#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/37/2203785.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_2203785_Fobs loop_ _publ_author_name 'Sun, Ya-Qiu' 'Dong, Wen' 'Yang, Guang-Ming' 'Liao, Dai-Zheng' _publ_section_title ; {2,2'-Bis[(3-aminopropyl)iminomethyl]oxalanilide}cobalt(III) perchlorate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m730 _journal_page_last m731 _journal_volume 60 _journal_year 2004 _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 108.076 _cell_angle_gamma 90.000 _cell_length_a 9.7276 _cell_length_b 17.2317 _cell_length_c 14.9532 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7983 _[local]_cod_data_source_file na6309Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 021004C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.39 _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 3482.80 3404.36 108.26 o 2 0 0 15524.96 15437.22 308.67 o 3 0 0 3365.26 3369.86 133.25 o 4 0 0 259.05 292.67 48.18 o 5 0 0 4563.35 5090.78 208.20 o 6 0 0 4757.96 4836.18 214.15 o 7 0 0 763.19 888.12 96.96 o 8 0 0 583.50 693.60 108.26 o 9 0 0 903.97 677.54 118.97 o 10 0 0 981.98 836.37 133.25 o 11 0 0 176.62 154.66 125.51 o 1 1 0 24850.24 23474.74 564.22 o 2 1 0 12891.36 12895.79 216.00 o 3 1 0 254.88 269.83 23.25 o 4 1 0 254.08 213.55 24.67 o 5 1 0 219.62 370.65 58.30 o 6 1 0 0.48 -17.24 41.66 o 7 1 0 2080.73 2109.00 104.52 o 8 1 0 3046.49 3206.11 137.54 o 9 1 0 0.16 121.07 97.56 o 10 1 0 97.17 272.59 78.87 o 11 1 0 442.08 343.58 100.53 o 0 2 0 58173.10 53995.09 1560.31 o 1 2 0 8598.16 8736.48 145.54 o 2 2 0 610.54 612.80 26.52 o 3 2 0 2813.48 2836.97 197.79 o 4 2 0 279.45 253.30 25.20 o 5 2 0 48.41 111.14 29.91 o 6 2 0 3562.25 3738.91 161.21 o 7 2 0 687.98 912.14 74.28 o 8 2 0 591.09 571.95 83.58 o 9 2 0 1675.09 1647.97 146.33 o 10 2 0 183.56 206.74 78.96 o 11 2 0 259.63 256.69 93.99 o 1 3 0 12463.97 12569.67 196.71 o 2 3 0 109.19 87.73 19.70 o 3 3 0 50.52 18.60 19.41 o 4 3 0 556.58 506.91 33.93 o 5 3 0 1343.41 1137.61 51.67 o 6 3 0 12.14 20.66 33.55 o 7 3 0 1578.38 1345.46 87.74 o 8 3 0 870.61 806.27 80.12 o 9 3 0 35.22 84.11 67.07 o 10 3 0 230.29 362.90 82.65 o 11 3 0 308.70 386.69 233.18 o 0 4 0 20743.80 21884.10 424.67 o 1 4 0 786.77 901.76 23.58 o 2 4 0 12434.10 12686.72 216.42 o 3 4 0 1847.28 1816.93 64.13 o 4 4 0 2317.60 2310.71 67.42 o 5 4 0 70.46 91.60 44.59 o 6 4 0 6607.93 6216.98 145.62 o 7 4 0 569.58 555.87 50.60 o 8 4 0 946.35 865.17 82.01 o 9 4 0 165.61 110.16 66.66 o 10 4 0 202.65 239.95 76.69 o 11 4 0 5.91 -85.90 86.18 o 1 5 0 6602.45 7237.89 109.12 o 2 5 0 3332.04 3427.17 63.11 o 3 5 0 58.55 55.57 23.62 o 4 5 0 3021.54 3063.04 81.17 o 5 5 0 4472.55 4421.76 110.07 o 6 5 0 0.07 9.61 35.02 o 7 5 0 286.51 243.37 79.38 o 8 5 0 915.48 864.72 76.60 o 9 5 0 42.14 10.41 67.30 o 10 5 0 728.25 758.78 166.86 o 11 5 0 216.10 225.62 92.33 o 0 6 0 7712.43 8444.65 176.81 o 1 6 0 508.49 437.10 19.78 o 2 6 0 7196.34 7749.80 277.59 o 3 6 0 9515.60 9116.03 145.92 o 4 6 0 1697.12 1637.98 111.39 o 5 6 0 1061.55 886.88 49.91 o 6 6 0 2371.52 2301.22 81.93 o 7 6 0 1355.97 1410.89 71.12 o 8 6 0 37.70 78.61 46.75 o 9 6 0 1393.33 1380.41 192.14 o 10 6 0 238.26 69.27 79.84 o 11 6 0 74.96 43.65 92.96 o 1 7 0 7080.88 7086.92 110.19 o 2 7 0 2256.69 2093.53 47.22 o 3 7 0 3633.37 3629.78 73.38 o 4 7 0 828.17 701.00 35.63 o 5 7 0 2950.28 2948.48 88.24 o 6 7 0 75.78 62.43 38.91 o 7 7 0 796.43 837.61 67.17 o 8 7 0 803.10 854.71 66.40 o 9 7 0 18.26 71.29 53.62 o 10 7 0 485.95 756.41 148.42 o 0 8 0 642.21 557.73 30.58 o 1 8 0 2726.21 2853.22 55.37 o 2 8 0 3594.14 3440.36 67.37 o 3 8 0 410.17 546.64 30.50 o 4 8 0 1302.46 1352.53 47.84 o 5 8 0 487.45 579.39 39.51 o 6 8 0 10223.04 9733.35 261.27 o 7 8 0 33.00 28.12 44.96 o 8 8 0 162.20 248.77 55.75 o 9 8 0 362.56 435.52 64.33 o 10 8 0 180.60 216.74 88.73 o 1 9 0 161.28 165.78 19.87 o 2 9 0 1332.73 1477.10 42.15 o 3 9 0 1282.69 1383.33 59.50 o 4 9 0 3356.81 3336.73 77.15 o 5 9 0 1815.51 1771.56 59.67 o 6 9 0 522.62 557.82 44.20 o 7 9 0 31.74 26.85 48.62 o 8 9 0 1623.36 1744.74 103.76 o 9 9 0 154.58 93.66 98.21 o 10 9 0 176.60 199.73 110.64 o 0 10 0 315.09 279.37 29.90 o 1 10 0 1051.81 1236.77 35.79 o 2 10 0 496.23 465.50 29.01 o 3 10 0 3094.46 2957.46 68.20 o 4 10 0 189.50 148.37 44.65 o 5 10 0 999.15 948.76 48.68 o 6 10 0 1954.83 2228.39 71.67 o 7 10 0 2.72 -12.04 63.45 o 8 10 0 29.28 10.97 47.48 o 9 10 0 766.40 813.14 66.15 o 10 10 0 9.05 84.82 72.22 o 1 11 0 3783.32 3889.08 115.84 o 2 11 0 128.40 77.07 30.98 o 3 11 0 294.39 326.46 39.07 o 4 11 0 133.38 66.61 32.76 o 5 11 0 5567.49 5694.74 118.39 o 6 11 0 48.36 64.11 42.89 o 7 11 0 739.57 796.68 58.64 o 8 11 0 120.01 279.63 53.62 o 9 11 0 62.78 62.12 81.21 o 0 12 0 8079.73 8571.28 292.67 o 1 12 0 186.23 179.72 42.75 o 2 12 0 2446.73 2503.77 140.09 o 3 12 0 461.70 405.16 53.95 o 4 12 0 115.17 95.88 50.65 o 5 12 0 166.62 125.22 55.10 o 6 12 0 585.44 595.05 85.96 o 7 12 0 56.68 83.52 64.32 o 8 12 0 194.11 303.38 110.05 o 9 12 0 639.80 658.51 133.84 o 1 13 0 2987.04 2851.94 103.64 o 2 13 0 1256.86 1394.67 75.20 o 3 13 0 204.49 187.70 52.57 o 4 13 0 521.63 705.30 66.20 o 5 13 0 11.71 67.21 59.93 o 6 13 0 15.89 72.42 63.90 o 7 13 0 206.37 143.36 99.34 o 8 13 0 403.69 503.84 122.54 o 9 13 0 0.26 -92.80 121.35 o 0 14 0 1843.82 1681.66 121.35 o 1 14 0 861.85 922.58 65.38 o 2 14 0 128.12 217.63 100.83 o 3 14 0 605.77 703.18 89.53 o 4 14 0 0.96 3.28 54.05 o 5 14 0 113.41 85.58 63.09 o 6 14 0 16.40 99.34 105.29 o 7 14 0 3.66 92.20 117.19 o 8 14 0 132.53 113.02 116.00 o 1 15 0 2360.33 2368.92 102.77 o 2 15 0 387.37 299.84 61.44 o 3 15 0 100.53 95.41 56.57 o 4 15 0 3.89 47.92 59.72 o 5 15 0 602.34 734.05 121.95 o 6 15 0 1.23 -30.34 97.56 o 7 15 0 461.18 444.95 124.32 o 8 15 0 126.36 124.32 121.35 o 0 16 0 1083.23 1298.57 118.97 o 1 16 0 212.13 256.57 64.71 o 2 16 0 48.69 20.25 61.76 o 3 16 0 76.55 23.79 83.87 o 4 16 0 108.98 211.77 102.91 o 5 16 0 74.56 128.49 111.83 o 6 16 0 225.98 433.65 114.21 o 7 16 0 7.70 -113.02 114.81 o 1 17 0 54.32 2.39 164.78 o 2 17 0 2407.14 2251.53 157.64 o 3 17 0 22.00 -87.44 87.44 o 4 17 0 654.04 627.57 113.62 o 5 17 0 44.41 218.31 120.16 o 6 17 0 27.80 71.38 126.11 o 7 17 0 18.20 107.07 131.46 o 0 18 0 847.45 778.67 118.38 o 1 18 0 141.89 314.68 104.69 o 2 18 0 81.74 89.82 104.69 o 3 18 0 432.88 506.22 110.64 o 4 18 0 92.68 121.95 106.48 o 5 18 0 5.74 -26.17 114.21 o 6 18 0 122.25 316.46 128.49 o 2 19 0 116.81 99.34 113.02 o 3 19 0 59.03 76.14 101.72 o 4 19 0 35.37 -114.21 125.51 o 5 19 0 152.59 197.49 138.60 o 3 20 0 373.76 318.84 135.63 o 4 20 0 83.56 15.47 121.95 o -11 1 1 6.61 -6.96 81.99 o -10 1 1 35.40 83.13 75.24 o -9 1 1 101.53 34.29 64.14 o -8 1 1 36.14 -17.18 58.20 o -7 1 1 26.08 -11.43 50.46 o -6 1 1 77.98 92.31 56.21 o -5 1 1 744.05 754.78 55.94 o -4 1 1 73.19 10.01 79.12 o -3 1 1 204.24 183.28 28.03 o -2 1 1 6835.10 6481.81 146.16 o -1 1 1 8214.62 8471.20 175.40 o 0 1 1 856.35 145.74 10.11 o 1 1 1 3165.06 3306.58 77.18 o 2 1 1 5724.71 5916.82 110.25 o 3 1 1 42.82 56.53 36.18 o 4 1 1 8.03 8.19 22.65 o 5 1 1 332.87 319.55 33.05 o 6 1 1 176.63 178.35 43.94 o 7 1 1 116.15 91.18 79.12 o 8 1 1 668.16 677.91 73.92 o 9 1 1 0.02 31.39 72.87 o 10 1 1 73.44 75.12 75.82 o 11 1 1 49.04 177.58 89.97 o -11 2 1 28.16 45.48 85.38 o -10 2 1 36.11 -0.88 69.31 o -9 2 1 146.16 23.18 63.48 o -8 2 1 1.79 -34.99 56.90 o -7 2 1 44.80 29.49 75.55 o -6 2 1 746.79 714.54 63.06 o -5 2 1 1856.89 2149.15 146.63 o -4 2 1 2468.77 2530.84 68.30 o -3 2 1 51.08 98.57 21.01 o -2 2 1 4451.35 4527.69 86.79 o -1 2 1 4609.78 4617.31 81.19 o 0 2 1 1122.37 1251.06 65.43 o 1 2 1 69.05 147.14 19.58 o 2 2 1 0.55 5.31 17.05 o 3 2 1 164.58 165.71 26.86 o 4 2 1 230.48 264.97 28.48 o 5 2 1 2.48 60.26 32.21 o 6 2 1 248.44 258.02 37.59 o 7 2 1 397.55 435.65 61.26 o 8 2 1 0.11 29.84 58.18 o 9 2 1 115.84 139.59 70.43 o 10 2 1 14.21 62.92 75.88 o 11 2 1 10.85 131.31 160.61 o -11 3 1 26.00 -37.18 84.13 o -10 3 1 199.51 228.18 75.08 o -9 3 1 10.49 14.62 61.61 o -8 3 1 138.27 60.69 59.72 o -7 3 1 1300.21 1388.62 113.62 o -6 3 1 366.75 386.19 53.57 o -5 3 1 0.11 21.44 25.52 o -4 3 1 45.28 62.80 22.17 o -3 3 1 2354.75 2229.12 81.13 o -2 3 1 4624.38 4954.89 94.73 o -1 3 1 18463.37 18367.40 291.00 o 0 3 1 2568.55 2631.74 63.29 o 1 3 1 743.41 844.74 26.72 o 2 3 1 19838.86 19552.58 401.70 o 3 3 1 77.58 50.50 25.92 o 4 3 1 598.52 535.34 35.30 o 5 3 1 504.09 499.29 38.46 o 6 3 1 12.23 -8.23 62.37 o 7 3 1 299.84 327.45 46.94 o 8 3 1 81.75 45.96 103.80 o 9 3 1 1.20 -8.04 115.40 o 10 3 1 26.50 138.24 121.65 o 11 3 1 2.00 -3.56 99.90 o -11 4 1 1.87 33.39 149.31 o -10 4 1 105.58 119.57 71.72 o -9 4 1 140.90 -43.60 80.90 o -8 4 1 388.63 313.48 66.02 o -7 4 1 211.62 313.59 128.49 o -6 4 1 474.38 421.83 42.16 o -5 4 1 886.89 999.56 48.72 o -4 4 1 152.33 196.35 34.36 o -3 4 1 296.21 309.79 38.11 o -2 4 1 110.05 147.05 16.27 o -1 4 1 5675.88 5918.92 89.77 o 0 4 1 8007.21 8190.01 170.98 o 1 4 1 78.15 96.88 16.31 o 2 4 1 534.17 556.66 28.22 o 3 4 1 138.56 165.56 35.10 o 4 4 1 1820.96 1915.52 69.70 o 5 4 1 0.86 -45.32 45.32 o 6 4 1 209.53 150.52 39.70 o 7 4 1 919.43 892.39 59.33 o 8 4 1 423.64 383.82 67.81 o 9 4 1 89.84 28.04 73.17 o 10 4 1 61.99 223.79 122.24 o 11 4 1 16.44 -90.41 90.41 o -11 5 1 5.66 69.45 86.15 o -10 5 1 8.41 93.58 75.29 o -9 5 1 126.52 211.81 118.97 o -8 5 1 3.91 63.84 59.07 o -7 5 1 1.19 -39.52 39.52 o -6 5 1 969.95 1024.68 55.29 o -5 5 1 6.66 8.31 30.56 o -4 5 1 4374.52 4481.67 102.87 o -3 5 1 995.01 1204.53 42.55 o -2 5 1 1179.29 1247.27 32.86 o -1 5 1 9749.46 9708.09 141.81 o 0 5 1 39.39 11.63 15.56 o 1 5 1 6916.66 7096.42 112.76 o 2 5 1 5904.36 6198.42 100.94 o 3 5 1 944.67 1104.81 43.78 o 4 5 1 25.11 2.43 28.39 o 5 5 1 344.26 330.97 38.90 o 6 5 1 374.32 358.81 44.50 o 7 5 1 315.23 239.64 47.25 o 8 5 1 707.93 701.58 60.26 o 9 5 1 2.94 -5.22 67.93 o 10 5 1 5.83 13.69 83.68 o 11 5 1 87.09 23.54 95.33 o -11 6 1 34.05 -7.43 125.81 o -10 6 1 117.04 105.09 75.50 o -9 6 1 370.36 413.18 95.77 o -8 6 1 78.18 138.62 46.84 o -7 6 1 4.29 30.75 42.75 o -6 6 1 19.56 49.52 62.57 o -5 6 1 50.96 -30.30 31.38 o -4 6 1 174.36 137.46 30.78 o -3 6 1 76.40 67.98 20.23 o -2 6 1 870.31 840.32 28.38 o -1 6 1 206.03 290.81 25.61 o 0 6 1 981.16 1099.12 35.09 o 1 6 1 3323.63 3433.65 60.69 o 2 6 1 720.70 869.52 29.05 o 3 6 1 1433.60 1570.56 52.39 o 4 6 1 79.48 106.61 31.84 o 5 6 1 23.18 28.42 33.42 o 6 6 1 111.45 131.55 41.31 o 7 6 1 1.26 18.68 42.02 o 8 6 1 236.08 304.07 53.09 o 9 6 1 236.31 188.47 118.67 o 10 6 1 2.08 113.34 84.53 o -11 7 1 1.59 -87.90 87.90 o -10 7 1 11.45 94.11 79.15 o -9 7 1 607.78 546.10 81.57 o -8 7 1 19.61 82.53 48.63 o -7 7 1 379.56 287.60 49.07 o -6 7 1 1.06 7.60 39.11 o -5 7 1 125.05 124.55 33.63 o -4 7 1 917.35 764.94 36.29 o -3 7 1 6026.95 5910.47 103.49 o -2 7 1 1488.05 1507.69 53.15 o -1 7 1 1903.93 1870.38 39.80 o 0 7 1 70.63 104.70 19.33 o 1 7 1 689.26 762.38 35.40 o 2 7 1 550.31 531.36 26.52 o 3 7 1 7.11 4.70 20.21 o 4 7 1 369.96 245.56 35.91 o 5 7 1 923.35 821.89 52.99 o 6 7 1 1490.78 1443.91 68.68 o 7 7 1 1039.05 919.06 64.89 o 8 7 1 130.95 171.99 53.39 o 9 7 1 108.46 3.64 57.78 o 10 7 1 141.07 109.57 144.25 o -10 8 1 13.98 8.38 102.91 o -9 8 1 183.64 261.00 75.84 o -8 8 1 228.47 224.17 51.55 o -7 8 1 182.92 196.48 46.96 o -6 8 1 4305.54 4274.26 117.40 o -5 8 1 922.22 967.95 60.82 o -4 8 1 410.14 413.70 32.68 o -3 8 1 576.31 609.30 31.02 o -2 8 1 366.26 366.11 23.52 o -1 8 1 39.92 74.79 16.28 o 0 8 1 779.18 832.44 33.60 o 1 8 1 1.20 0.26 17.94 o 2 8 1 6690.69 7012.91 115.98 o 3 8 1 7.75 22.86 22.92 o 4 8 1 58.72 14.87 28.76 o 5 8 1 376.40 334.19 47.84 o 6 8 1 194.26 173.04 45.43 o 7 8 1 40.32 117.34 60.47 o 8 8 1 1.45 -31.78 52.86 o 9 8 1 44.41 -48.04 78.13 o 10 8 1 15.91 128.72 90.64 o -10 9 1 62.70 139.83 87.74 o -9 9 1 530.96 546.32 70.11 o -8 9 1 209.77 266.43 77.27 o -7 9 1 24.68 36.27 39.41 o -6 9 1 732.54 658.14 46.64 o -5 9 1 1074.67 1022.54 48.21 o -4 9 1 79.48 17.05 28.68 o -3 9 1 338.32 414.61 29.81 o -2 9 1 133.99 149.70 21.70 o -1 9 1 2891.03 3253.99 61.77 o 0 9 1 556.66 530.76 30.42 o 1 9 1 2530.28 2407.44 50.69 o 2 9 1 72.01 69.43 22.13 o 3 9 1 1378.43 1158.61 53.32 o 4 9 1 137.93 79.20 31.17 o 5 9 1 5.86 -0.83 32.78 o 6 9 1 1102.24 1155.78 63.27 o 7 9 1 29.64 113.05 67.45 o 8 9 1 118.13 167.52 59.26 o 9 9 1 15.44 18.06 60.97 o 10 9 1 0.34 4.41 72.84 o -10 10 1 7.77 -46.61 69.07 o -9 10 1 47.33 116.26 53.14 o -8 10 1 487.32 621.95 56.56 o -7 10 1 429.25 452.46 45.92 o -6 10 1 1056.73 1088.68 80.22 o -5 10 1 405.90 470.58 40.43 o -4 10 1 69.55 57.89 30.03 o -3 10 1 133.99 146.26 29.71 o -2 10 1 1938.23 1930.86 70.58 o -1 10 1 15.32 7.24 30.48 o 0 10 1 228.08 174.04 32.59 o 1 10 1 17.73 -3.50 20.34 o 2 10 1 1477.04 1515.09 44.43 o 3 10 1 2168.48 2157.19 102.00 o 4 10 1 56.76 73.72 32.41 o 5 10 1 2160.10 2363.82 78.30 o 6 10 1 28.89 63.47 39.95 o 7 10 1 80.61 119.21 44.67 o 8 10 1 1.96 21.88 49.12 o 9 10 1 310.67 253.29 120.55 o 10 10 1 15.47 94.11 74.02 o -10 11 1 18.25 91.68 88.63 o -9 11 1 902.78 883.42 70.40 o -8 11 1 49.92 37.49 78.22 o -7 11 1 213.26 222.07 80.54 o -6 11 1 24.91 19.12 41.67 o -5 11 1 148.28 194.82 42.86 o -4 11 1 1923.65 1903.93 152.92 o -3 11 1 69.68 11.44 50.09 o -2 11 1 438.75 427.78 38.01 o -1 11 1 2948.29 2908.38 75.21 o 0 11 1 1543.66 1619.38 53.54 o 1 11 1 1022.05 977.88 44.99 o 2 11 1 363.92 382.67 36.36 o 3 11 1 355.95 436.34 41.12 o 4 11 1 269.09 176.96 42.02 o 5 11 1 528.62 487.95 43.96 o 6 11 1 18.34 67.13 65.46 o 7 11 1 48.89 53.86 52.75 o 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