#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181020 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210066.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_2210066_Fobs loop_ _publ_author_name 'Sui, Yan' 'Fang, Xiao-Niu' 'Xiao, Yi-An' 'Luo, Qiu-Yan' 'Li, Meng-Hua' _publ_section_title ; A new dinuclear Cu^II^--Sm^III^ complex with a salen-type Schiff base ligand ; _journal_coeditor_code AT2085 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2230 _journal_page_last m2232 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.196 _cell_angle_gamma 90.000 _cell_length_a 9.1526 _cell_length_b 21.6121 _cell_length_c 13.4409 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file at2085Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 625B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1 1 0 1946.52 1857.92 30.45 o 2 1 0 11090.17 9612.52 117.11 o 3 1 0 20698.17 20082.47 337.88 o 0 2 0 76509.16 66188.62 1077.27 o 1 2 0 13814.81 13226.33 109.13 o 2 2 0 6370.95 7530.07 77.39 o 3 2 0 4.04 78.58 37.83 o 4 2 0 715.36 677.13 34.08 o 8 2 0 172.33 199.96 46.81 o 10 2 0 9.34 5.10 47.63 o 1 3 0 19779.75 22080.49 160.30 o 2 3 0 512.38 419.41 9.87 o 3 3 0 15026.95 13767.07 139.53 o 4 3 0 6491.04 6801.83 78.95 o 5 3 0 14532.22 14281.23 266.08 o 7 3 0 15087.32 14586.45 329.47 o 8 3 0 1186.09 1134.98 69.30 o 10 3 0 725.56 672.34 64.66 o 0 4 0 24862.98 24930.94 232.52 o 1 4 0 266.56 657.24 16.87 o 2 4 0 22324.43 23956.60 203.54 o 3 4 0 12886.98 13771.56 147.68 o 4 4 0 15007.69 15796.15 137.84 o 5 4 0 2573.28 2137.68 62.63 o 6 4 0 14626.66 14088.75 152.62 o 7 4 0 12648.71 12881.25 177.16 o 8 4 0 1419.34 1259.05 75.21 o 9 4 0 327.99 306.07 69.08 o 10 4 0 971.98 1240.87 109.52 o 1 5 0 7256.10 8109.59 73.51 o 2 5 0 22098.97 20685.77 427.59 o 3 5 0 715.67 668.14 15.64 o 4 5 0 33449.21 34195.54 281.30 o 5 5 0 704.17 675.16 20.08 o 6 5 0 744.32 803.01 28.45 o 7 5 0 2757.04 2903.04 69.03 o 8 5 0 11303.10 12273.71 275.62 o 9 5 0 583.28 596.69 74.30 o 10 5 0 3155.95 3528.33 153.15 o 0 6 0 17885.68 16131.67 157.22 o 1 6 0 12705.68 13178.86 92.49 o 2 6 0 1196.26 979.71 25.17 o 3 6 0 306.15 294.08 10.25 o 4 6 0 11599.71 12214.81 125.20 o 5 6 0 1803.81 1682.41 27.54 o 6 6 0 9735.54 9243.16 98.34 o 7 6 0 70.46 100.47 23.30 o 8 6 0 1469.83 1529.44 89.98 o 9 6 0 623.89 587.60 74.98 o 10 6 0 379.03 397.41 81.57 o 1 7 0 8077.81 7495.99 57.48 o 2 7 0 7088.76 6920.00 69.06 o 3 7 0 61267.12 62066.27 653.97 o 4 7 0 7.85 11.82 8.87 o 5 7 0 2787.09 3177.09 48.36 o 6 7 0 293.54 370.73 21.46 o 7 7 0 424.14 376.67 33.57 o 8 7 0 292.20 250.32 39.34 o 9 7 0 3175.45 3501.06 142.70 o 10 7 0 130.02 164.06 82.48 o 0 8 0 520.62 444.44 16.49 o 1 8 0 75162.06 75951.02 493.56 o 2 8 0 3586.02 3948.07 53.54 o 3 8 0 414.44 317.80 14.77 o 4 8 0 11255.71 12524.79 106.02 o 5 8 0 3468.67 3369.80 62.95 o 6 8 0 4852.01 4875.80 64.45 o 7 8 0 3423.41 3483.61 75.63 o 8 8 0 2.91 4.80 31.61 o 9 8 0 113.02 107.48 61.58 o 10 8 0 685.51 653.49 98.16 o 1 9 0 1702.76 1268.36 21.98 o 2 9 0 7180.17 6894.78 73.93 o 3 9 0 17982.57 18069.59 161.81 o 4 9 0 17087.72 17119.46 242.63 o 5 9 0 2348.94 2609.01 62.97 o 6 9 0 87.00 121.36 30.21 o 7 9 0 388.80 432.14 32.29 o 8 9 0 6720.91 6689.72 232.56 o 9 9 0 1878.39 2037.29 120.88 o 10 9 0 1156.29 1110.44 107.70 o 0 10 0 17203.00 15964.61 164.09 o 1 10 0 18480.63 21070.38 162.85 o 2 10 0 18959.59 19982.96 155.06 o 3 10 0 77.06 91.19 13.20 o 4 10 0 2715.77 2457.03 40.83 o 5 10 0 711.86 768.01 26.06 o 6 10 0 19941.67 19617.62 298.65 o 7 10 0 158.00 132.26 26.49 o 8 10 0 314.57 260.91 42.59 o 9 10 0 13.18 23.58 45.33 o 1 11 0 20072.66 22840.74 206.27 o 2 11 0 5357.77 4993.37 60.24 o 3 11 0 4976.16 4755.24 59.28 o 4 11 0 11825.70 11307.90 186.78 o 5 11 0 581.28 592.79 25.06 o 6 11 0 19.51 2.43 20.79 o 7 11 0 682.36 745.10 49.10 o 8 11 0 7281.02 7482.40 289.26 o 9 11 0 489.34 510.68 56.07 o 0 12 0 877.81 1283.58 40.79 o 1 12 0 15344.86 15244.94 184.86 o 2 12 0 3215.72 3134.84 46.60 o 3 12 0 1471.59 1535.80 32.96 o 4 12 0 599.21 719.58 25.26 o 5 12 0 7641.71 7533.69 104.81 o 6 12 0 4779.12 4725.16 81.14 o 7 12 0 3744.19 3614.86 92.86 o 8 12 0 261.52 231.90 44.40 o 9 12 0 0.15 10.23 45.71 o 1 13 0 12166.69 12323.70 122.75 o 2 13 0 5689.24 5838.58 70.85 o 3 13 0 13401.89 12743.91 127.22 o 4 13 0 2443.85 2634.48 63.56 o 5 13 0 621.61 644.54 33.05 o 6 13 0 1369.83 1388.49 47.29 o 7 13 0 1900.76 1906.14 88.28 o 8 13 0 365.24 387.53 47.72 o 9 13 0 3512.57 3762.78 225.52 o 0 14 0 25114.41 25621.50 324.43 o 1 14 0 7767.23 7757.21 96.13 o 2 14 0 1023.05 926.73 29.14 o 3 14 0 3197.99 3255.44 51.71 o 4 14 0 8728.37 8789.23 164.77 o 5 14 0 5209.20 4865.75 88.47 o 6 14 0 3040.83 2867.77 66.06 o 7 14 0 610.93 654.66 52.07 o 8 14 0 4.40 -14.19 38.44 o 9 14 0 147.14 91.09 51.66 o 1 15 0 4369.87 4379.62 64.94 o 2 15 0 11998.11 11773.17 123.08 o 3 15 0 1977.14 1956.27 62.12 o 4 15 0 4102.70 3818.08 78.68 o 5 15 0 32.01 26.20 23.59 o 6 15 0 135.53 95.52 28.13 o 7 15 0 348.67 329.94 46.26 o 8 15 0 1922.46 1997.81 84.98 o 0 16 0 20771.74 20801.49 277.01 o 1 16 0 344.22 375.00 23.13 o 2 16 0 413.84 415.70 31.81 o 3 16 0 6405.75 6315.76 94.19 o 4 16 0 445.35 390.92 38.16 o 5 16 0 287.34 258.95 31.10 o 6 16 0 5529.21 5362.80 246.54 o 7 16 0 3038.96 3033.70 170.99 o 8 16 0 273.92 303.81 51.48 o 1 17 0 53.83 23.00 18.25 o 2 17 0 2557.19 2364.41 47.95 o 3 17 0 8621.32 8787.01 138.51 o 4 17 0 1655.06 1564.43 73.00 o 5 17 0 1861.42 1823.62 57.25 o 6 17 0 159.28 154.57 40.67 o 7 17 0 4297.95 3897.45 109.54 o 8 17 0 1522.33 1542.53 82.37 o 0 18 0 989.18 984.06 48.03 o 1 18 0 4734.14 4539.14 69.26 o 2 18 0 397.70 395.40 26.66 o 3 18 0 1732.58 1786.87 66.74 o 4 18 0 1823.68 1643.62 54.26 o 5 18 0 2862.77 2953.09 112.50 o 6 18 0 462.16 462.09 50.71 o 7 18 0 4893.37 4802.84 124.27 o 1 19 0 950.61 970.02 36.25 o 2 19 0 2763.46 2742.71 99.31 o 3 19 0 4901.60 5039.09 109.89 o 4 19 0 503.69 618.60 41.30 o 5 19 0 1419.57 1452.72 55.06 o 6 19 0 31.64 14.52 39.52 o 7 19 0 2053.82 2043.98 87.94 o 0 20 0 24703.21 24617.09 332.29 o 1 20 0 1135.11 1147.50 40.03 o 2 20 0 525.02 511.28 38.43 o 3 20 0 113.55 125.86 41.89 o 4 20 0 4669.96 4649.40 92.40 o 5 20 0 390.08 402.08 40.78 o 6 20 0 617.01 782.45 61.07 o 7 20 0 323.28 302.73 85.10 o 1 21 0 1294.42 1192.42 42.15 o 2 21 0 6702.39 6985.88 143.02 o 3 21 0 982.77 939.55 46.74 o 4 21 0 573.41 649.20 46.46 o 5 21 0 6.12 3.22 41.73 o 6 21 0 216.38 204.59 52.83 o 0 22 0 11221.68 11087.54 186.62 o 1 22 0 1630.48 1876.04 61.49 o 2 22 0 303.51 363.83 39.49 o 3 22 0 19.52 9.55 30.87 o 4 22 0 2133.36 2017.18 68.91 o 5 22 0 2965.32 2894.11 100.88 o 6 22 0 492.31 500.81 60.00 o 1 23 0 552.84 504.44 42.98 o 2 23 0 1296.14 1339.89 55.55 o 3 23 0 4275.15 4519.00 97.22 o 4 23 0 40.80 1.43 37.76 o 5 23 0 1043.83 1099.06 95.21 o 0 24 0 40.53 29.31 64.76 o 1 24 0 1300.73 1416.85 73.77 o 2 24 0 1253.90 1407.41 68.34 o 3 24 0 348.44 312.63 45.74 o 4 24 0 26.96 3.14 39.72 o 1 25 0 133.24 122.44 39.15 o 2 25 0 786.20 1092.24 65.98 o 3 25 0 635.69 658.18 63.06 o 0 26 0 5059.75 5312.26 190.64 o 1 26 0 584.07 648.38 65.14 o 2 26 0 1063.06 1084.53 59.71 o -3 0 1 11081.59 10372.30 181.78 o -1 0 1 2813.23 3098.42 58.17 o 1 0 1 166865.64 157412.95 2498.32 o 3 0 1 3917.34 3259.52 77.03 o 7 0 1 4477.12 4369.05 124.52 o 9 0 1 2402.59 2484.69 113.38 o -10 1 1 10.22 -8.18 65.21 o -3 1 1 19021.92 18916.80 421.05 o -2 1 1 28070.94 28834.06 231.57 o -1 1 1 72620.07 74029.40 601.84 o 0 1 1 3420.03 3413.84 35.20 o 1 1 1 1526.80 1645.29 20.07 o 2 1 1 3773.67 3967.98 45.54 o 3 1 1 40234.00 39598.48 369.41 o 4 1 1 2935.77 2528.72 80.89 o 5 1 1 5803.10 6164.12 134.52 o 6 1 1 4451.89 4264.30 112.02 o 7 1 1 2572.30 2473.55 90.43 o 8 1 1 1206.37 1320.43 55.24 o 9 1 1 466.96 513.98 69.76 o -10 2 1 2358.71 2720.09 128.61 o -9 2 1 15.15 -12.95 52.94 o -4 2 1 41745.82 40240.60 664.17 o -3 2 1 3146.35 3085.70 72.26 o -2 2 1 5544.79 6978.35 55.43 o -1 2 1 4152.52 5546.02 49.76 o 0 2 1 35922.32 36790.55 329.51 o 1 2 1 30781.59 34670.39 322.99 o 2 2 1 3513.20 2541.92 39.99 o 3 2 1 857.74 726.02 18.29 o 4 2 1 10.40 21.43 10.40 o 5 2 1 2965.81 2883.30 56.64 o 6 2 1 8390.05 7933.05 168.60 o 7 2 1 482.83 454.22 47.94 o 8 2 1 5348.58 5359.06 105.90 o 9 2 1 243.44 185.41 62.26 o 10 2 1 6.17 -6.36 68.39 o -10 3 1 137.84 183.82 66.58 o -9 3 1 973.23 902.24 53.31 o -8 3 1 10592.84 10425.48 207.23 o -5 3 1 9532.51 11325.05 220.63 o -4 3 1 27184.15 28527.44 277.68 o -3 3 1 24400.03 25587.80 211.22 o -2 3 1 28716.83 27598.22 222.09 o -1 3 1 5011.95 5582.05 61.38 o 0 3 1 1486.17 1111.65 26.65 o 1 3 1 8465.55 10520.47 89.24 o 2 3 1 1063.88 1634.81 25.81 o 3 3 1 12.01 11.06 6.70 o 4 3 1 25045.51 23666.70 199.72 o 5 3 1 2794.98 2887.60 46.98 o 6 3 1 11203.49 10688.37 209.95 o 7 3 1 1924.74 2035.55 107.02 o 9 3 1 869.21 1037.05 88.62 o 10 3 1 2398.02 2867.33 142.92 o -10 4 1 407.88 352.88 79.76 o -9 4 1 3136.10 3152.54 198.93 o -8 4 1 6147.02 5951.30 112.00 o -7 4 1 823.31 942.89 66.24 o -6 4 1 8578.64 8527.13 105.83 o -5 4 1 17253.68 16809.43 285.75 o -4 4 1 14390.12 13854.42 124.67 o -3 4 1 120.75 68.29 16.49 o -2 4 1 5984.30 6981.31 117.90 o -1 4 1 3225.36 3069.09 35.26 o 0 4 1 9039.59 9509.28 73.46 o 1 4 1 28051.97 28493.68 347.76 o 2 4 1 12856.93 12658.50 108.30 o 3 4 1 10504.17 10780.40 130.36 o 4 4 1 10818.32 12045.62 134.01 o 5 4 1 4260.95 4602.45 67.83 o 6 4 1 6181.75 6036.96 79.81 o 7 4 1 8109.59 7873.06 121.63 o 9 4 1 788.22 868.45 82.03 o 10 4 1 85.76 76.36 53.07 o -10 5 1 5.11 -6.14 69.08 o -9 5 1 5059.94 5116.85 167.01 o -8 5 1 1190.65 1232.17 54.26 o -7 5 1 9636.56 9551.94 259.83 o -6 5 1 2274.20 2276.85 55.29 o -5 5 1 2634.34 3133.50 71.83 o -4 5 1 7241.94 7765.95 77.67 o -3 5 1 44377.67 45278.54 404.81 o -2 5 1 6023.73 7552.04 70.44 o -1 5 1 3247.05 2190.12 26.26 o 0 5 1 1246.79 1475.98 28.74 o 1 5 1 12628.26 14279.81 119.50 o 2 5 1 10899.69 12218.90 105.91 o 3 5 1 40497.45 41192.82 333.77 o 4 5 1 29.52 54.69 12.10 o 5 5 1 21096.02 20923.64 230.27 o 6 5 1 3551.39 3631.09 50.92 o 7 5 1 758.75 890.94 60.67 o 10 5 1 55.51 28.45 55.34 o -10 6 1 2231.72 2052.28 124.97 o -9 6 1 1613.15 1826.42 108.84 o -8 6 1 2207.87 2051.22 77.94 o -7 6 1 590.64 617.02 31.30 o -6 6 1 412.82 374.34 27.72 o -5 6 1 8039.88 7340.58 67.96 o -4 6 1 941.42 1388.81 33.45 o -3 6 1 9876.57 9188.03 86.83 o -2 6 1 16472.90 17564.21 149.82 o -1 6 1 1781.53 1668.79 32.21 o 0 6 1 2583.49 2224.26 25.00 o 1 6 1 19316.53 18207.80 197.34 o 2 6 1 29888.54 30134.83 221.11 o 3 6 1 9895.30 9514.76 87.90 o 4 6 1 5570.43 6229.18 64.70 o 5 6 1 7985.96 8327.98 84.75 o 6 6 1 6676.80 6483.62 166.57 o 7 6 1 6245.65 6405.89 162.92 o 9 6 1 1132.58 1162.02 94.75 o 10 6 1 43.08 36.83 51.39 o -10 7 1 506.75 705.30 95.21 o -9 7 1 793.44 838.23 80.89 o -8 7 1 4030.24 3581.09 101.80 o -7 7 1 1144.97 1256.64 67.72 o -6 7 1 16.50 29.41 14.92 o -5 7 1 1808.12 1970.01 54.92 o -4 7 1 6.25 7.78 7.92 o -3 7 1 540.84 498.01 17.39 o -2 7 1 31073.61 29485.65 328.77 o -1 7 1 14763.47 14908.84 116.35 o 0 7 1 40120.16 40943.40 309.57 o 1 7 1 1902.94 2347.08 44.09 o 2 7 1 3393.04 2983.79 31.97 o 3 7 1 8035.38 8056.13 70.02 o 4 7 1 29439.88 29368.15 245.00 o 5 7 1 991.94 1004.74 25.10 o 6 7 1 43.89 40.33 18.76 o 7 7 1 183.29 166.50 27.03 o 8 7 1 948.74 869.64 52.07 o 9 7 1 123.30 169.05 67.03 o 10 7 1 1438.26 1712.53 91.82 o -10 8 1 4016.85 4243.40 172.69 o -9 8 1 1063.29 1177.47 95.66 o -8 8 1 12.97 5.58 24.49 o -7 8 1 18.20 2.01 21.72 o -6 8 1 2383.93 2265.67 55.91 o -5 8 1 3450.36 3545.79 49.64 o -4 8 1 18987.52 18114.27 267.95 o -3 8 1 133.61 136.23 10.62 o -2 8 1 3610.17 3920.25 49.08 o -1 8 1 3251.18 3760.70 41.73 o 0 8 1 29204.43 29510.17 231.72 o 1 8 1 104.36 145.61 12.13 o 2 8 1 45758.76 45244.43 328.83 o 3 8 1 5821.43 6386.90 58.77 o 4 8 1 6550.53 7000.81 65.56 o 5 8 1 723.79 777.91 29.45 o 6 8 1 6740.02 6875.17 82.12 o 7 8 1 3282.71 3389.96 76.86 o 8 8 1 3136.79 3166.15 88.77 o 9 8 1 5.56 -10.00 59.76 o -10 9 1 29.15 40.45 74.76 o -9 9 1 78.51 164.51 67.26 o -8 9 1 2958.78 2987.46 67.52 o -7 9 1 10799.82 10391.33 134.81 o -6 9 1 1763.63 1781.19 57.62 o -5 9 1 679.28 730.72 23.95 o -4 9 1 128.14 137.86 14.23 o -3 9 1 30345.14 31393.63 362.95 o -2 9 1 39081.95 40222.00 296.88 o -1 9 1 9600.43 9393.31 81.03 o 0 9 1 20950.64 21434.00 164.85 o 1 9 1 431.78 485.57 14.17 o 2 9 1 1747.64 1383.05 21.69 o 3 9 1 136.45 238.15 88.26 o 4 9 1 6284.71 6180.54 71.06 o 5 9 1 8634.31 8610.90 93.59 o 6 9 1 494.65 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