 o 5 -6 1 2460.24 2478.05 44.53 o 6 -6 1 0.21 2.75 1.52 o 7 -6 1 439.31 434.36 18.63 o 8 -6 1 83.44 78.55 14.03 o 9 -6 1 34.34 34.66 11.02 o -12 -5 1 549.45 565.97 23.76 o -11 -5 1 104.33 114.29 10.88 o -10 -5 1 0.01 -0.78 2.75 o -9 -5 1 791.98 771.85 20.13 o -8 -5 1 212.86 205.50 7.63 o -7 -5 1 866.76 862.77 15.24 o -6 -5 1 979.23 960.68 16.12 o -5 -5 1 14.54 9.80 1.88 o -4 -5 1 3286.99 3267.37 43.37 o -3 -5 1 15914.67 15570.99 189.31 o -2 -5 1 149.83 173.53 4.21 o -1 -5 1 854.00 825.98 9.43 o 0 -5 1 2447.88 2518.51 29.92 o 1 -5 1 43.62 25.94 1.63 o 2 -5 1 11067.27 11369.62 148.27 o 3 -5 1 3712.79 3761.26 54.45 o 4 -5 1 176.14 178.78 4.85 o 5 -5 1 510.25 493.68 9.55 o 6 -5 1 2709.49 2554.42 58.53 o 7 -5 1 216.60 229.66 9.38 o 8 -5 1 1598.06 1553.50 60.91 o 9 -5 1 1.96 11.42 8.22 o 10 -5 1 55.74 44.28 11.22 o -12 -4 1 198.60 203.73 10.62 o -11 -4 1 851.61 834.79 21.82 o -10 -4 1 69.01 82.00 6.66 o -9 -4 1 185.51 180.87 8.40 o -8 -4 1 98.26 89.28 5.03 o -7 -4 1 223.28 231.52 7.22 o -6 -4 1 5049.76 5223.23 66.90 o -5 -4 1 4668.94 4687.30 69.78 o -4 -4 1 790.98 809.49 13.09 o -3 -4 1 1675.65 1663.44 21.27 o -2 -4 1 7430.82 7327.97 77.53 o -1 -4 1 3309.79 3188.00 32.78 o 0 -4 1 8796.22 8718.68 98.37 o 1 -4 1 90.23 89.45 1.83 o 2 -4 1 686.89 691.84 10.89 o 3 -4 1 11751.64 11847.91 379.71 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