#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233142.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_2233142_Fobs loop_ _publ_author_name 'Zhang, Zhe' 'Wang, Fuxiang' 'Liao, Shuangquan' _publ_section_title ; Tris(ethylenediamine-\k^2^N,N')cobalt(III) aquatris(oxalato-\k^2^O^1^,O^2^)indate(III) ; _journal_coeditor_code FJ2490 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m65 _journal_page_last m66 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.434 _cell_angle_beta 80.128 _cell_angle_gamma 71.252 _cell_length_a 7.5161 _cell_length_b 10.9211 _cell_length_c 14.4505 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file fj2490Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.27 _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' 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 0 662.63 676.62 27.02 o 3 0 0 410.96 423.01 12.62 o 4 0 0 2953.29 2785.60 93.36 o 5 0 0 65.87 56.34 14.73 o 6 0 0 940.21 976.14 56.53 o 7 0 0 2881.42 2571.89 130.85 o 8 0 0 32.67 30.44 20.77 o 9 0 0 0.02 24.78 22.28 o -8 1 0 716.97 652.47 75.85 o -7 1 0 1339.43 1461.49 114.92 o -6 1 0 86.83 91.76 25.53 o -5 1 0 471.37 414.21 28.98 o -4 1 0 4225.48 4235.46 205.67 o -3 1 0 5394.00 4978.74 164.77 o -2 1 0 82.48 113.55 6.50 o -1 1 0 25898.55 23467.67 343.35 o 2 1 0 8633.37 9668.14 149.17 o 3 1 0 15257.56 15287.23 722.47 o 4 1 0 5564.68 5359.84 130.56 o 5 1 0 82.79 66.38 6.71 o 6 1 0 1415.94 1106.76 90.19 o 7 1 0 958.63 955.09 59.57 o 8 1 0 1175.98 1253.71 86.63 o 9 1 0 30.73 38.54 17.44 o -8 2 0 364.13 283.61 65.59 o -7 2 0 571.61 602.94 52.18 o -6 2 0 475.41 542.29 46.82 o -5 2 0 2219.48 2420.44 114.78 o -4 2 0 5987.97 6100.49 220.90 o -3 2 0 4.90 6.19 7.48 o -2 2 0 693.73 709.88 25.71 o -1 2 0 69.43 31.59 3.43 o 0 2 0 29114.84 27658.14 448.80 o 1 2 0 7068.18 7831.73 204.73 o 2 2 0 32859.43 30925.60 904.71 o 4 2 0 7855.37 8443.71 307.83 o 5 2 0 258.64 231.47 16.79 o 6 2 0 756.95 682.97 29.29 o 7 2 0 1317.92 1327.20 75.31 o 8 2 0 46.61 53.14 16.11 o 9 2 0 15.49 15.17 16.68 o -8 3 0 624.76 744.96 99.02 o -7 3 0 650.82 712.59 59.66 o -6 3 0 6.92 22.65 13.44 o -5 3 0 777.35 860.44 54.62 o -4 3 0 406.38 455.45 31.10 o -3 3 0 1733.52 1427.54 93.24 o -2 3 0 1253.89 1435.32 82.54 o -1 3 0 5473.28 5323.49 255.72 o 0 3 0 54.29 78.17 3.88 o 1 3 0 863.18 1017.44 29.21 o 2 3 0 118.00 95.26 5.35 o 3 3 0 11013.59 11214.74 269.83 o 4 3 0 9567.89 9696.39 327.44 o 5 3 0 349.04 365.27 22.14 o 6 3 0 6.91 -6.96 7.26 o 7 3 0 104.54 87.62 10.69 o 8 3 0 461.36 489.42 44.86 o 9 3 0 3.87 56.58 22.91 o -7 4 0 369.22 398.51 42.86 o -6 4 0 175.67 182.13 43.47 o -5 4 0 370.49 373.16 42.89 o -4 4 0 8486.40 8820.55 555.98 o -3 4 0 664.44 588.36 21.28 o -2 4 0 10.35 5.66 5.25 o -1 4 0 628.90 686.90 31.78 o 0 4 0 6394.11 6665.98 163.72 o 1 4 0 1747.13 1767.67 52.73 o 2 4 0 2717.24 2474.83 71.61 o 3 4 0 14824.54 16224.86 382.30 o 4 4 0 106.16 122.51 8.43 o 5 4 0 23.90 27.10 5.71 o 6 4 0 1407.69 1467.86 57.63 o 7 4 0 978.28 958.91 60.51 o 8 4 0 27.11 37.56 18.73 o 9 4 0 0.95 48.34 47.39 o -7 5 0 452.90 522.44 65.07 o -6 5 0 120.52 131.12 28.98 o -5 5 0 350.90 393.87 35.55 o -4 5 0 50.60 55.32 12.61 o -3 5 0 2463.38 2341.08 169.57 o -2 5 0 1046.50 1004.97 40.28 o -1 5 0 3915.37 3584.31 99.74 o 0 5 0 2290.29 2096.70 72.18 o 1 5 0 4044.07 3900.75 125.42 o 2 5 0 209.68 224.25 15.25 o 3 5 0 5233.78 5401.93 161.27 o 4 5 0 5871.15 6290.01 166.54 o 5 5 0 807.54 864.88 36.40 o 6 5 0 1213.43 1187.92 50.76 o 7 5 0 202.09 162.25 16.71 o 8 5 0 528.35 529.32 52.27 o 9 5 0 13.99 17.05 17.44 o -7 6 0 17.43 84.32 35.05 o -6 6 0 228.78 304.70 39.37 o -5 6 0 46.83 37.35 13.79 o -4 6 0 3388.54 3898.87 183.64 o -3 6 0 80.73 80.31 13.75 o -2 6 0 0.06 13.70 5.77 o -1 6 0 471.81 467.04 18.92 o 0 6 0 7807.37 7523.47 332.73 o 1 6 0 1337.63 1253.92 32.86 o 2 6 0 148.42 137.14 6.96 o 3 6 0 6688.51 6425.59 291.04 o 4 6 0 191.91 194.28 12.00 o 5 6 0 188.16 187.33 16.26 o 6 6 0 56.88 69.61 16.27 o 7 6 0 2808.13 3065.25 124.82 o 8 6 0 212.94 192.60 21.20 o 9 6 0 16.96 21.76 22.49 o -6 7 0 111.89 84.83 23.59 o -5 7 0 516.10 539.10 50.33 o -4 7 0 11.79 22.62 11.84 o -3 7 0 2267.72 2270.28 124.86 o -2 7 0 197.01 194.76 13.20 o -1 7 0 1892.49 1909.74 60.45 o 0 7 0 2498.15 2568.04 72.59 o 1 7 0 685.02 606.32 27.51 o 2 7 0 0.91 12.72 3.66 o 3 7 0 1885.40 1997.49 177.65 o 4 7 0 7273.43 7031.27 610.85 o 5 7 0 0.17 11.93 12.14 o 6 7 0 1470.46 1715.04 116.33 o 7 7 0 174.65 169.31 17.46 o 8 7 0 282.45 295.57 27.69 o 9 7 0 9.32 61.31 21.33 o -5 8 0 76.54 63.07 22.18 o -4 8 0 1566.83 1717.67 130.51 o -3 8 0 407.12 372.48 22.66 o -2 8 0 178.70 158.96 13.03 o -1 8 0 1304.23 1243.01 46.71 o 0 8 0 2032.93 2171.21 69.79 o 1 8 0 864.75 812.12 28.69 o 2 8 0 1564.57 1585.72 72.07 o 3 8 0 2847.92 2811.34 199.66 o 4 8 0 214.68 158.40 35.38 o 5 8 0 95.28 116.28 24.99 o 6 8 0 0.05 33.90 8.38 o 7 8 0 1250.98 1254.88 67.76 o 8 8 0 148.13 150.44 24.31 o 9 8 0 58.49 72.81 30.97 o -5 9 0 445.83 396.76 108.64 o -4 9 0 137.91 132.86 34.94 o -3 9 0 670.02 576.82 54.66 o -2 9 0 318.65 308.39 20.55 o -1 9 0 4034.03 3963.36 129.32 o 0 9 0 2436.27 2401.82 81.16 o 1 9 0 9.25 1.95 6.56 o 2 9 0 1.79 6.39 15.27 o 3 9 0 66.13 66.22 11.71 o 4 9 0 1556.67 1578.94 83.47 o 5 9 0 106.62 88.88 15.34 o 6 9 0 2441.66 2995.14 295.70 o 7 9 0 253.41 277.53 31.22 o 8 9 0 70.68 103.61 26.15 o -4 10 0 1020.86 834.62 111.83 o -3 10 0 203.05 243.96 58.69 o -2 10 0 33.09 37.81 8.69 o -1 10 0 847.31 828.35 67.90 o 0 10 0 701.57 647.04 45.56 o 1 10 0 845.82 891.48 54.20 o 2 10 0 1519.17 1522.08 81.00 o 3 10 0 2363.24 2371.30 148.55 o 4 10 0 12.26 29.57 14.28 o 5 10 0 27.93 36.82 13.91 o 6 10 0 12.32 33.48 20.30 o 7 10 0 589.83 705.33 58.85 o 8 10 0 201.45 175.90 29.46 o -3 11 0 184.48 109.64 37.56 o -2 11 0 0.23 37.33 12.95 o -1 11 0 474.23 427.48 36.75 o 0 11 0 1657.25 1644.35 145.52 o 1 11 0 207.32 216.35 24.17 o 2 11 0 335.77 271.08 26.66 o 3 11 0 110.94 98.99 18.94 o 4 11 0 1956.37 2039.33 115.62 o 5 11 0 104.84 89.95 21.55 o 6 11 0 568.90 663.81 58.05 o 7 11 0 373.98 463.13 48.98 o -2 12 0 156.50 109.95 34.84 o -1 12 0 694.65 793.27 125.38 o 0 12 0 320.93 293.21 32.51 o 1 12 0 197.47 203.56 25.83 o 2 12 0 65.02 62.94 19.98 o 3 12 0 1772.62 2036.91 123.99 o 4 12 0 209.79 243.19 29.03 o 5 12 0 13.18 47.39 16.82 o 7 12 0 331.84 403.49 56.18 o 0 13 0 1048.58 1062.48 110.89 o 1 13 0 18.88 11.94 13.95 o 2 13 0 398.56 413.88 42.76 o 3 13 0 178.74 178.67 50.58 o 4 13 0 478.10 440.89 46.75 o 5 13 0 172.07 125.99 24.66 o 6 13 0 398.13 339.90 65.07 o -5 -13 1 452.17 471.11 51.16 o -4 -13 1 504.52 500.99 49.80 o -3 -13 1 29.28 57.79 39.60 o -2 -13 1 397.51 433.51 44.85 o -1 -13 1 21.98 91.43 31.28 o 0 -13 1 186.73 191.49 29.63 o -6 -12 1 328.96 413.94 75.11 o -5 -12 1 648.84 677.07 77.68 o -4 -12 1 97.90 64.02 17.20 o -3 -12 1 4.77 -2.09 16.42 o -2 -12 1 450.03 390.38 38.22 o -1 -12 1 1235.79 1316.99 133.12 o 0 -12 1 13.20 13.11 12.65 o 1 -12 1 214.95 199.27 54.87 o 2 -12 1 65.50 49.27 27.20 o -7 -11 1 2.76 19.12 14.60 o -6 -11 1 45.43 44.63 16.80 o -5 -11 1 248.17 290.83 31.89 o -4 -11 1 401.66 453.26 38.42 o -3 -11 1 704.84 687.39 52.70 o -2 -11 1 1825.41 1767.36 105.35 o -1 -11 1 195.36 154.31 26.26 o 0 -11 1 446.18 473.35 60.68 o 1 -11 1 32.24 29.33 12.66 o 2 -11 1 790.72 548.92 75.11 o 3 -11 1 156.25 98.02 34.84 o -8 -10 1 277.74 328.60 43.98 o -7 -10 1 241.57 299.57 35.57 o -6 -10 1 506.86 545.63 47.75 o -5 -10 1 1208.35 1286.47 78.43 o -4 -10 1 56.92 69.24 14.38 o -3 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719.33 749.18 48.39 o 6 -2 1 1451.99 1488.47 135.27 o 7 -2 1 449.93 400.55 39.00 o 8 -2 1 208.87 209.61 32.45 o -9 -1 1 37.12 32.85 26.05 o -8 -1 1 917.27 915.76 112.78 o -7 -1 1 201.36 173.00 27.67 o -6 -1 1 1172.15 959.31 77.26 o -5 -1 1 266.14 290.49 37.19 o -4 -1 1 1995.71 1736.03 55.45 o -3 -1 1 106.21 72.14 7.29 o -2 -1 1 7197.45 7174.32 197.72 o -1 -1 1 12437.58 12696.20 196.39 o 1 -1 1 12843.67 14047.84 172.53 o 2 -1 1 139.30 197.67 10.91 o 3 -1 1 5134.83 5287.23 175.39 o 4 -1 1 244.47 255.66 43.57 o 5 -1 1 3206.35 3346.54 145.55 o 6 -1 1 801.85 939.05 59.83 o 7 -1 1 1.19 2928.61 238.00 o 8 -1 1 11.95 37.88 16.16 o -9 0 1 731.98 716.91 69.97 o -8 0 1 85.36 59.84 31.70 o -7 0 1 25.99 14.60 28.77 o -6 0 1 122.54 110.91 16.27 o -5 0 1 2267.18 2080.69 133.75 o -4 0 1 600.62 631.89 23.08 o -3 0 1 1323.49 1279.53 60.31 o -2 0 1 13585.14 15451.81 487.51 o -1 0 1 35.47 42.83 2.35 o 1 0 1 500.83 645.27 51.21 o 2 0 1 8474.88 10347.63 335.08 o 3 0 1 732.46 601.17 74.43 o 4 0 1 1.13 3.84 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