#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016661.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_2016661_Fobs loop_ _publ_author_name 'Li, Mingtian' 'Huang, Jun' 'Zhou, Xuan' 'Fang, Hua' 'Ding, Liyun' _publ_section_title ; Two novel mixed-ligand complexes containing organosulfonate ligands ; _journal_coeditor_code BG3074 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m250 _journal_page_last m253 _journal_volume 64 _journal_year 2008 _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 106.305 _cell_angle_gamma 90.000 _cell_length_a 9.2553 _cell_length_b 15.6133 _cell_length_c 8.1857 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file bg3074IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' lmt in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 172.55 _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 1 0 0 5345.26 5253.09 230.93 o 2 0 0 6812.49 6731.35 249.26 o 3 0 0 138.96 125.82 2.98 o 4 0 0 745.15 631.81 10.01 o 5 0 0 8338.71 8115.88 102.33 o 6 0 0 4380.87 4433.16 58.07 o 7 0 0 873.69 877.43 14.92 o 8 0 0 385.97 370.57 8.70 o 9 0 0 2266.36 2113.95 32.13 o 10 0 0 2700.34 2647.65 69.71 o 11 0 0 2273.76 2227.29 48.79 o 1 1 0 1224.72 1371.50 11.29 o 2 1 0 1000.56 1106.00 10.43 o 3 1 0 297.36 264.51 8.27 o 4 1 0 5619.05 5754.27 63.67 o 5 1 0 57.45 48.88 1.83 o 6 1 0 275.95 258.15 4.30 o 7 1 0 81.79 88.00 2.53 o 8 1 0 192.28 181.16 4.05 o 9 1 0 206.10 204.71 4.66 o 10 1 0 17.38 19.28 2.12 o 11 1 0 5.33 2.66 3.33 o 0 2 0 29775.15 24365.49 577.27 o 1 2 0 3525.12 3570.70 70.93 o 2 2 0 1185.10 1303.95 14.00 o 3 2 0 1885.18 1957.23 18.26 o 4 2 0 4.78 33.18 3.83 o 5 2 0 5375.86 5429.93 43.66 o 6 2 0 2429.60 2438.32 23.83 o 7 2 0 1264.82 1267.77 14.09 o 8 2 0 1696.66 1682.48 20.96 o 9 2 0 853.43 798.80 12.45 o 10 2 0 1421.79 1357.37 19.01 o 11 2 0 1272.73 1268.93 18.81 o 1 3 0 7212.98 7133.65 71.36 o 2 3 0 3515.70 3698.85 84.78 o 3 3 0 341.41 447.20 5.93 o 4 3 0 3014.20 3088.43 32.59 o 5 3 0 3.53 1.44 0.60 o 6 3 0 205.30 184.05 3.51 o 7 3 0 1823.18 1739.95 20.98 o 8 3 0 573.44 502.90 8.69 o 9 3 0 12.03 14.88 1.99 o 10 3 0 69.09 71.84 4.71 o 11 3 0 129.95 129.15 4.96 o 0 4 0 2553.22 2606.56 27.46 o 1 4 0 2437.10 2459.33 25.41 o 2 4 0 14634.44 14617.70 145.10 o 3 4 0 15489.94 15619.24 312.80 o 4 4 0 3746.92 3533.21 37.09 o 5 4 0 4228.41 4287.33 46.32 o 6 4 0 2731.67 2678.99 30.34 o 7 4 0 2113.79 1988.32 20.28 o 8 4 0 2960.00 2999.10 34.29 o 9 4 0 1244.81 1148.57 16.28 o 10 4 0 142.58 145.92 4.88 o 11 4 0 145.50 142.21 5.23 o 1 5 0 2107.87 2121.11 17.48 o 2 5 0 1758.92 1693.72 18.29 o 3 5 0 52.49 49.67 4.46 o 4 5 0 151.41 183.51 3.58 o 5 5 0 639.91 650.73 9.02 o 6 5 0 101.79 106.02 3.83 o 7 5 0 28.60 24.95 2.13 o 8 5 0 275.33 241.64 5.68 o 9 5 0 9.50 13.79 1.82 o 10 5 0 26.45 22.97 2.32 o 11 5 0 3.07 3.50 1.54 o 0 6 0 593.39 644.78 9.55 o 1 6 0 3951.14 3989.83 32.20 o 2 6 0 4049.91 3872.91 39.92 o 3 6 0 9620.10 9638.67 103.50 o 4 6 0 1496.54 1438.48 16.65 o 5 6 0 945.24 956.62 12.25 o 6 6 0 736.83 716.72 10.23 o 7 6 0 2010.60 1894.20 22.76 o 8 6 0 1941.85 1897.71 23.44 o 9 6 0 2120.61 2010.77 34.89 o 10 6 0 196.71 201.62 5.87 o 11 6 0 10.49 18.32 6.30 o 1 7 0 170.81 226.98 2.82 o 2 7 0 24.53 27.28 2.35 o 3 7 0 18.35 19.00 1.69 o 4 7 0 76.53 81.43 5.63 o 5 7 0 67.14 65.29 4.72 o 6 7 0 8.95 14.11 2.08 o 7 7 0 66.38 70.66 2.82 o 8 7 0 0.02 4.97 2.48 o 9 7 0 138.45 137.32 3.94 o 10 7 0 55.53 63.51 3.46 o 11 7 0 7.77 9.50 2.06 o 0 8 0 643.78 549.21 9.68 o 1 8 0 8802.31 8785.80 77.48 o 2 8 0 5146.62 5005.91 40.49 o 3 8 0 3401.85 3390.28 31.21 o 4 8 0 2056.71 2020.29 22.78 o 5 8 0 42.49 49.36 3.37 o 6 8 0 1127.49 1114.84 14.62 o 7 8 0 1886.16 1771.60 21.78 o 8 8 0 1890.62 1883.26 23.53 o 9 8 0 738.41 746.59 12.31 o 10 8 0 550.32 547.42 10.62 o 1 9 0 434.83 410.54 5.14 o 2 9 0 820.57 834.26 8.56 o 3 9 0 90.54 82.29 2.24 o 4 9 0 1335.90 1293.83 15.73 o 5 9 0 146.35 129.79 4.30 o 6 9 0 10.04 11.16 1.36 o 7 9 0 96.87 98.19 3.46 o 8 9 0 1.54 1.93 1.51 o 9 9 0 391.42 374.32 8.14 o 10 9 0 57.63 50.53 3.28 o 0 10 0 4973.49 4969.27 63.58 o 1 10 0 3111.23 3069.47 28.58 o 2 10 0 1607.57 1552.49 19.26 o 3 10 0 941.16 941.34 10.35 o 4 10 0 2770.00 2671.14 29.61 o 5 10 0 845.39 860.85 11.90 o 6 10 0 2349.77 2312.97 27.03 o 7 10 0 1153.84 1095.40 15.20 o 8 10 0 281.20 276.58 6.47 o 9 10 0 639.25 643.30 11.36 o 10 10 0 635.49 630.16 13.97 o 1 11 0 43.37 46.56 2.11 o 2 11 0 32.89 37.45 1.49 o 3 11 0 89.70 93.49 4.15 o 4 11 0 305.91 302.88 5.70 o 5 11 0 248.49 254.28 5.36 o 6 11 0 2.53 2.02 1.04 o 7 11 0 79.92 79.03 5.64 o 8 11 0 36.63 41.76 2.68 o 9 11 0 77.18 82.41 3.81 o 0 12 0 2296.27 2245.02 43.13 o 1 12 0 1895.66 1899.15 29.86 o 2 12 0 398.90 400.39 6.53 o 3 12 0 292.44 291.43 5.49 o 4 12 0 1638.96 1587.26 19.26 o 5 12 0 1885.72 1837.85 22.24 o 6 12 0 1411.47 1372.47 17.94 o 7 12 0 423.77 437.76 9.79 o 8 12 0 49.43 47.09 3.83 o 9 12 0 376.45 405.27 8.77 o 1 13 0 658.24 653.74 11.66 o 2 13 0 629.02 615.65 11.27 o 3 13 0 240.55 247.78 6.37 o 4 13 0 133.15 126.87 4.52 o 5 13 0 5.44 7.75 2.04 o 6 13 0 10.56 10.25 1.52 o 7 13 0 56.58 56.20 2.86 o 8 13 0 117.41 119.55 4.59 o 9 13 0 0.09 2.04 1.44 o 0 14 0 510.82 537.21 14.72 o 1 14 0 1527.65 1561.26 23.14 o 2 14 0 1906.94 1864.78 26.84 o 3 14 0 1061.50 997.12 16.54 o 4 14 0 943.94 884.29 15.41 o 5 14 0 800.10 771.60 15.43 o 6 14 0 642.88 638.15 12.96 o 7 14 0 340.42 352.96 9.33 o 8 14 0 571.52 590.39 14.74 o 1 15 0 81.40 86.01 3.75 o 2 15 0 74.52 94.52 11.28 o 3 15 0 136.46 133.49 5.39 o 4 15 0 39.59 32.90 2.68 o 5 15 0 289.31 274.69 12.38 o 6 15 0 2.51 2.46 1.35 o 7 15 0 35.19 35.15 4.23 o 8 15 0 0.74 3.42 3.07 o 0 16 0 118.69 130.93 6.80 o 1 16 0 254.79 262.92 7.04 o 2 16 0 613.84 598.69 11.81 o 3 16 0 1466.16 1416.26 22.41 o 4 16 0 212.02 209.14 11.63 o 5 16 0 303.15 294.84 8.15 o 6 16 0 143.40 150.02 5.84 o 7 16 0 392.80 418.62 10.76 o 1 17 0 42.86 33.31 3.86 o 2 17 0 33.34 43.66 10.41 o 3 17 0 7.01 5.63 1.64 o 4 17 0 39.18 35.68 3.15 o 5 17 0 39.68 38.41 3.14 o 6 17 0 12.78 14.10 2.36 o 0 18 0 620.51 580.46 17.16 o 1 18 0 137.21 147.74 5.45 o 2 18 0 662.33 661.44 13.36 o 3 18 0 588.95 600.54 12.68 o 4 18 0 702.21 695.98 15.71 o 5 18 0 320.30 337.87 9.33 o 1 19 0 43.23 35.81 3.05 o 2 19 0 28.49 24.48 2.57 o 3 19 0 2.05 3.54 1.59 o 4 19 0 29.84 32.72 3.12 o 0 20 0 198.00 189.30 9.34 o 1 20 0 280.89 282.00 8.33 o 2 20 0 104.72 108.27 7.15 o -11 1 1 107.71 108.70 3.75 o -10 1 1 1087.41 1064.89 13.62 o -9 1 1 2578.65 2479.93 25.64 o -8 1 1 1816.89 1696.86 18.18 o -7 1 1 1803.42 1755.80 18.16 o -6 1 1 1710.37 1740.35 15.74 o -5 1 1 5947.31 5873.53 43.78 o -4 1 1 8769.60 8805.91 64.58 o -3 1 1 1835.49 1799.39 13.87 o -2 1 1 1325.19 1266.04 9.82 o -1 1 1 5299.60 5543.05 93.27 o 0 1 1 2795.60 2714.86 49.02 o 1 1 1 20143.65 19800.78 298.06 o 2 1 1 19391.05 18261.64 358.45 o 3 1 1 7256.13 7131.15 71.91 o 4 1 1 1044.76 1015.55 10.56 o 5 1 1 2584.60 2645.03 28.96 o 6 1 1 2259.62 2101.17 24.17 o 7 1 1 2030.38 1937.19 23.17 o 8 1 1 1402.19 1419.83 18.58 o 9 1 1 669.29 667.71 13.62 o 10 1 1 324.30 312.69 9.07 o 11 1 1 754.71 747.51 16.23 o -11 2 1 198.45 197.34 5.89 o -10 2 1 217.84 209.24 4.91 o -9 2 1 52.85 55.08 2.91 o -8 2 1 0.73 3.66 2.12 o -7 2 1 0.68 1.57 1.26 o -6 2 1 757.60 777.81 8.11 o -5 2 1 442.31 374.69 4.50 o -4 2 1 61.24 70.12 1.33 o -3 2 1 10887.87 11137.26 119.36 o -2 2 1 11656.77 12258.15 189.19 o -1 2 1 23.66 26.20 1.79 o 0 2 1 8500.82 9024.58 299.50 o 1 2 1 3.29 2.54 0.92 o 2 2 1 168.39 190.56 3.75 o 3 2 1 99.47 110.07 2.38 o 4 2 1 140.10 172.22 3.40 o 5 2 1 153.89 157.24 3.53 o 6 2 1 4.68 8.87 1.97 o 7 2 1 602.81 564.61 9.10 o 8 2 1 381.94 383.64 7.53 o 9 2 1 139.82 132.00 4.40 o 10 2 1 210.57 207.37 7.25 o 11 2 1 190.88 185.11 7.43 o -11 3 1 573.77 551.02 10.61 o -10 3 1 696.42 684.43 15.23 o -9 3 1 1356.86 1325.48 15.49 o -8 3 1 374.22 355.49 11.33 o -7 3 1 7201.44 7080.20 64.37 o -6 3 1 7160.51 7137.07 58.08 o -5 3 1 4537.48 4254.77 35.18 o -4 3 1 2566.31 2460.88 18.98 o -3 3 1 3843.58 3750.54 33.90 o -2 3 1 8680.21 9003.81 104.85 o -1 3 1 4577.06 4820.01 42.88 o 0 3 1 17137.29 17014.16 452.99 o 1 3 1 40.49 27.34 1.70 o 2 3 1 7011.99 7077.98 72.77 o 3 3 1 10426.64 10275.93 174.67 o 4 3 1 8013.34 7906.27 80.17 o 5 3 1 1774.14 1730.12 19.93 o 6 3 1 958.34 949.10 12.62 o 7 3 1 931.79 904.98 12.77 o 8 3 1 1532.38 1515.41 19.67 o 9 3 1 1392.86 1320.71 18.31 o 10 3 1 567.65 564.58 12.97 o 11 3 1 477.34 489.38 12.51 o -11 4 1 89.19 81.08 3.90 o -10 4 1 80.40 70.80 3.37 o -9 4 1 373.41 351.62 7.27 o -8 4 1 447.58 430.04 7.72 o -7 4 1 193.17 160.68 3.49 o -6 4 1 236.44 240.29 4.05 o -5 4 1 64.58 64.51 1.64 o -4 4 1 605.79 717.27 6.37 o -3 4 1 522.34 614.47 6.66 o -2 4 1 10.49 14.32 1.10 o -1 4 1 504.92 500.17 5.38 o 0 4 1 686.19 719.50 9.16 o 1 4 1 2358.55 2373.63 19.52 o 2 4 1 406.29 453.56 5.96 o 3 4 1 0.44 5.82 0.67 o 4 4 1 111.35 119.93 2.84 o 5 4 1 30.78 40.07 3.77 o 6 4 1 319.27 301.61 5.69 o 7 4 1 30.66 35.86 1.81 o 8 4 1 0.14 1.56 1.20 o 9 4 1 271.71 260.66 6.42 o 10 4 1 57.98 50.91 3.26 o 11 4 1 197.74 202.42 7.74 o -11 5 1 829.15 829.84 13.99 o -10 5 1 478.38 441.34 8.87 o -9 5 1 291.06 298.03 6.63 o -8 5 1 769.64 738.35 11.25 o -7 5 1 4738.14 4576.43 48.95 o -6 5 1 3071.21 3042.87 33.26 o -5 5 1 662.62 632.32 7.66 o -4 5 1 1037.83 1091.41 11.46 o -3 5 1 619.06 644.45 7.18 o -2 5 1 3810.23 3816.60 34.58 o -1 5 1 10760.24 10646.37 118.50 o 0 5 1 6500.40 6562.80 52.50 o 1 5 1 7991.71 8144.34 102.65 o 2 5 1 1283.55 1299.67 12.61 o 3 5 1 4003.69 3945.17 35.91 o 4 5 1 4559.25 4449.92 49.99 o 5 5 1 4385.37 4446.13 46.95 o 6 5 1 794.30 768.95 10.88 o 7 5 1 135.32 125.76 3.73 o 8 5 1 2624.78 2429.07 29.06 o 9 5 1 898.99 857.74 13.57 o 10 5 1 2381.11 2342.62 29.73 o 11 5 1 654.96 692.36 15.63 o -11 6 1 10.83 12.99 2.17 o -10 6 1 3.68 3.65 1.39 o -9 6 1 6.67 10.79 1.71 o -8 6 1 33.83 38.06 1.94 o -7 6 1 7.73 15.62 1.78 o -6 6 1 391.15 405.44 6.77 o -5 6 1 301.14 281.47 4.45 o -4 6 1 738.99 846.51 9.42 o -3 6 1 1434.25 1571.15 15.50 o -2 6 1 668.05 670.37 7.36 o -1 6 1 327.37 385.68 4.08 o 0 6 1 1734.59 1707.43 13.34 o 1 6 1 958.73 1001.23 8.32 o 2 6 1 987.10 1086.22 10.91 o 3 6 1 537.18 567.61 7.63 o 4 6 1 864.15 852.11 10.96 o 5 6 1 201.80 197.41 4.24 o 6 6 1 2.72 4.08 0.96 o 7 6 1 7.61 12.63 1.45 o 8 6 1 933.25 908.08 13.53 o 9 6 1 77.11 69.01 3.39 o 10 6 1 26.53 29.32 2.69 o -11 7 1 660.33 645.11 12.05 o -10 7 1 544.37 547.97 10.35 o -9 7 1 1049.75 1033.54 15.17 o -8 7 1 1485.87 1483.62 19.12 o -7 7 1 2957.68 2802.74 31.74 o -6 7 1 3219.95 3168.07 34.76 o -5 7 1 1004.77 996.95 14.88 o -4 7 1 2654.14 2806.58 26.77 o -3 7 1 1654.41 1581.16 15.78 o -2 7 1 6605.64 6589.89 53.07 o -1 7 1 7265.63 7153.15 57.43 o 0 7 1 15251.72 14768.25 107.29 o 1 7 1 4773.00 4547.81 33.94 o 2 7 1 4010.08 4016.77 36.58 o 3 7 1 2840.73 2826.56 41.87 o 4 7 1 999.80 932.62 11.89 o 5 7 1 2364.14 2404.49 27.05 o 6 7 1 566.14 578.89 9.08 o 7 7 1 117.80 127.86 4.19 o 8 7 1 1164.40 1128.85 15.93 o 9 7 1 730.79 710.84 10.42 o 10 7 1 1159.39 1163.34 25.02 o -11 8 1 45.08 46.87 3.34 o -10 8 1 60.40 59.78 3.56 o -9 8 1 39.47 39.55 2.24 o -8 8 1 257.28 267.21 6.05 o -7 8 1 79.66 76.87 4.38 o -6 8 1 118.95 114.65 4.29 o -5 8 1 867.49 852.11 11.37 o -4 8 1 8.09 7.02 0.95 o -3 8 1 581.81 599.26 7.25 o -2 8 1 2153.19 2182.12 22.01 o -1 8 1 900.47 1031.07 8.74 o 0 8 1 716.54 821.26 7.24 o 1 8 1 305.28 336.69 3.66 o 2 8 1 20.93 13.62 1.36 o 3 8 1 1040.79 1080.60 13.14 o 4 8 1 17.10 15.50 1.25 o 5 8 1 3.47 2.85 0.87 o 6 8 1 226.84 229.21 5.13 o 7 8 1 49.59 50.66 2.51 o 8 8 1 770.62 746.24 11.96 o 9 8 1 75.88 82.41 3.62 o 10 8 1 97.56 96.84 4.32 o -10 9 1 506.58 499.16 11.96 o -9 9 1 833.07 846.52 13.31 o -8 9 1 934.90 882.13 13.17 o -7 9 1 554.05 521.41 8.79 o -6 9 1 1079.28 1039.92 13.89 o -5 9 1 1541.36 1546.13 19.42 o -4 9 1 2192.13 2204.01 24.69 o -3 9 1 2611.37 2600.78 25.09 o -2 9 1 945.82 953.40 9.18 o -1 9 1 1548.22 1591.22 12.96 o 0 9 1 854.09 858.88 7.65 o 1 9 1 2651.57 2591.21 22.00 o 2 9 1 4080.76 4039.76 37.00 o 3 9 1 4957.05 4959.79 51.64 o 4 9 1 229.00 213.87 4.41 o 5 9 1 2965.04 2873.09 32.06 o 6 9 1 1289.27 1242.00 16.26 o 7 9 1 1763.42 1736.23 21.84 o 8 9 1 808.42 783.32 12.47 o 9 9 1 356.20 348.73 8.05 o 10 9 1 317.03 316.52 9.77 o -10 10 1 66.21 67.20 3.09 o -9 10 1 85.17 89.74 4.25 o -8 10 1 178.87 163.65 4.76 o -7 10 1 295.74 265.57 5.90 o -6 10 1 190.18 184.49 9.48 o -5 10 1 496.37 460.25 9.56 o -4 10 1 85.06 87.19 2.78 o -3 10 1 0.07 4.26 1.61 o -2 10 1 23.44 26.55 1.15 o -1 10 1 18.96 13.67 0.97 o 0 10 1 1649.33 1780.04 15.99 o 1 10 1 28.10 34.41 1.89 o 2 10 1 73.12 79.83 2.02 o 3 10 1 23.01 23.06 1.74 o 4 10 1 37.68 36.01 1.83 o 5 10 1 1623.85 1558.63 19.15 o 6 10 1 48.39 60.73 7.68 o 7 10 1 0.43 1.18 1.04 o 8 10 1 35.47 29.05 2.33 o 9 10 1 7.30 5.91 1.58 o -10 11 1 592.11 579.77 11.06 o -9 11 1 1142.19 1178.23 17.22 o -8 11 1 1724.72 1712.17 22.11 o -7 11 1 69.76 73.40 3.04 o -6 11 1 872.40 876.45 12.53 o -5 11 1 2101.50 2108.02 24.63 o -4 11 1 8636.85 8466.35 86.81 o -3 11 1 3754.69 3709.78 34.64 o -2 11 1 569.86 570.25 8.13 o -1 11 1 147.30 162.38 3.12 o 0 11 1 191.78 173.13 3.71 o 1 11 1 4048.55 4124.72 43.59 o 2 11 1 4353.34 4257.24 48.71 o 3 11 1 1246.58 1219.88 13.12 o 4 11 1 93.01 93.85 3.66 o 5 11 1 1879.85 1821.69 21.99 o 6 11 1 1639.07 1595.79 20.21 o 7 11 1 1651.55 1605.87 20.86 o 8 11 1 457.37 458.66 8.99 o 9 11 1 2.69 5.54 1.59 o -9 12 1 36.07 36.67 3.65 o -8 12 1 117.11 119.43 4.23 o -7 12 1 3.54 1.95 1.09 o -6 12 1 24.87 26.14 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