#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201201.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_2201201_Fobs loop_ _publ_author_name 'Cotton, F. Albert' 'Donahue, James P.' 'Lin, Chun' 'Murillo, Carlos A.' 'Rockwell, Jeffrey' _publ_section_title ; A molecular pair having two quadruply bonded dimolybdenum units linked by a terephthalate dianion ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m298 _journal_page_last m300 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.621 _cell_angle_gamma 90.000 _cell_length_a 14.6579 _cell_length_b 18.1630 _cell_length_c 19.2685 _exptl_crystal_F_000 2324.00 _reflns_d_resolution_high 0.8385 _[local]_cod_data_source_file wn6096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xl in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.98 _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+1/2' '-x, -y, -z' 'x, -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 86777.82 94617.86 2359.29 o 3 0 0 158385.02 179823.75 4434.45 o 4 0 0 241.87 314.69 142.06 o 5 0 0 8043.11 9367.02 411.80 o 6 0 0 1534.58 1895.34 228.38 o 7 0 0 60.09 91.71 158.24 o 8 0 0 2077.57 1613.02 269.74 o 9 0 0 24.66 -188.81 188.81 o 10 0 0 22267.94 22316.13 863.15 o 11 0 0 20849.02 20208.59 852.36 o 12 0 0 12893.16 13204.46 708.51 o 13 0 0 17429.70 17205.54 825.39 o 14 0 0 1948.52 2299.95 438.77 o 15 0 0 6869.84 7579.57 577.23 o 16 0 0 366.38 588.02 348.86 o 17 0 0 909.84 492.72 347.06 o 1 1 0 64027.81 73261.99 1837.80 o 2 1 0 1686.06 5291.28 145.59 o 3 1 0 35800.23 47752.92 718.30 o 4 1 0 5988.11 5174.81 215.86 o 5 1 0 14137.18 14468.25 798.42 o 6 1 0 1229.20 1435.18 150.28 o 7 1 0 2763.46 2351.48 198.99 o 8 1 0 136.81 165.55 134.33 o 9 1 0 19.49 5.59 143.67 o 10 1 0 817.99 756.04 339.87 o 11 1 0 6980.69 6811.91 361.09 o 12 1 0 2341.32 2845.75 315.98 o 13 1 0 2491.01 3272.09 334.41 o 14 1 0 4944.81 5094.90 458.55 o 15 1 0 13.28 -48.40 258.05 o 16 1 0 1282.75 1356.25 277.76 o 17 1 0 493.48 429.16 256.81 o 0 2 0 31176.20 28987.49 539.13 o 1 2 0 18210.43 14904.91 183.68 o 2 2 0 10596.57 9080.17 169.67 o 3 2 0 4083.04 5392.24 132.37 o 4 2 0 154.15 192.51 49.62 o 5 2 0 115.07 74.81 49.18 o 6 2 0 8704.42 7408.81 257.22 o 7 2 0 1760.51 1925.93 181.43 o 8 2 0 3498.26 3203.69 280.84 o 9 2 0 1320.52 923.54 185.59 o 10 2 0 577.29 433.87 184.16 o 11 2 0 1966.51 2247.60 363.24 o 12 2 0 290.89 64.64 305.70 o 13 2 0 55.40 -148.88 398.31 o 14 2 0 204.38 -24.65 219.58 o 15 2 0 437.82 268.66 243.66 o 16 2 0 164.72 88.52 499.01 o 17 2 0 602.97 510.51 348.86 o 1 3 0 101619.54 129446.13 1398.19 o 2 3 0 7228.63 9044.75 153.71 o 3 3 0 4835.47 6410.06 157.86 o 4 3 0 147.20 37.90 49.77 o 5 3 0 1850.39 1737.17 159.11 o 6 3 0 146.49 177.91 61.86 o 7 3 0 805.17 570.88 73.93 o 8 3 0 508.64 566.61 76.97 o 9 3 0 2225.04 2690.56 238.77 o 10 3 0 452.19 343.82 176.25 o 11 3 0 5247.20 5179.55 658.15 o 12 3 0 2395.39 2269.91 281.43 o 13 3 0 284.67 335.58 217.27 o 14 3 0 2125.68 2356.09 298.74 o 15 3 0 0.11 170.09 241.81 o 16 3 0 924.81 963.25 256.38 o 17 3 0 8.62 -224.68 293.11 o 0 4 0 43.91 73.21 63.98 o 1 4 0 1671.73 2361.20 76.00 o 2 4 0 274.49 623.27 54.31 o 3 4 0 12161.18 15597.90 244.23 o 4 4 0 8.00 118.29 62.80 o 5 4 0 3606.92 3903.86 124.88 o 6 4 0 26446.35 28160.74 426.32 o 7 4 0 29.65 256.51 74.04 o 8 4 0 5091.58 4050.04 281.53 o 9 4 0 5956.78 5987.48 362.34 o 10 4 0 6.24 -82.58 158.71 o 11 4 0 1022.58 877.55 394.71 o 12 4 0 3448.99 3747.24 318.61 o 13 4 0 1839.90 2075.76 277.91 o 14 4 0 263.27 -100.52 276.93 o 15 4 0 195.76 205.28 221.19 o 16 4 0 50.75 367.57 240.23 o 17 4 0 7.19 -171.94 368.64 o 1 5 0 2342.86 2524.93 86.05 o 2 5 0 27156.21 33059.20 409.38 o 3 5 0 39514.61 42906.18 521.32 o 4 5 0 8282.46 8103.60 165.09 o 5 5 0 58963.36 63781.94 856.05 o 6 5 0 32638.70 37164.32 545.15 o 7 5 0 38366.29 38087.82 564.37 o 8 5 0 27150.28 27920.82 450.54 o 9 5 0 1852.15 1961.10 160.80 o 10 5 0 9744.15 8888.85 368.74 o 11 5 0 521.63 300.23 280.53 o 12 5 0 57.37 42.90 178.77 o 13 5 0 169.60 39.84 195.02 o 14 5 0 21.10 43.98 200.31 o 15 5 0 329.61 186.05 248.16 o 16 5 0 653.61 616.71 244.48 o 0 6 0 1066.82 1340.52 120.03 o 1 6 0 5514.51 6348.99 126.44 o 2 6 0 903.68 1222.45 76.05 o 3 6 0 3211.67 3088.63 107.79 o 4 6 0 8794.99 9440.31 237.88 o 5 6 0 7167.62 7614.03 190.08 o 6 6 0 7392.21 7329.42 199.60 o 7 6 0 22215.69 22444.83 385.66 o 8 6 0 8288.93 8773.89 225.24 o 9 6 0 11938.38 11289.01 313.11 o 10 6 0 413.93 433.70 177.83 o 11 6 0 1751.50 1872.45 458.55 o 12 6 0 1036.28 766.06 224.43 o 13 6 0 118.69 -195.42 235.57 o 14 6 0 51.17 -206.03 206.03 o 15 6 0 156.89 -403.53 541.27 o 16 6 0 890.36 737.03 589.82 o 1 7 0 14421.50 14893.60 217.10 o 2 7 0 2118.61 2485.66 105.80 o 3 7 0 3145.45 3270.63 114.79 o 4 7 0 4728.60 5759.14 194.80 o 5 7 0 3732.89 3272.39 219.32 o 6 7 0 396.77 332.39 70.79 o 7 7 0 156.70 68.84 66.81 o 8 7 0 1662.53 2093.58 136.72 o 9 7 0 3118.65 3107.06 235.59 o 10 7 0 1.28 64.92 157.42 o 11 7 0 2866.24 2488.69 269.33 o 12 7 0 478.07 159.22 194.06 o 13 7 0 139.59 -51.40 201.44 o 14 7 0 2977.15 2658.44 307.14 o 15 7 0 25.37 -9.15 231.32 o 16 7 0 1147.90 1245.80 291.63 o 0 8 0 43892.61 47640.07 657.36 o 1 8 0 8.91 -4.15 52.98 o 2 8 0 15644.11 17185.21 273.65 o 3 8 0 79.09 125.12 65.20 o 4 8 0 14276.51 15178.66 341.78 o 5 8 0 2197.78 2380.88 152.66 o 6 8 0 4592.33 4178.76 263.97 o 7 8 0 4921.88 4189.61 183.75 o 8 8 0 7307.53 6632.14 253.13 o 9 8 0 3793.07 3945.66 215.72 o 10 8 0 1337.39 1544.07 224.24 o 11 8 0 927.81 354.32 195.29 o 12 8 0 605.60 442.41 206.97 o 13 8 0 1604.36 1288.07 247.30 o 14 8 0 165.91 246.20 258.95 o 15 8 0 2094.52 2494.55 476.53 o 16 8 0 93.67 -123.73 248.44 o 1 9 0 7.84 -47.58 47.58 o 2 9 0 8663.73 9060.88 193.16 o 3 9 0 2791.37 3081.18 124.36 o 4 9 0 881.14 919.11 121.79 o 5 9 0 326.40 181.16 91.90 o 6 9 0 99.48 73.16 98.20 o 7 9 0 2408.45 2773.07 180.96 o 8 9 0 3028.46 3252.86 170.89 o 9 9 0 491.58 510.22 138.53 o 10 9 0 1385.66 1312.46 273.33 o 11 9 0 619.75 423.19 283.22 o 12 9 0 24.95 44.97 186.60 o 13 9 0 245.23 356.49 222.74 o 14 9 0 362.55 549.85 243.48 o 15 9 0 481.94 361.26 248.04 o 0 10 0 14200.82 14436.51 289.15 o 1 10 0 959.65 844.69 69.11 o 2 10 0 2778.75 2459.00 101.08 o 3 10 0 4428.45 4316.57 144.36 o 4 10 0 31.31 35.58 93.12 o 5 10 0 3185.34 2758.86 174.33 o 6 10 0 292.52 206.54 108.47 o 7 10 0 212.36 126.57 107.83 o 8 10 0 2486.98 2430.94 181.17 o 9 10 0 68.98 -19.59 93.53 o 10 10 0 2796.09 3005.48 270.08 o 11 10 0 90.42 -30.57 180.22 o 12 10 0 925.61 947.97 239.96 o 13 10 0 2218.58 1936.20 288.81 o 14 10 0 4.15 134.46 234.40 o 15 10 0 2437.23 2801.72 346.35 o 1 11 0 22723.48 22487.10 281.74 o 2 11 0 2789.31 2807.57 112.22 o 3 11 0 4657.36 4175.25 127.27 o 4 11 0 8631.43 9756.87 221.96 o 5 11 0 1867.85 1772.08 122.27 o 6 11 0 1526.11 1667.58 123.32 o 7 11 0 46.12 -85.51 85.51 o 8 11 0 277.37 105.09 97.18 o 9 11 0 74.98 -96.72 96.72 o 10 11 0 62.27 -45.13 324.58 o 11 11 0 1086.66 1224.14 240.95 o 12 11 0 2777.66 2889.58 310.19 o 13 11 0 325.71 137.93 225.47 o 14 11 0 2970.40 3431.86 349.81 o 0 12 0 1821.96 1949.20 143.04 o 1 12 0 29.34 17.19 60.14 o 2 12 0 1485.60 1469.21 99.20 o 3 12 0 1291.00 1207.50 94.60 o 4 12 0 1567.15 1595.54 126.49 o 5 12 0 678.75 592.70 109.81 o 6 12 0 15649.32 15685.28 314.26 o 7 12 0 7266.48 7669.76 225.51 o 8 12 0 548.95 387.12 118.00 o 9 12 0 467.41 487.44 119.61 o 10 12 0 68.57 -9.77 222.98 o 11 12 0 2.59 -196.84 196.84 o 12 12 0 182.96 137.78 226.24 o 13 12 0 251.06 -58.62 225.05 o 14 12 0 7.93 174.53 245.92 o 1 13 0 1946.81 1879.68 102.83 o 2 13 0 28.77 -69.66 69.66 o 3 13 0 6553.02 6651.78 184.96 o 4 13 0 61.91 51.09 98.16 o 5 13 0 13876.52 12553.09 287.20 o 6 13 0 7136.22 8500.93 251.79 o 7 13 0 19732.95 20937.29 395.59 o 8 13 0 6173.00 6356.84 228.44 o 9 13 0 2238.04 2380.75 170.35 o 10 13 0 2312.98 2817.66 442.37 o 11 13 0 204.32 263.82 369.54 o 12 13 0 560.53 517.04 236.57 o 13 13 0 77.27 115.40 240.23 o 0 14 0 588.35 596.96 116.71 o 1 14 0 21.13 -32.92 66.80 o 2 14 0 1239.30 1301.36 106.64 o 3 14 0 1217.31 1256.68 123.04 o 4 14 0 36.44 -103.58 105.81 o 5 14 0 1594.78 1757.42 155.24 o 6 14 0 284.70 569.27 147.55 o 7 14 0 607.75 711.95 165.09 o 8 14 0 3438.02 3298.95 282.91 o 9 14 0 335.13 257.09 151.14 o 10 14 0 1250.14 1588.71 282.81 o 11 14 0 127.66 19.49 218.43 o 12 14 0 558.66 295.45 240.28 o 13 14 0 511.92 642.60 274.51 o 1 15 0 461.55 355.14 81.57 o 2 15 0 49.90 -7.97 81.07 o 3 15 0 534.41 593.06 123.19 o 4 15 0 715.78 391.42 125.37 o 5 15 0 3629.38 3688.88 201.58 o 6 15 0 2592.05 2925.29 214.70 o 7 15 0 4521.91 4225.76 215.19 o 8 15 0 3660.46 3873.62 210.91 o 9 15 0 119.42 -15.12 149.43 o 10 15 0 761.18 1213.62 272.31 o 11 15 0 433.05 423.12 310.20 o 12 15 0 0.19 -267.88 328.18 o 0 16 0 93.01 46.47 112.56 o 1 16 0 143.80 20.63 77.83 o 2 16 0 367.12 394.62 104.20 o 3 16 0 11.22 -106.38 106.38 o 4 16 0 1748.96 1765.56 165.66 o 5 16 0 446.24 184.41 126.80 o 6 16 0 9490.35 9879.33 284.36 o 7 16 0 3146.75 3773.42 208.03 o 8 16 0 2422.11 3073.71 210.28 o 9 16 0 3841.28 4066.71 256.48 o 10 16 0 2.45 176.00 239.66 o 11 16 0 563.61 647.48 266.27 o 1 17 0 2812.72 3056.43 167.47 o 2 17 0 624.03 456.37 126.27 o 3 17 0 28.60 -113.94 113.94 o 4 17 0 485.79 197.21 140.50 o 5 17 0 3785.69 4375.50 230.10 o 6 17 0 456.27 197.57 137.09 o 7 17 0 724.87 544.71 153.28 o 8 17 0 519.85 495.72 155.75 o 9 17 0 95.55 -38.07 159.09 o 10 17 0 141.38 196.78 459.45 o 0 18 0 18606.99 17775.66 501.25 o 1 18 0 1387.99 1272.87 143.85 o 2 18 0 2312.26 2255.59 179.73 o 3 18 0 1532.65 1759.47 170.29 o 4 18 0 117.12 -62.56 132.67 o 5 18 0 319.84 148.43 137.23 o 6 18 0 102.46 -10.98 150.17 o 7 18 0 117.05 -10.64 142.43 o 8 18 0 134.68 33.89 152.55 o 9 18 0 6.47 -164.11 164.11 o 1 19 0 1248.80 1579.33 235.55 o 2 19 0 341.55 71.42 134.03 o 3 19 0 173.41 5.90 133.18 o 4 19 0 140.52 -93.05 135.92 o 5 19 0 241.06 70.85 140.69 o 6 19 0 92.67 -62.65 143.91 o 7 19 0 358.99 -14.71 148.09 o 8 19 0 201.10 -98.97 152.18 o 0 20 0 4599.77 4690.07 370.71 o 1 20 0 103.80 -55.16 184.45 o 2 20 0 1101.88 1200.16 290.18 o 3 20 0 1765.69 1732.57 213.47 o 4 20 0 120.44 -157.48 157.48 o 5 20 0 7.77 -138.44 138.44 o 6 20 0 105.19 -49.77 151.39 o 1 21 0 6308.87 6330.74 341.95 o 2 21 0 1666.69 2124.30 268.11 o 3 21 0 1089.34 808.18 200.41 o 4 21 0 1766.84 1762.24 218.31 o -17 1 1 273.43 248.44 326.38 o -16 1 1 1360.39 1328.80 275.92 o -15 1 1 664.34 796.14 284.12 o -14 1 1 2512.57 3086.86 323.38 o -13 1 1 2596.03 3131.65 316.61 o -12 1 1 16527.48 15643.69 539.13 o -11 1 1 7158.74 6984.17 386.62 o -10 1 1 356.34 441.04 187.73 o -9 1 1 3568.34 3389.61 246.04 o -8 1 1 137.70 -74.41 121.31 o -7 1 1 153.76 42.70 176.23 o -6 1 1 7446.67 7026.48 264.47 o -5 1 1 2652.97 2462.15 174.80 o -4 1 1 12648.95 13231.47 332.51 o -3 1 1 3314.85 3854.80 160.85 o -2 1 1 23784.87 32032.59 596.35 o -1 1 1 74532.69 85214.88 2132.71 o 1 1 1 71123.21 93577.89 1352.09 o 2 1 1 3860.97 6953.49 120.23 o 3 1 1 4283.24 4544.81 111.57 o 4 1 1 1450.83 1818.67 184.02 o 5 1 1 6291.96 5824.13 215.95 o 6 1 1 936.93 1085.67 73.99 o 7 1 1 1350.76 1471.53 158.85 o 8 1 1 157.34 121.70 56.07 o 9 1 1 5880.14 5444.48 288.63 o 10 1 1 146.99 -33.15 176.02 o 11 1 1 13261.68 12844.16 465.99 o 12 1 1 2319.40 2671.94 302.56 o 13 1 1 685.62 783.72 251.01 o 14 1 1 5250.39 4995.58 346.96 o 15 1 1 335.15 467.06 248.60 o 16 1 1 2105.40 2440.83 363.24 o 17 1 1 78.93 118.39 244.21 o -17 2 1 104.34 192.89 243.38 o -16 2 1 443.46 711.25 255.01 o -15 2 1 2276.16 2821.51 320.79 o -14 2 1 23.83 -196.91 196.91 o -13 2 1 7172.48 7172.03 378.69 o -12 2 1 5079.36 4195.65 565.55 o -11 2 1 2120.26 2050.76 295.81 o -10 2 1 4456.89 3799.26 273.38 o -9 2 1 2.85 -73.54 143.08 o -8 2 1 353.01 399.18 139.25 o -7 2 1 106.01 249.32 118.27 o -6 2 1 38.28 -54.43 54.43 o -5 2 1 3671.37 3449.90 176.50 o -4 2 1 2670.40 2359.03 86.74 o -3 2 1 2166.87 3313.52 70.13 o -2 2 1 9921.57 13841.01 160.38 o -1 2 1 16841.11 21346.28 230.22 o 0 2 1 85855.86 131899.70 1708.74 o 1 2 1 1548.23 679.63 47.69 o 2 2 1 2034.40 1597.42 109.91 o 3 2 1 946.70 1435.58 73.21 o 4 2 1 15183.29 17168.21 315.59 o 5 2 1 601.98 847.52 71.33 o 6 2 1 908.76 1029.88 77.80 o 7 2 1 929.63 677.15 75.33 o 8 2 1 846.54 947.35 82.83 o 9 2 1 1240.34 1056.46 116.74 o 10 2 1 7254.47 6782.29 334.65 o 11 2 1 33.70 -181.03 181.03 o 12 2 1 12661.40 11801.69 692.32 o 13 2 1 3294.88 3796.83 330.54 o 14 2 1 1551.12 1477.31 360.55 o 15 2 1 4668.38 4655.76 341.90 o 16 2 1 73.86 102.09 233.85 o 17 2 1 646.31 896.17 279.05 o -17 3 1 262.31 523.55 262.17 o -16 3 1 2.03 20.35 223.76 o -15 3 1 12.64 -128.49 217.27 o -14 3 1 672.23 665.68 238.55 o -13 3 1 5.44 -194.82 194.82 o -12 3 1 7.17 -228.70 300.31 o -11 3 1 2903.95 2918.23 544.87 o -10 3 1 3444.01 3599.35 283.06 o -9 3 1 463.41 454.65 159.25 o -8 3 1 333.08 189.48 77.70 o -7 3 1 2911.95 2535.92 209.46 o -6 3 1 2766.50 2780.41 106.75 o -5 3 1 1610.35 1402.29 113.17 o -4 3 1 3933.02 3717.08 111.31 o -3 3 1 3924.07 5167.18 92.62 o -2 3 1 49710.71 62395.08 694.69 o -1 3 1 2212.92 1552.26 54.95 o 0 3 1 13033.84 19625.39 251.38 o 1 3 1 146.60 275.67 51.85 o 2 3 1 2497.81 2925.15 111.49 o 3 3 1 14865.86 18718.44 327.63 o 4 3 1 3383.23 2981.98 110.50 o 5 3 1 22909.28 23609.46 358.58 o 6 3 1 664.08 857.50 91.62 o 7 3 1 6978.75 5854.22 267.86 o 8 3 1 9319.80 8030.47 194.40 o 9 3 1 525.30 548.73 108.40 o 10 3 1 6481.97 5418.55 598.81 o 11 3 1 2603.33 2471.09 333.57 o 12 3 1 37.05 -26.82 203.26 o 13 3 1 1529.80 1444.42 329.08 o 14 3 1 187.41 198.37 214.79 o 15 3 1 385.45 419.75 245.05 o 16 3 1 12.21 -150.59 300.31 o 17 3 1 1752.56 2538.30 806.51 o -17 4 1 216.74 569.87 266.12 o -16 4 1 303.22 724.57 259.86 o -15 4 1 91.36 -15.02 388.42 o -14 4 1 365.88 130.61 217.33 o -13 4 1 158.80 5.22 192.26 o -12 4 1 12.17 -62.83 190.01 o -11 4 1 2165.88 2339.99 258.64 o -10 4 1 41.18 -144.39 144.39 o -9 4 1 10661.65 8535.03 342.04 o -8 4 1 31.16 27.68 67.77 o -7 4 1 20005.56 19043.18 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