#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012050.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_2012050_Fobs loop_ _publ_author_name 'Jian, Fangfang' 'Wang, Ying' 'Lu, Lude' 'Yang, Xujie' 'Wang, Xin' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Razak, Ibrahim Abdul' _publ_section_title ; (2-Methylquinolin-8-olato)iron(III) and -copper(II) complexes ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 714 _journal_page_last 716 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 123.571 _cell_angle_gamma 90.000 _cell_length_a 23.8220 _cell_length_b 16.0839 _cell_length_c 15.6819 _exptl_crystal_F_000 2200.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sk1467Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JFF81M in C2/c 9/4/2000' _shelx_refln_list_code 4 _shelx_f_calc_maximum 515.52 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 112671.30 86325.89 3063.71 o 4 0 0 15832.39 16894.34 590.94 o 6 0 0 22.04 46.77 29.83 o 8 0 0 4153.35 3806.13 181.67 o 10 0 0 4140.39 3702.53 226.45 o 12 0 0 4879.51 4511.97 341.88 o 14 0 0 4524.71 4347.65 277.75 o 16 0 0 1263.39 1133.77 129.76 o 18 0 0 3214.49 2994.42 317.52 o 20 0 0 831.84 802.65 130.38 o 22 0 0 2507.87 2171.77 211.02 o 24 0 0 206.57 505.21 206.79 o 1 1 0 39985.28 30366.46 849.36 o 3 1 0 10847.29 9842.31 633.99 o 5 1 0 2573.04 2298.70 88.96 o 7 1 0 2403.56 2639.52 103.56 o 9 1 0 1122.47 1042.50 65.84 o 11 1 0 219.19 203.52 38.58 o 13 1 0 5766.97 6453.43 356.50 o 15 1 0 9864.00 9280.58 421.45 o 17 1 0 4334.48 4252.81 202.12 o 19 1 0 41.74 127.84 62.70 o 21 1 0 1613.51 1581.80 141.64 o 23 1 0 150.72 215.02 91.12 o 25 1 0 35.66 190.15 125.36 o 0 2 0 157832.63 123512.24 4838.25 o 2 2 0 28066.98 24804.37 659.92 o 4 2 0 4898.34 4476.90 233.00 o 6 2 0 6049.06 5695.30 350.65 o 8 2 0 28144.85 27995.93 997.70 o 10 2 0 4249.27 3976.63 151.22 o 12 2 0 7025.14 6418.02 266.28 o 14 2 0 247.61 184.53 45.75 o 16 2 0 1190.95 1129.52 106.64 o 18 2 0 719.67 787.34 104.47 o 20 2 0 5572.87 5380.95 288.82 o 22 2 0 233.39 242.95 88.40 o 24 2 0 68.30 97.68 151.77 o 1 3 0 1213.45 1184.63 71.68 o 3 3 0 21755.60 19930.51 532.94 o 5 3 0 20676.80 22272.56 692.91 o 7 3 0 5000.01 4434.92 229.97 o 9 3 0 3928.40 4059.59 169.36 o 11 3 0 1172.84 1389.40 85.06 o 13 3 0 777.95 749.25 70.51 o 15 3 0 3269.44 3378.63 163.23 o 17 3 0 6039.77 6199.93 266.87 o 19 3 0 864.41 722.94 97.93 o 21 3 0 398.89 287.07 87.32 o 23 3 0 874.75 985.46 162.28 o 25 3 0 463.59 452.71 145.16 o 0 4 0 9144.64 8354.08 1135.22 o 2 4 0 1504.35 1278.35 55.21 o 4 4 0 39839.44 42727.25 1308.12 o 6 4 0 5184.66 5790.05 197.41 o 8 4 0 3155.14 2936.12 115.98 o 10 4 0 1755.16 1622.49 118.38 o 12 4 0 22.39 64.95 42.83 o 14 4 0 359.54 284.36 58.76 o 16 4 0 1407.64 1262.05 98.94 o 18 4 0 2722.26 2767.13 179.52 o 20 4 0 1220.55 1157.10 155.38 o 22 4 0 324.79 323.30 123.52 o 24 4 0 215.07 237.20 222.67 o 1 5 0 17.75 15.11 17.24 o 3 5 0 4328.04 2035.89 1093.77 o 5 5 0 2401.64 2281.70 95.70 o 7 5 0 4.48 15.71 26.10 o 9 5 0 3709.54 3833.17 145.38 o 11 5 0 60.43 21.27 30.74 o 13 5 0 3298.97 3368.55 140.94 o 15 5 0 996.10 1066.25 78.25 o 17 5 0 205.20 177.34 60.63 o 19 5 0 2502.57 2255.83 211.21 o 21 5 0 5.12 68.11 96.09 o 23 5 0 12.19 87.80 101.67 o 25 5 0 15.08 152.79 118.38 o 0 6 0 2860.36 2588.53 364.41 o 2 6 0 1879.45 1968.52 76.80 o 4 6 0 6928.24 7375.63 598.91 o 6 6 0 13803.60 15795.11 456.35 o 8 6 0 16601.16 17885.34 569.92 o 10 6 0 4725.35 5104.44 188.29 o 12 6 0 418.68 304.41 47.38 o 14 6 0 1619.37 1756.22 98.17 o 16 6 0 1690.80 1863.35 143.19 o 18 6 0 224.26 233.39 107.03 o 20 6 0 16.71 -29.14 89.69 o 22 6 0 104.94 33.60 107.66 o 24 6 0 22.15 72.07 110.05 o 1 7 0 1163.05 1010.95 56.85 o 3 7 0 5522.45 4553.31 491.69 o 5 7 0 13363.26 12359.91 1153.19 o 7 7 0 9048.82 9369.67 280.76 o 9 7 0 38.72 21.06 29.21 o 11 7 0 1159.98 1239.37 74.87 o 13 7 0 4908.83 5004.65 227.46 o 15 7 0 1276.69 1437.38 107.06 o 17 7 0 541.75 564.89 97.06 o 19 7 0 569.32 473.47 125.15 o 21 7 0 241.06 243.93 124.80 o 23 7 0 462.89 419.63 162.13 o 0 8 0 275.66 164.83 76.02 o 2 8 0 5476.33 4812.22 266.89 o 4 8 0 8334.70 8267.95 362.99 o 6 8 0 2376.73 2616.55 146.05 o 8 8 0 2883.73 2399.40 388.41 o 10 8 0 10890.56 10974.67 372.50 o 12 8 0 1311.69 1379.52 103.22 o 14 8 0 670.58 783.18 81.84 o 16 8 0 7.42 5.76 73.27 o 18 8 0 171.41 195.89 88.62 o 20 8 0 1583.32 1632.47 197.34 o 22 8 0 516.78 361.53 264.65 o 1 9 0 13072.88 11654.06 574.08 o 3 9 0 8683.77 8425.16 413.44 o 5 9 0 13072.51 11762.42 911.15 o 7 9 0 4621.91 5069.66 250.84 o 9 9 0 836.96 858.23 76.92 o 11 9 0 3530.94 3842.03 185.47 o 13 9 0 713.51 662.95 78.02 o 15 9 0 1216.43 1309.92 127.89 o 17 9 0 91.24 154.44 106.13 o 19 9 0 2.92 13.93 106.96 o 21 9 0 578.75 572.72 156.24 o 23 9 0 723.77 722.07 173.72 o 0 10 0 2518.88 2238.71 149.55 o 2 10 0 1558.95 1154.19 147.10 o 4 10 0 33.54 63.04 53.01 o 6 10 0 1709.52 1454.27 107.33 o 8 10 0 1315.62 1412.15 113.69 o 10 10 0 10268.18 11354.46 441.93 o 12 10 0 3927.14 4533.36 215.25 o 14 10 0 1159.20 1288.33 109.92 o 16 10 0 708.14 771.85 114.01 o 18 10 0 2282.02 2401.64 187.49 o 20 10 0 2869.29 3010.97 356.41 o 22 10 0 595.46 676.61 173.86 o 1 11 0 18.32 86.33 32.61 o 3 11 0 3785.66 2822.25 164.77 o 5 11 0 4279.42 4406.10 225.33 o 7 11 0 1016.05 964.14 97.73 o 9 11 0 3355.32 3156.43 166.16 o 11 11 0 1761.42 1793.68 132.35 o 13 11 0 532.13 614.24 88.73 o 15 11 0 1580.59 1874.74 165.81 o 17 11 0 497.83 635.10 118.01 o 19 11 0 286.22 239.85 130.58 o 21 11 0 57.13 107.81 131.36 o 0 12 0 1373.66 1031.19 98.30 o 2 12 0 6887.35 5974.93 281.43 o 4 12 0 220.45 161.65 53.26 o 6 12 0 172.05 207.07 61.86 o 8 12 0 3403.10 3432.11 198.09 o 10 12 0 5251.39 6066.87 272.22 o 12 12 0 3191.70 3330.07 181.12 o 14 12 0 561.91 686.26 114.33 o 16 12 0 5.08 -17.59 75.72 o 18 12 0 1073.16 1274.28 159.01 o 20 12 0 551.78 975.60 204.40 o 1 13 0 215.51 253.27 55.04 o 3 13 0 3002.29 2544.03 165.14 o 5 13 0 2294.78 2125.55 143.07 o 7 13 0 316.21 295.36 71.93 o 9 13 0 210.26 159.81 61.30 o 11 13 0 342.72 292.42 74.46 o 13 13 0 526.34 579.51 94.40 o 15 13 0 649.98 689.93 124.54 o 17 13 0 98.93 166.75 163.74 o 19 13 0 1.49 186.78 152.12 o 0 14 0 1110.95 857.45 161.45 o 2 14 0 1826.70 1496.77 152.35 o 4 14 0 2532.49 2418.76 156.03 o 6 14 0 93.43 84.66 64.67 o 8 14 0 36.24 69.02 62.28 o 10 14 0 282.03 410.41 86.67 o 12 14 0 145.69 156.80 74.46 o 14 14 0 356.75 371.03 104.95 o 16 14 0 1.73 -20.97 118.53 o 18 14 0 89.23 13.16 123.07 o 1 15 0 11.46 -31.97 55.81 o 3 15 0 20.84 1.10 58.40 o 5 15 0 1881.85 1421.33 156.76 o 7 15 0 35.38 105.86 85.80 o 9 15 0 2.05 32.66 64.08 o 11 15 0 2.44 53.60 68.24 o 13 15 0 252.03 252.20 101.57 o 15 15 0 58.38 223.53 144.74 o 17 15 0 30.51 121.69 115.93 o 0 16 0 142.12 167.78 122.57 o 2 16 0 338.15 255.93 90.71 o 4 16 0 14.50 -29.08 62.86 o 6 16 0 341.55 264.68 126.00 o 8 16 0 60.93 84.31 94.57 o 10 16 0 115.35 91.25 78.17 o 12 16 0 120.16 250.47 93.95 o 14 16 0 16.32 144.80 107.00 o 16 16 0 23.55 44.76 126.09 o 1 17 0 49.53 -16.16 69.89 o 3 17 0 2.10 -53.79 72.30 o 5 17 0 4.80 80.05 128.76 o 7 17 0 142.70 84.77 93.23 o 9 17 0 157.32 130.01 110.20 o 11 17 0 344.60 356.46 132.32 o 13 17 0 154.14 74.60 101.99 o 15 17 0 124.78 234.85 162.22 o 0 18 0 901.80 863.24 199.26 o 2 18 0 721.22 586.73 127.64 o 4 18 0 233.92 274.53 112.38 o 6 18 0 223.41 238.86 112.02 o 8 18 0 230.85 230.67 109.77 o 10 18 0 630.16 505.62 133.92 o 12 18 0 5.69 156.86 152.36 o 1 19 0 18.90 -17.92 83.09 o 3 19 0 797.35 728.93 145.97 o 5 19 0 2193.77 1742.07 201.60 o 7 19 0 481.04 410.05 134.38 o 9 19 0 14.97 -23.80 103.92 o 0 20 0 499.79 333.54 187.55 o 2 20 0 466.16 359.84 127.53 o 4 20 0 26.13 97.70 116.72 o 6 20 0 425.74 411.35 141.54 o -25 1 1 406.30 341.51 102.20 o -23 1 1 1137.81 1093.39 130.40 o -21 1 1 237.60 222.23 68.23 o -19 1 1 1.09 44.43 52.03 o -17 1 1 4041.40 3923.80 185.18 o -15 1 1 2451.28 2360.58 129.06 o -13 1 1 1654.30 1672.05 87.34 o -11 1 1 1198.41 1129.23 64.12 o -9 1 1 498.85 592.14 48.48 o -7 1 1 194.37 149.87 25.21 o -5 1 1 3274.64 3098.00 219.98 o -3 1 1 23439.09 21240.52 757.40 o -1 1 1 57077.45 52493.20 1821.56 o 1 1 1 10547.68 9969.59 549.26 o 3 1 1 35166.56 33997.21 1691.59 o 5 1 1 4819.64 5055.83 244.09 o 7 1 1 2688.89 2688.83 118.50 o 9 1 1 225.88 210.87 35.38 o 11 1 1 51.39 56.26 33.91 o 13 1 1 1151.67 1240.17 90.17 o 15 1 1 2362.44 2251.68 131.08 o 17 1 1 1322.16 1358.94 127.91 o 19 1 1 2398.60 2175.83 164.37 o 21 1 1 531.58 484.01 97.14 o 23 1 1 0.65 17.61 96.59 o -26 2 1 118.90 69.65 114.25 o -24 2 1 477.82 471.32 130.29 o -22 2 1 21.60 96.00 76.49 o -20 2 1 632.55 717.94 101.85 o -18 2 1 2746.26 2632.72 146.98 o -16 2 1 4684.10 4416.18 177.52 o -14 2 1 120.46 67.79 36.18 o -12 2 1 1352.30 1205.14 88.18 o -10 2 1 37.50 9.24 24.82 o -8 2 1 3497.06 2997.22 122.71 o -6 2 1 46588.12 47639.49 1331.17 o -4 2 1 144.24 187.03 37.62 o -2 2 1 1395.65 1518.73 55.60 o 0 2 1 3917.63 4085.07 144.53 o 2 2 1 49074.59 43550.06 1151.67 o 4 2 1 6573.54 6535.12 313.31 o 6 2 1 510.48 460.01 45.01 o 8 2 1 17.00 19.26 33.59 o 10 2 1 35.41 92.14 38.90 o 12 2 1 12269.13 12194.21 529.81 o 14 2 1 229.09 199.13 58.73 o 16 2 1 1062.56 1130.56 114.50 o 18 2 1 3.93 31.63 71.99 o 20 2 1 89.10 54.03 89.76 o 22 2 1 16.76 189.60 88.51 o 24 2 1 10.31 108.16 117.51 o -25 3 1 173.78 333.76 139.72 o -23 3 1 42.27 51.53 144.37 o -21 3 1 157.99 155.90 78.42 o -19 3 1 60.42 28.46 94.72 o -17 3 1 9514.66 10008.39 390.40 o -15 3 1 4921.46 4686.57 203.62 o -13 3 1 12972.23 13368.81 492.44 o -11 3 1 580.78 357.15 45.34 o -9 3 1 12454.08 14610.40 465.46 o -7 3 1 5900.62 6189.95 207.04 o -5 3 1 233982.72 209954.69 5810.39 o -3 3 1 26295.51 23048.60 1840.36 o -1 3 1 3422.22 3479.48 117.51 o 1 3 1 12409.31 11173.17 899.42 o 3 3 1 3348.29 2883.98 141.12 o 5 3 1 5661.91 4987.46 193.29 o 7 3 1 8459.83 7927.49 449.33 o 9 3 1 1766.14 1638.50 131.06 o 11 3 1 25.30 4.15 38.39 o 13 3 1 4124.87 4268.44 193.74 o 15 3 1 8047.07 8942.57 357.32 o 17 3 1 157.31 212.45 64.54 o 19 3 1 61.21 65.31 73.53 o 21 3 1 2.35 38.56 85.58 o 23 3 1 770.20 663.52 150.74 o -26 4 1 808.93 687.18 165.99 o -24 4 1 53.29 52.96 103.08 o -22 4 1 654.16 655.00 152.24 o -20 4 1 447.74 490.54 91.70 o -18 4 1 8485.39 7919.94 376.08 o -16 4 1 6194.64 6337.40 265.36 o -14 4 1 103.86 126.85 36.41 o -12 4 1 219.07 141.64 33.03 o -10 4 1 5397.79 4906.60 248.92 o 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4894.58 248.37 o 5 5 1 19111.64 18699.44 591.64 o 7 5 1 38196.53 39727.25 1232.13 o 9 5 1 7020.65 8183.05 315.92 o 11 5 1 1828.90 1684.19 102.69 o 13 5 1 2341.91 2276.50 129.98 o 15 5 1 5762.40 5732.61 250.75 o 17 5 1 1043.43 1086.15 101.07 o 19 5 1 1158.76 1093.33 159.37 o 21 5 1 28.44 -9.09 87.57 o 23 5 1 287.44 314.33 134.57 o -24 6 1 35.00 -15.66 106.06 o -22 6 1 388.22 454.18 140.11 o -20 6 1 2469.71 2346.19 221.25 o -18 6 1 1648.63 1636.20 173.71 o -16 6 1 1492.07 1477.63 101.54 o -14 6 1 237.89 189.89 42.86 o -12 6 1 1892.83 1985.01 102.99 o -10 6 1 9158.63 8398.95 283.67 o -8 6 1 55113.57 56973.66 1752.23 o -6 6 1 10413.61 11686.12 655.11 o -4 6 1 535.84 457.21 58.90 o -2 6 1 720.61 470.59 30.93 o 0 6 1 443.81 694.86 46.52 o 2 6 1 1377.75 1167.17 87.27 o 4 6 1 14919.20 15923.10 567.58 o 6 6 1 17.21 13.84 24.93 o 8 6 1 11969.08 12671.11 446.34 o 10 6 1 8554.75 8759.39 317.44 o 12 6 1 8472.62 8712.25 526.62 o 14 6 1 150.79 104.08 48.25 o 16 6 1 1933.71 1808.27 180.74 o 18 6 1 849.22 788.35 141.14 o 20 6 1 940.27 972.07 155.52 o 22 6 1 874.03 934.38 158.04 o -25 7 1 235.14 71.47 135.89 o -23 7 1 413.29 492.12 143.50 o -21 7 1 131.44 239.48 114.59 o -19 7 1 2.49 -4.54 86.84 o -17 7 1 118.97 89.85 65.24 o -15 7 1 2275.64 2573.63 144.40 o -13 7 1 1028.69 1082.26 71.93 o -11 7 1 626.85 583.73 49.52 o -9 7 1 2978.03 3016.83 120.79 o -7 7 1 325.94 145.79 42.05 o -5 7 1 2817.13 2203.74 129.62 o -3 7 1 12980.48 11784.51 885.27 o -1 7 1 6.74 20.63 24.65 o 1 7 1 2358.06 2578.71 113.70 o 3 7 1 14462.74 14098.08 506.02 o 5 7 1 13481.49 14376.77 518.54 o 7 7 1 21621.13 22954.99 726.49 o 9 7 1 9351.51 10539.30 362.74 o 11 7 1 7.50 -15.67 41.55 o 13 7 1 13144.98 14150.55 536.46 o 15 7 1 3099.64 3341.47 175.71 o 17 7 1 782.08 841.17 138.67 o 19 7 1 2.46 26.52 91.50 o 21 7 1 7.47 -31.91 96.09 o 23 7 1 192.65 143.59 123.99 o -24 8 1 62.28 142.80 131.70 o -22 8 1 1.81 105.89 110.02 o -20 8 1 342.11 508.67 135.20 o -18 8 1 528.66 712.81 105.17 o -16 8 1 1693.01 1679.40 156.35 o 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