#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208892.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_2208892_Fobs loop_ _publ_author_name 'Ju, Wen-Zheng' 'Jiao, Rui-Hua' 'Cao, Ping' 'Fang, Rui-Qin' _publ_section_title ; Bis(2-aminopyridine)dibenzoatocobalt(II) ; _journal_coeditor_code HB2030 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1012 _journal_page_last m1013 _journal_volume 62 _journal_year 2006 _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 101.280 _cell_angle_gamma 90.000 _cell_length_a 25.0970 _cell_length_b 10.9910 _cell_length_c 17.4990 _exptl_crystal_F_000 2024.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file hb2030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.59 _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 4 0 0 108087.04 78190.85 1610.17 o 6 0 0 3846.70 3343.52 32.52 o 8 0 0 51625.62 47618.98 552.54 o 10 0 0 4900.66 4984.91 48.34 o 12 0 0 18751.58 18520.59 171.33 o 14 0 0 3781.50 4258.95 42.72 o 16 0 0 12493.29 12167.21 114.64 o 18 0 0 4378.53 4079.15 42.28 o 20 0 0 94.37 119.77 5.42 o 22 0 0 145.17 130.43 6.10 o 24 0 0 3216.56 3156.43 84.01 o 26 0 0 3226.33 3314.10 90.01 o 28 0 0 787.89 913.77 40.81 o 30 0 0 617.27 663.99 35.40 o 1 1 0 45477.91 34262.91 511.80 o 3 1 0 8835.74 10329.48 122.63 o 5 1 0 59.68 89.36 1.86 o 7 1 0 7692.62 7583.91 59.49 o 9 1 0 2075.83 2272.54 30.41 o 11 1 0 2471.41 2536.13 18.93 o 13 1 0 5678.51 5587.89 41.97 o 15 1 0 62.62 58.51 2.59 o 17 1 0 5662.99 5444.12 38.51 o 19 1 0 1.82 5.42 2.23 o 21 1 0 1024.73 1097.52 11.23 o 23 1 0 1.00 2.40 6.40 o 25 1 0 1888.41 1911.59 42.21 o 27 1 0 1.17 14.14 8.70 o 29 1 0 834.45 918.67 29.20 o 31 1 0 2.47 -5.11 9.37 o 0 2 0 104684.16 91631.11 953.29 o 2 2 0 284.66 273.30 3.06 o 4 2 0 67.67 73.91 2.64 o 6 2 0 42065.03 40712.22 285.01 o 8 2 0 2725.48 2739.26 20.65 o 10 2 0 2356.89 2693.43 28.85 o 12 2 0 4745.90 4911.04 91.15 o 14 2 0 449.18 465.85 10.88 o 16 2 0 356.15 379.14 7.55 o 18 2 0 6.62 3.61 3.14 o 20 2 0 511.47 546.73 9.60 o 22 2 0 0.59 4.08 3.80 o 24 2 0 43.01 37.52 8.48 o 26 2 0 273.50 272.40 15.73 o 28 2 0 4.65 -1.09 8.41 o 30 2 0 76.17 99.53 12.87 o 1 3 0 1834.55 1998.97 15.16 o 3 3 0 6595.82 7124.65 57.09 o 5 3 0 19465.94 20446.88 160.20 o 7 3 0 10.31 23.39 1.55 o 9 3 0 2772.88 2784.82 26.81 o 11 3 0 4436.07 4208.13 43.81 o 13 3 0 1274.77 1327.65 17.67 o 15 3 0 812.07 741.42 16.23 o 17 3 0 4095.54 3951.15 33.91 o 19 3 0 137.09 132.95 4.58 o 21 3 0 1019.24 1066.72 11.77 o 23 3 0 63.39 82.00 9.76 o 25 3 0 1529.98 1502.17 53.48 o 27 3 0 0.08 4.56 8.39 o 29 3 0 603.21 639.46 24.76 o 0 4 0 20171.32 21897.00 224.96 o 2 4 0 105.82 114.12 3.77 o 4 4 0 15074.02 16385.20 129.07 o 6 4 0 93.23 96.77 3.85 o 8 4 0 12957.99 13371.40 93.01 o 10 4 0 1356.07 1203.05 11.20 o 12 4 0 1763.77 1374.69 17.44 o 14 4 0 715.26 626.79 12.44 o 16 4 0 2289.49 2427.18 39.89 o 18 4 0 1331.88 1268.15 43.14 o 20 4 0 1690.21 1590.19 19.41 o 22 4 0 156.14 159.30 7.65 o 24 4 0 2263.95 2198.72 46.84 o 26 4 0 71.98 71.93 10.44 o 28 4 0 219.92 209.47 15.73 o 30 4 0 86.76 108.30 18.30 o 1 5 0 732.15 705.32 8.22 o 3 5 0 1787.86 1850.47 15.15 o 5 5 0 14739.95 16433.86 130.10 o 7 5 0 5805.62 6042.75 50.27 o 9 5 0 16.31 18.83 2.89 o 11 5 0 700.42 610.29 7.63 o 13 5 0 668.63 661.31 8.33 o 15 5 0 775.52 789.35 9.60 o 17 5 0 101.60 89.69 4.09 o 19 5 0 0.58 3.62 3.45 o 21 5 0 642.47 601.74 9.80 o 23 5 0 213.34 219.70 15.42 o 25 5 0 5.90 0.57 8.36 o 27 5 0 2.72 8.34 9.33 o 29 5 0 10.79 8.40 15.15 o 0 6 0 3058.09 3510.16 39.63 o 2 6 0 1607.36 1805.18 14.27 o 4 6 0 2228.40 2665.59 24.63 o 6 6 0 65.98 52.63 3.02 o 8 6 0 443.87 372.73 9.32 o 10 6 0 305.37 269.56 5.52 o 12 6 0 1783.65 1771.38 44.29 o 14 6 0 741.44 739.24 9.40 o 16 6 0 956.88 941.43 15.28 o 18 6 0 61.89 47.77 4.00 o 20 6 0 68.78 63.75 4.77 o 22 6 0 281.00 282.09 19.88 o 24 6 0 613.36 581.63 29.55 o 26 6 0 205.47 197.73 21.60 o 28 6 0 69.10 60.01 17.55 o 1 7 0 13764.47 14734.61 224.44 o 3 7 0 4111.95 4203.14 32.13 o 5 7 0 10817.96 11702.95 95.07 o 7 7 0 4749.88 5045.57 44.17 o 9 7 0 9094.90 9701.82 70.15 o 11 7 0 1428.24 1466.29 14.56 o 13 7 0 2527.25 2744.49 23.58 o 15 7 0 935.03 968.78 13.03 o 17 7 0 1534.80 1435.22 15.30 o 19 7 0 45.15 44.70 4.16 o 21 7 0 952.44 952.84 20.60 o 25 7 0 395.31 369.35 28.50 o 27 7 0 26.04 18.90 15.45 o 0 8 0 918.38 1131.44 34.58 o 2 8 0 1854.35 1684.74 19.53 o 4 8 0 2827.81 2899.47 33.10 o 6 8 0 263.92 293.61 6.66 o 8 8 0 4428.43 4775.51 42.92 o 10 8 0 6116.52 6422.38 48.82 o 12 8 0 178.32 186.54 5.72 o 14 8 0 118.20 84.44 4.28 o 16 8 0 1290.50 1263.41 14.35 o 18 8 0 117.94 107.90 5.54 o 20 8 0 433.22 448.23 9.53 o 22 8 0 71.70 64.01 9.55 o 1 9 0 611.24 620.79 10.85 o 3 9 0 3900.45 3829.88 85.98 o 5 9 0 6.37 3.50 3.69 o 7 9 0 79.27 61.57 4.42 o 9 9 0 403.50 372.15 9.90 o 11 9 0 16.92 32.30 3.83 o 13 9 0 25.14 16.21 3.80 o 15 9 0 269.42 250.54 7.47 o 17 9 0 104.73 111.50 6.41 o 19 9 0 27.99 27.75 5.03 o 21 9 0 7.14 -6.51 8.09 o 0 10 0 1007.91 1042.53 21.59 o 2 10 0 1.52 -1.97 4.50 o 4 10 0 3137.68 3289.38 38.48 o 6 10 0 101.80 111.86 6.28 o 8 10 0 448.49 478.28 10.13 o 10 10 0 2267.44 2241.60 37.98 o 12 10 0 1273.33 1371.50 16.82 o 14 10 0 253.54 290.44 12.23 o 16 10 0 653.55 667.56 12.38 o 18 10 0 204.58 211.24 7.77 o 20 10 0 308.93 309.94 14.04 o 1 11 0 1575.51 1536.43 20.38 o 3 11 0 883.91 842.83 15.56 o 5 11 0 4001.33 4026.12 120.84 o 7 11 0 256.37 300.95 11.55 o 9 11 0 2520.76 2665.21 31.10 o 11 11 0 100.44 103.56 5.89 o 13 11 0 2155.20 2379.38 48.61 o 15 11 0 20.02 20.49 6.69 o 17 11 0 1240.95 1321.79 25.33 o 19 11 0 111.24 95.33 6.80 o 0 12 0 1361.95 1356.93 34.65 o 2 12 0 126.06 115.77 8.78 o 4 12 0 1539.71 1570.91 26.88 o 6 12 0 51.51 56.48 7.33 o 8 12 0 1075.15 1123.95 32.10 o 10 12 0 18.44 15.72 5.63 o 12 12 0 324.94 350.44 12.17 o 14 12 0 59.67 54.19 9.21 o 16 12 0 450.29 472.38 11.22 o 1 13 0 65.94 50.80 7.58 o 3 13 0 12.98 21.73 6.21 o 5 13 0 706.44 723.39 18.24 o 7 13 0 284.83 321.06 13.09 o 9 13 0 52.28 51.71 7.13 o 11 13 0 0.44 -3.28 6.13 o -31 1 1 106.69 87.04 12.47 o -29 1 1 19.10 31.40 10.18 o -27 1 1 1203.20 1204.31 32.76 o -25 1 1 291.01 284.17 15.75 o -23 1 1 616.84 556.73 19.52 o -21 1 1 133.08 141.47 10.06 o -19 1 1 4690.69 4545.17 32.91 o -17 1 1 363.86 351.48 5.42 o -15 1 1 3919.46 3853.57 30.36 o -13 1 1 7312.52 7669.24 76.34 o -11 1 1 12093.33 12180.06 236.66 o -9 1 1 3423.19 3323.77 42.45 o -7 1 1 9835.75 10469.28 136.34 o -5 1 1 47975.58 46039.02 321.38 o -3 1 1 55800.50 51638.93 1324.77 o -1 1 1 28889.94 29902.65 241.93 o 1 1 1 14547.27 15767.35 101.96 o 3 1 1 36776.32 38480.95 551.05 o 7 1 1 4172.90 4677.71 33.78 o 9 1 1 10959.31 10360.00 112.98 o 11 1 1 56722.80 54109.62 481.86 o 13 1 1 8250.59 8628.79 58.48 o 15 1 1 2610.10 2443.54 19.23 o 17 1 1 16.61 20.69 2.57 o 19 1 1 28.80 27.26 2.59 o 21 1 1 169.94 133.83 4.89 o 23 1 1 2563.33 2468.57 20.97 o 25 1 1 60.98 72.97 10.23 o 27 1 1 714.89 775.09 25.83 o 29 1 1 59.96 59.08 12.00 o 31 1 1 201.61 189.27 15.86 o -30 2 1 385.52 417.23 20.97 o -28 2 1 1565.62 1660.46 40.66 o -26 2 1 662.63 613.91 22.48 o -24 2 1 140.91 140.94 11.70 o -22 2 1 1222.17 1170.33 35.85 o -20 2 1 2206.53 2233.38 18.67 o -18 2 1 3609.31 3502.38 26.53 o -16 2 1 1257.45 1195.70 13.40 o -14 2 1 585.54 609.56 80.71 o -12 2 1 310.99 218.68 4.12 o -10 2 1 915.00 931.21 8.57 o -8 2 1 903.99 905.45 12.61 o -6 2 1 13867.83 14257.26 97.86 o -4 2 1 8533.34 8615.39 68.16 o -2 2 1 43701.85 46851.45 374.94 o 0 2 1 22597.97 23318.85 162.29 o 2 2 1 69822.05 68501.26 505.73 o 4 2 1 40770.15 39424.59 513.86 o 6 2 1 72000.89 69860.53 489.46 o 8 2 1 4526.16 4179.92 30.58 o 10 2 1 15250.18 15515.62 153.48 o 12 2 1 5063.83 4582.08 61.40 o 14 2 1 1611.40 1570.34 25.68 o 16 2 1 2075.90 2090.59 25.07 o 18 2 1 1192.30 1201.91 12.10 o 20 2 1 1797.83 1632.42 42.67 o 22 2 1 794.68 762.19 9.57 o 24 2 1 331.88 318.78 16.00 o 26 2 1 497.99 524.63 20.88 o 28 2 1 700.52 672.01 24.56 o 30 2 1 338.11 333.92 19.46 o -29 3 1 71.41 73.03 11.95 o -27 3 1 556.09 533.98 21.83 o -25 3 1 34.42 38.62 10.95 o -23 3 1 133.33 132.85 15.45 o -21 3 1 247.44 230.66 8.59 o -19 3 1 30.84 37.73 3.05 o -17 3 1 3604.35 3604.72 45.27 o -15 3 1 413.40 444.08 6.69 o -13 3 1 1721.90 1946.02 20.81 o -11 3 1 4237.07 4445.67 53.10 o -9 3 1 24.90 22.67 1.59 o -7 3 1 14.28 28.95 4.55 o -5 3 1 782.70 808.28 9.72 o -3 3 1 970.90 1234.94 29.53 o -1 3 1 789.17 837.72 8.77 o 1 3 1 2371.92 2128.44 16.12 o 3 3 1 489.69 484.55 15.13 o 5 3 1 19.62 3.95 1.20 o 7 3 1 4855.08 5362.09 51.78 o 9 3 1 44.69 55.46 4.10 o 11 3 1 2246.18 2463.02 25.56 o 13 3 1 2461.11 2246.79 39.31 o 15 3 1 49.41 56.17 3.25 o 17 3 1 552.29 474.21 9.35 o 19 3 1 56.00 44.51 3.36 o 21 3 1 171.99 190.99 7.72 o 23 3 1 24.08 26.40 4.91 o 25 3 1 2.30 3.18 7.48 o 27 3 1 60.81 66.78 10.81 o 29 3 1 62.93 73.52 16.50 o -30 4 1 117.60 111.25 13.78 o -28 4 1 296.15 285.63 17.64 o -26 4 1 379.85 342.92 17.49 o -24 4 1 491.60 504.61 19.97 o -22 4 1 1070.85 1045.00 27.88 o -20 4 1 3995.35 3995.06 43.89 o -18 4 1 7.51 16.32 3.18 o -16 4 1 1369.15 1426.27 15.43 o -14 4 1 116.42 109.56 3.61 o -12 4 1 394.70 411.31 5.89 o -10 4 1 1042.42 1031.93 9.85 o -8 4 1 390.88 433.48 5.41 o -6 4 1 22100.15 24387.25 190.92 o -4 4 1 20809.63 21795.67 178.25 o -2 4 1 465.64 469.62 7.24 o 0 4 1 122.70 70.72 1.73 o 2 4 1 3255.75 3096.14 23.27 o 4 4 1 3876.05 4671.95 36.12 o 6 4 1 14659.83 15635.53 108.29 o 8 4 1 3167.55 3595.77 27.33 o 10 4 1 44.20 49.66 7.91 o 12 4 1 170.95 135.13 4.92 o 14 4 1 114.01 110.98 5.37 o 16 4 1 1224.67 1269.00 13.32 o 18 4 1 245.29 240.85 7.27 o 20 4 1 3224.32 3179.83 34.81 o 22 4 1 528.88 534.85 8.87 o 24 4 1 201.53 203.09 14.44 o 26 4 1 141.40 129.24 12.79 o 28 4 1 245.62 254.36 16.88 o -29 5 1 0.60 5.39 10.23 o -27 5 1 1514.91 1582.87 40.25 o -25 5 1 619.86 605.27 23.12 o -23 5 1 3877.61 4011.06 122.72 o -21 5 1 12.58 8.41 5.41 o -19 5 1 5115.41 5035.32 69.28 o -17 5 1 31.79 32.94 3.25 o -15 5 1 661.30 706.70 12.61 o -13 5 1 3114.33 3064.60 24.66 o -11 5 1 5298.18 5161.80 38.51 o -9 5 1 7033.61 7582.29 54.51 o -7 5 1 9215.90 9937.49 80.19 o -5 5 1 12243.97 12664.46 101.09 o -3 5 1 27735.15 30186.31 235.60 o -1 5 1 36410.11 38887.45 306.16 o 1 5 1 2022.46 2098.01 15.69 o 3 5 1 27724.73 31006.21 211.60 o 5 5 1 6785.88 7045.52 61.01 o 7 5 1 19757.49 22177.95 153.07 o 9 5 1 3657.29 3820.33 29.40 o 11 5 1 4757.70 4526.08 41.42 o 13 5 1 209.33 221.76 7.38 o 15 5 1 3344.27 3246.95 41.62 o 17 5 1 501.96 452.76 12.92 o 19 5 1 3904.37 3882.67 70.29 o 21 5 1 30.58 32.41 3.99 o 23 5 1 3540.98 3584.55 48.98 o 25 5 1 31.65 32.85 14.25 o 27 5 1 670.87 674.34 35.85 o -28 6 1 37.31 44.56 15.45 o -26 6 1 1109.17 1200.77 41.26 o -24 6 1 233.85 247.29 19.13 o -22 6 1 1600.76 1694.63 56.48 o -20 6 1 348.83 328.62 17.13 o -18 6 1 4492.25 4406.80 66.42 o -16 6 1 1258.61 1219.59 14.15 o -14 6 1 1479.87 1483.18 18.54 o -12 6 1 461.94 497.48 13.04 o -10 6 1 12587.14 12974.34 91.76 o -8 6 1 2532.57 2734.19 26.55 o -6 6 1 18874.34 19192.30 152.03 o -4 6 1 1185.84 1105.43 12.43 o -2 6 1 24477.84 25782.98 201.88 o 0 6 1 138.77 174.94 4.31 o 2 6 1 25648.16 27721.84 190.30 o 4 6 1 0.83 9.15 1.73 o 6 6 1 24913.08 26529.37 208.81 o 8 6 1 852.92 948.96 11.96 o 10 6 1 13593.63 14361.61 101.19 o 12 6 1 1123.57 1052.51 32.41 o 14 6 1 1178.74 1127.88 18.04 o 16 6 1 1799.83 1760.38 35.52 o 18 6 1 4417.37 4337.68 81.37 o 20 6 1 534.32 510.20 14.66 o 22 6 1 1396.76 1403.64 17.46 o 24 6 1 125.31 107.41 16.95 o 26 6 1 437.70 434.01 30.30 o -27 7 1 30.09 34.50 15.90 o -25 7 1 2.44 6.15 14.10 o -23 7 1 77.35 71.72 11.34 o -21 7 1 15.77 8.19 6.69 o -19 7 1 0.29 0.56 3.96 o -17 7 1 1054.64 989.76 12.47 o -15 7 1 30.00 22.67 4.02 o -13 7 1 112.85 109.56 4.24 o -11 7 1 757.89 672.04 8.77 o -9 7 1 959.51 961.31 32.50 o -7 7 1 2012.58 2086.97 63.61 o -5 7 1 378.30 389.44 7.32 o -3 7 1 34.75 20.04 2.68 o -1 7 1 37.15 50.50 3.52 o 1 7 1 1981.44 2015.12 19.51 o 3 7 1 1171.98 1097.42 13.25 o 5 7 1 2410.48 2663.57 82.53 o 7 7 1 5074.65 5038.35 51.96 o 9 7 1 344.52 411.11 6.87 o 11 7 1 182.74 172.68 5.18 o 13 7 1 36.37 52.37 3.68 o 15 7 1 842.39 803.11 10.62 o 17 7 1 72.39 62.21 4.31 o 19 7 1 649.51 600.66 10.56 o 21 7 1 18.99 19.25 4.87 o 23 7 1 2.70 -9.60 12.68 o 25 7 1 41.62 44.41 15.90 o -26 8 1 161.06 143.72 21.60 o -24 8 1 89.58 101.56 18.75 o -20 8 1 3.49 -8.01 6.71 o -18 8 1 1909.54 1852.91 25.05 o -16 8 1 172.90 166.59 5.56 o -14 8 1 1093.56 1021.60 12.15 o -12 8 1 390.25 386.23 8.57 o -10 8 1 1066.24 1158.96 17.18 o -8 8 1 1010.45 964.91 13.86 o -6 8 1 3742.15 3893.36 43.31 o -4 8 1 677.64 673.10 11.93 o -2 8 1 1144.52 1188.40 15.18 o 0 8 1 263.18 279.38 6.78 o 2 8 1 1996.84 1983.55 22.09 o 4 8 1 212.31 228.14 5.70 o 6 8 1 2462.28 2518.96 24.97 o 8 8 1 165.51 159.26 5.32 o 10 8 1 1431.85 1499.93 15.41 o 12 8 1 445.33 442.60 9.85 o 14 8 1 1047.44 966.94 12.67 o 16 8 1 4.86 -1.01 3.68 o 18 8 1 367.61 332.31 13.56 o 20 8 1 47.79 38.76 6.06 o 22 8 1 68.01 79.23 10.81 o -21 9 1 21.13 -1.11 7.72 o -19 9 1 834.24 835.32 13.51 o -17 9 1 926.42 913.22 13.06 o -15 9 1 1122.94 1170.14 13.93 o -13 9 1 9.94 25.20 3.57 o -11 9 1 3466.03 3596.12 30.33 o -9 9 1 165.69 139.26 5.66 o -7 9 1 1561.50 1682.03 22.58 o -5 9 1 1078.28 1076.62 16.62 o -3 9 1 719.71 692.83 12.69 o -1 9 1 5951.77 5964.15 94.17 o 1 9 1 9539.64 9789.39 88.68 o 3 9 1 215.91 207.20 7.02 o 5 9 1 1040.09 1051.98 13.73 o 7 9 1 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