#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010719.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_2010719_Fobs loop_ _publ_author_name 'Barlow, Stephen' 'Day, Michael W.' 'Marder, Seth R.' _publ_section_title ; The one-electron oxidation product of a metallocenyl-terminated cyanine ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 303 _journal_page_last 304 _journal_volume 56 _journal_year 2000 _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 101.750 _cell_angle_gamma 90.000 _cell_length_a 19.1780 _cell_length_b 10.9880 _cell_length_c 28.7280 _exptl_crystal_F_000 2992.00 _reflns_d_resolution_high 0.8415 _[local]_cod_data_source_file gd1066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sgb3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 617.57 _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 15709.87 19494.74 430.41 o 3 0 0 224.41 275.85 122.97 o 4 0 0 2625.24 2548.04 172.61 o 5 0 0 1089.91 1089.84 169.23 o 6 0 0 71357.70 72131.50 1545.63 o 7 0 0 692.80 606.97 165.85 o 8 0 0 102994.72 106063.27 2255.27 o 9 0 0 1091.81 1127.64 210.41 o 10 0 0 162.12 247.08 189.54 o 11 0 0 476.84 666.77 222.26 o 12 0 0 52489.60 51973.94 1269.79 o 13 0 0 1581.66 1607.12 253.85 o 14 0 0 4823.44 5698.54 355.95 o 15 0 0 38.27 95.90 258.92 o 16 0 0 13381.10 12986.15 564.66 o 17 0 0 676.91 267.38 308.56 o 18 0 0 14457.66 14293.74 615.43 o 19 0 0 642.30 1506.71 310.26 o 20 0 0 566.27 1054.30 311.38 o 21 0 0 5383.75 6174.64 485.13 o 22 0 0 42.64 402.77 349.74 o 1 1 0 121.42 -1.13 63.74 o 2 1 0 164411.13 176151.02 3048.40 o 3 1 0 736.68 520.66 93.64 o 4 1 0 34235.49 40505.22 745.18 o 5 1 0 405.71 274.72 114.51 o 6 1 0 7385.35 7972.43 218.87 o 7 1 0 15586.77 13685.07 336.20 o 8 1 0 1634.59 1753.79 134.82 o 9 1 0 2757.80 2367.53 160.20 o 10 1 0 133.20 126.92 139.90 o 11 1 0 9729.59 9643.86 319.84 o 12 1 0 15592.76 16669.16 438.87 o 13 1 0 34.40 194.05 159.08 o 14 1 0 28484.40 28409.78 548.87 o 15 1 0 1532.70 1620.10 221.13 o 16 1 0 16.91 -197.44 197.44 o 17 1 0 35.28 27.64 195.74 o 18 1 0 4000.62 3701.63 288.26 o 19 1 0 10188.90 9524.27 419.69 o 20 1 0 17012.20 16193.63 544.92 o 21 1 0 327.92 772.82 248.77 o 22 1 0 1187.48 771.69 271.90 o 0 2 0 322568.13 365163.53 6298.18 o 1 2 0 41.06 135.95 86.87 o 2 2 0 60.79 303.49 93.08 o 3 2 0 4414.73 3138.65 142.15 o 4 2 0 81660.16 89800.25 1597.53 o 5 2 0 3743.75 2870.71 148.36 o 6 2 0 18704.90 17758.44 386.41 o 7 2 0 486.85 623.89 124.10 o 8 2 0 62095.35 65989.02 1229.17 o 9 2 0 1027.60 857.43 139.33 o 10 2 0 1129.65 1510.10 154.56 o 11 2 0 1284.68 1263.58 164.15 o 12 2 0 22354.51 22471.50 532.51 o 13 2 0 15257.30 14293.17 422.51 o 14 2 0 3915.51 3808.80 236.36 o 15 2 0 2601.02 2555.94 236.36 o 16 2 0 5820.59 6406.49 306.31 o 17 2 0 1830.04 2281.79 247.08 o 18 2 0 3295.46 3045.01 276.97 o 19 2 0 18.99 -180.51 239.18 o 20 2 0 8439.38 7955.51 392.05 o 21 2 0 6828.24 6990.89 398.25 o 22 2 0 47.42 -214.92 278.10 o 1 3 0 9.37 31.59 100.97 o 2 3 0 76228.52 74512.57 1339.17 o 3 3 0 1974.49 1480.76 125.23 o 4 3 0 44985.67 47778.16 894.10 o 5 3 0 716.18 371.18 111.13 o 6 3 0 87691.96 99254.01 1790.45 o 7 3 0 982.82 852.92 124.10 o 8 3 0 2812.16 3032.60 163.02 o 9 3 0 768.16 861.38 152.87 o 10 3 0 3582.41 4044.60 214.36 o 11 3 0 1146.85 1206.05 188.41 o 12 3 0 23314.98 23135.44 547.18 o 13 3 0 217.08 438.87 162.46 o 14 3 0 18021.27 17792.85 482.31 o 15 3 0 3323.33 3439.32 251.59 o 16 3 0 41.53 -71.08 195.74 o 17 3 0 192.60 69.38 220.00 o 18 3 0 7329.61 6897.25 353.13 o 19 3 0 10800.03 9135.60 415.74 o 20 3 0 10076.95 9795.04 433.23 o 21 3 0 294.83 -89.13 271.33 o 0 4 0 39233.00 42759.36 810.61 o 1 4 0 283.50 164.15 106.61 o 2 4 0 15796.88 15760.96 356.51 o 3 4 0 1109.27 1185.74 121.85 o 4 4 0 4287.77 3692.04 168.10 o 5 4 0 63.41 89.13 112.82 o 6 4 0 3990.46 5783.72 208.15 o 7 4 0 577.21 795.95 136.51 o 8 4 0 43225.66 44992.64 894.10 o 9 4 0 4258.67 3381.22 223.38 o 10 4 0 7760.87 8163.66 284.87 o 11 4 0 290.33 216.05 151.74 o 12 4 0 9783.05 10177.50 336.77 o 13 4 0 3289.13 3014.55 244.82 o 14 4 0 4286.60 4552.85 260.05 o 15 4 0 263.37 140.46 203.64 o 16 4 0 1.77 179.38 193.49 o 17 4 0 463.45 152.31 232.97 o 18 4 0 323.08 543.23 205.33 o 19 4 0 78.87 -244.82 244.82 o 20 4 0 6119.78 4832.65 348.61 o 21 4 0 2832.21 2822.19 342.41 o 1 5 0 4260.30 3553.83 174.87 o 2 5 0 13996.34 13531.07 334.51 o 3 5 0 476.52 252.15 124.67 o 4 5 0 14868.71 15552.25 377.38 o 5 5 0 66.85 177.13 125.23 o 6 5 0 22646.46 24920.82 547.74 o 7 5 0 3072.58 2949.12 204.20 o 8 5 0 8128.72 7600.12 268.51 o 9 5 0 11.56 76.72 147.79 o 10 5 0 5959.39 5509.00 257.79 o 11 5 0 158.87 337.33 161.33 o 12 5 0 361.99 728.82 172.05 o 13 5 0 4770.41 4273.06 260.61 o 14 5 0 34.75 -59.23 181.08 o 15 5 0 143.25 20.31 209.28 o 16 5 0 2569.70 2908.50 256.67 o 17 5 0 1774.40 1589.07 252.15 o 18 5 0 4356.94 4575.98 305.74 o 19 5 0 1218.31 767.18 282.05 o 20 5 0 2243.56 1976.61 282.61 o 0 6 0 22374.22 23666.83 525.18 o 1 6 0 809.93 882.25 136.51 o 2 6 0 26659.04 28814.81 617.69 o 3 6 0 231.41 428.72 122.41 o 4 6 0 1566.25 1515.74 151.74 o 5 6 0 1753.87 1546.76 165.85 o 6 6 0 3387.33 3076.04 190.10 o 7 6 0 535.12 951.07 161.33 o 8 6 0 1468.96 1284.46 172.05 o 9 6 0 719.48 837.12 178.82 o 10 6 0 9482.66 9585.75 330.56 o 11 6 0 682.21 621.07 179.95 o 12 6 0 32.84 -186.15 186.15 o 13 6 0 1510.49 1428.30 210.97 o 14 6 0 272.30 188.97 187.28 o 15 6 0 4177.66 3686.40 279.79 o 16 6 0 1696.85 1877.33 254.41 o 17 6 0 21.38 191.79 221.69 o 18 6 0 258.91 -142.72 241.43 o 19 6 0 48.03 -273.02 273.02 o 1 7 0 1081.79 1004.66 159.64 o 2 7 0 40.17 136.51 137.08 o 3 7 0 581.13 487.38 161.90 o 4 7 0 59761.42 60100.37 1181.23 o 5 7 0 338.70 410.10 143.85 o 6 7 0 342.30 377.95 155.13 o 7 7 0 2.18 -102.10 164.72 o 8 7 0 9250.19 9389.45 324.92 o 9 7 0 121.56 36.67 180.51 o 10 7 0 691.96 1091.53 199.13 o 11 7 0 1198.07 728.82 204.77 o 12 7 0 1636.97 1495.43 207.59 o 13 7 0 18.94 -28.21 196.87 o 14 7 0 246.09 62.62 207.59 o 15 7 0 480.23 547.18 225.08 o 16 7 0 2828.05 2982.40 288.82 o 17 7 0 2720.85 2542.40 302.36 o 18 7 0 4214.65 3504.75 341.28 o 0 8 0 578.11 526.31 161.33 o 1 8 0 2055.49 2294.76 190.10 o 2 8 0 22557.86 22191.14 548.31 o 3 8 0 618.94 493.02 160.77 o 4 8 0 975.50 876.05 164.15 o 5 8 0 282.43 281.49 163.02 o 6 8 0 7365.62 7498.02 304.61 o 7 8 0 1249.98 1457.64 176.00 o 8 8 0 3636.54 3725.32 230.72 o 9 8 0 1289.37 1370.76 218.87 o 10 8 0 16378.15 17075.32 494.72 o 11 8 0 1283.86 1323.38 223.95 o 12 8 0 723.86 615.43 208.15 o 13 8 0 47.37 41.74 205.33 o 14 8 0 69.59 200.82 211.54 o 15 8 0 4506.31 5012.59 332.82 o 16 8 0 8270.04 7921.66 402.77 o 17 8 0 692.66 184.46 288.82 o 1 9 0 68.88 -24.26 170.92 o 2 9 0 655.22 688.20 177.13 o 3 9 0 535.92 544.92 177.69 o 4 9 0 34876.05 35767.34 811.18 o 5 9 0 124.58 391.49 173.18 o 6 9 0 4046.94 4346.96 264.56 o 7 9 0 198.75 271.90 193.49 o 8 9 0 8759.04 8764.99 354.82 o 9 9 0 1278.88 1515.17 216.61 o 10 9 0 11530.31 11764.31 416.31 o 11 9 0 342.03 359.90 210.97 o 12 9 0 11325.09 11927.34 437.18 o 13 9 0 44.21 69.38 214.92 o 14 9 0 169.92 345.23 235.23 o 15 9 0 0.37 -240.87 242.00 o 16 9 0 10039.83 9581.81 431.54 o 0 10 0 5883.85 6413.26 308.56 o 1 10 0 49.09 -179.38 182.77 o 2 10 0 34048.84 36661.44 849.53 o 3 10 0 5439.57 5982.28 304.05 o 4 10 0 67.35 -168.10 196.31 o 5 10 0 1.58 -182.77 189.54 o 6 10 0 9541.80 9285.09 383.02 o 7 10 0 1241.74 1315.48 219.44 o 8 10 0 12960.06 12794.36 446.77 o 9 10 0 1.83 243.69 202.51 o 10 10 0 21035.24 20358.38 601.33 o 11 10 0 566.26 1193.07 225.64 o 12 10 0 200.73 427.59 233.54 o 13 10 0 261.67 556.20 222.26 o 14 10 0 227.44 753.64 234.67 o 1 11 0 190.05 213.23 186.15 o 2 11 0 72.62 -88.56 198.56 o 3 11 0 275.81 240.31 212.67 o 4 11 0 32252.46 31140.03 785.79 o 5 11 0 1208.62 1134.41 224.51 o 6 11 0 3593.48 4036.70 304.05 o 7 11 0 352.49 451.84 220.00 o 8 11 0 6758.56 6862.28 366.67 o 9 11 0 2443.07 2893.27 288.26 o 10 11 0 5141.00 4625.06 340.72 o 11 11 0 190.21 39.49 240.87 o 12 11 0 9212.50 8810.12 424.20 o 0 12 0 4753.76 4092.55 310.26 o 1 12 0 149.00 -221.13 225.64 o 2 12 0 16423.90 16098.29 542.66 o 3 12 0 837.85 910.46 233.54 o 4 12 0 285.70 564.10 227.90 o 5 12 0 139.64 276.41 235.23 o 6 12 0 2591.64 2713.32 292.77 o 7 12 0 171.23 361.02 230.72 o 8 12 0 3129.95 2956.45 302.92 o 1 13 0 35.30 -143.28 246.51 o 2 13 0 384.26 23.13 243.13 o -22 1 1 756.41 914.97 269.08 o -21 1 1 3192.59 3033.17 290.51 o -20 1 1 691.12 212.10 297.28 o -19 1 1 25.30 -256.67 256.67 o -18 1 1 263.64 335.08 225.64 o -17 1 1 1166.74 936.97 220.00 o -16 1 1 148.06 419.13 195.18 o -15 1 1 341.00 50.77 185.02 o -14 1 1 2750.75 2880.30 222.26 o -13 1 1 4696.52 4763.83 245.38 o -12 1 1 136.49 332.26 147.79 o -11 1 1 83.95 130.31 154.00 o -10 1 1 4366.52 3673.98 203.64 o -9 1 1 953.23 1118.05 141.59 o -8 1 1 16.15 108.87 113.38 o -7 1 1 10333.00 9733.55 254.41 o -6 1 1 1518.29 1351.02 125.79 o -5 1 1 457.90 1056.56 119.59 o -4 1 1 2849.44 2124.40 127.49 o -3 1 1 738.72 588.36 92.51 o -2 1 1 58.85 223.95 75.59 o -1 1 1 979.77 1191.38 72.77 o 0 1 1 131.47 203.64 44.00 o 1 1 1 23403.55 28626.96 517.28 o 2 1 1 737.44 513.33 85.18 o 3 1 1 15466.99 19079.00 374.56 o 4 1 1 8.60 14.67 102.10 o 5 1 1 195831.73 210719.67 2960.96 o 6 1 1 91.39 196.87 113.95 o 7 1 1 1715.97 1568.76 132.56 o 8 1 1 4852.38 4684.29 197.44 o 9 1 1 113.75 566.92 130.31 o 10 1 1 1317.13 980.41 156.82 o 11 1 1 14824.62 16094.91 413.49 o 12 1 1 528.56 588.36 172.61 o 13 1 1 2829.68 2585.27 208.15 o 14 1 1 82.02 303.49 181.64 o 15 1 1 1457.52 1570.46 197.44 o 16 1 1 189.31 397.69 200.82 o 17 1 1 629.01 894.66 202.51 o 18 1 1 372.75 21.44 233.54 o 19 1 1 414.40 194.61 245.95 o 20 1 1 1293.58 1189.69 282.05 o 21 1 1 1013.23 1173.89 250.46 o 22 1 1 184.75 237.49 264.56 o -22 2 1 1661.30 1014.82 311.38 o -21 2 1 2236.73 1648.30 327.74 o -20 2 1 26.59 150.61 245.95 o -19 2 1 5958.76 6412.69 335.64 o -18 2 1 1357.59 762.66 233.54 o -17 2 1 716.08 349.18 230.72 o -16 2 1 2490.81 2477.53 257.23 o -15 2 1 1898.04 2088.86 209.85 o -14 2 1 345.16 658.30 168.67 o -13 2 1 5825.72 5005.83 248.77 o -12 2 1 2186.36 2246.81 191.79 o -11 2 1 6956.49 7274.07 264.56 o -10 2 1 80.87 236.92 125.23 o -9 2 1 11795.13 12383.13 323.23 o -8 2 1 6169.53 5732.95 214.36 o -7 2 1 19083.77 21037.55 450.15 o -6 2 1 5196.70 5090.44 185.59 o -5 2 1 3340.19 3087.32 143.85 o -4 2 1 6.11 201.38 106.05 o -3 2 1 137154.33 162696.67 2838.55 o -2 2 1 60.17 271.90 95.90 o -1 2 1 20055.44 22822.93 436.61 o 0 2 1 191.64 196.87 63.18 o 1 2 1 784.19 946.00 96.46 o 2 2 1 270.96 319.28 98.15 o 3 2 1 3269.54 2746.60 131.44 o 4 2 1 319.70 481.74 107.18 o 6 2 1 4015.40 3567.93 164.72 o 7 2 1 1186.31 1567.07 124.67 o 8 2 1 76.67 -123.54 123.54 o 9 2 1 26.11 61.49 130.31 o 10 2 1 104.15 -98.15 139.33 o 11 2 1 69.35 362.15 140.46 o 12 2 1 8082.86 8403.97 309.13 o 13 2 1 6979.22 5995.26 265.69 o 14 2 1 179.51 77.28 178.82 o 15 2 1 11444.16 11627.80 388.10 o 16 2 1 47.17 67.13 203.64 o 17 2 1 256.92 -66.00 216.05 o 18 2 1 765.52 279.79 256.67 o 19 2 1 185.51 377.95 229.59 o 20 2 1 3020.72 3123.42 312.51 o 21 2 1 490.35 456.92 278.10 o -21 3 1 639.09 971.38 244.82 o -20 3 1 6317.32 6154.33 370.61 o -19 3 1 2087.37 638.00 305.74 o -18 3 1 3997.98 3683.57 316.46 o -17 3 1 13023.38 13061.74 435.49 o -16 3 1 403.54 290.51 197.44 o -15 3 1 5420.94 5396.75 284.31 o -14 3 1 3680.27 3945.32 237.49 o -13 3 1 6110.76 6037.56 273.02 o -12 3 1 3836.89 3817.27 225.64 o -11 3 1 360.38 691.02 159.64 o -10 3 1 10644.52 10052.27 320.41 o -9 3 1 12509.43 11640.77 320.41 o -8 3 1 1636.18 1859.27 152.31 o -7 3 1 47122.52 53013.02 1005.79 o -6 3 1 211.79 116.20 110.56 o -5 3 1 40819.21 44235.05 838.82 o -4 3 1 822.41 823.02 111.69 o -3 3 1 63814.02 73752.16 1330.71 o -2 3 1 3888.50 3343.99 153.44 o -1 3 1 6378.83 8093.71 212.10 o 0 3 1 1248.08 1033.43 80.10 o 1 3 1 4975.26 6576.28 188.97 o 2 3 1 900.16 941.48 111.69 o 3 3 1 3418.96 3607.42 148.36 o 4 3 1 6547.70 5904.44 197.44 o 5 3 1 30109.77 31542.23 623.89 o 6 3 1 1285.53 1019.33 133.13 o 7 3 1 144.68 152.87 118.46 o 8 3 1 837.67 796.51 129.74 o 9 3 1 28953.67 30491.31 645.33 o 10 3 1 3041.67 3270.09 216.61 o 11 3 1 38192.10 38145.03 802.15 o 12 3 1 10.75 -12.97 161.90 o 13 3 1 977.87 856.30 172.05 o 14 3 1 2043.00 2100.15 221.69 o 15 3 1 130.77 -198.56 198.56 o 16 3 1 3940.15 3641.27 261.74 o 17 3 1 3311.42 3522.81 252.72 o 18 3 1 309.61 254.97 244.26 o 19 3 1 7142.89 6612.95 367.79 o 20 3 1 44.89 -93.64 177.13 o 21 3 1 1438.59 1013.12 266.26 o -21 4 1 5211.62 4293.37 372.31 o -20 4 1 3.69 -136.51 250.46 o -19 4 1 11783.74 11337.85 459.18 o -18 4 1 2966.48 3655.37 276.41 o -17 4 1 8105.97 8386.48 371.74 o -16 4 1 7267.86 7782.33 342.97 o -15 4 1 367.25 -124.67 188.97 o -14 4 1 3615.02 2991.99 242.00 o -13 4 1 23574.32 24746.51 599.64 o -12 4 1 118.05 248.77 160.77 o -11 4 1 31643.18 31506.13 691.02 o 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272.46 o -20 5 1 3497.36 3051.78 311.95 o -19 5 1 2312.83 1968.15 311.38 o -18 5 1 3724.07 3905.27 318.72 o -17 5 1 3251.64 2761.83 274.72 o -16 5 1 440.89 504.31 215.49 o -15 5 1 19812.79 20549.04 561.28 o -14 5 1 254.14 440.00 187.28 o -13 5 1 5777.47 5933.77 280.36 o -12 5 1 3773.22 4434.96 235.23 o -11 5 1 13.93 108.87 156.26 o -10 5 1 5077.14 4996.80 249.33 o -9 5 1 5781.44 6071.41 248.77 o -8 5 1 84.53 -120.15 143.85 o -7 5 1 124221.63 133565.97 2418.30 o -6 5 1 29.60 -137.08 137.08 o -5 5 1 36633.11 37715.74 759.84 o -4 5 1 166.98 276.97 116.77 o -3 5 1 2047.42 2239.48 144.41 o -2 5 1 14.99 -54.15 116.77 o -1 5 1 40034.03 43091.63 837.69 o 0 5 1 381.27 402.20 81.23 o 1 5 1 65211.68 68305.77 1269.79 o 2 5 1 985.84 658.30 122.97 o 3 5 1 51829.92 52658.76 1005.79 o 4 5 1 26.15 -54.15 117.90 o 5 5 1 2445.04 3062.50 169.79 o 6 5 1 1454.21 1363.99 156.82 o 7 5 1 216.89 407.28 145.54 o 8 5 1 2943.52 2114.81 186.72 o 9 5 1 15795.01 16752.09 434.36 o 10 5 1 421.61 980.41 161.90 o 11 5 1 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