#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222815.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_2222815_Fobs loop_ _publ_author_name 'Gong, Yun' 'Zhou, Yuchao' 'Li, Jinghua' 'Wu, Xiaoxia' 'Qin, Jianbo' _publ_section_title ; Di-\m-sulfato-\k^4^O:O'-bis[diaqua(1H-imidazo[4,5-f][1,10]phenanthroline-\k^2^N^7^,N^9^)cobalt(II)] dihydrate ; _journal_coeditor_code NG2604 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m844 _journal_page_last m845 _journal_volume 65 _journal_year 2009 _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 99.104 _cell_angle_gamma 90.000 _cell_length_a 10.3160 _cell_length_b 9.0716 _cell_length_c 16.8549 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file ng2604Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090607d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.26 _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 1837.62 1985.56 18.88 o 2 0 0 45.68 48.83 3.31 o 3 0 0 314.58 280.23 7.60 o 4 0 0 681.90 902.76 19.59 o 5 0 0 10695.70 11545.84 186.53 o 6 0 0 1398.70 1618.14 43.43 o 7 0 0 897.93 859.40 20.54 o 8 0 0 2089.42 2116.94 35.40 o 9 0 0 418.42 439.64 26.28 o 10 0 0 278.17 229.37 22.17 o 11 0 0 1211.62 1207.51 48.38 o 12 0 0 461.36 461.11 33.19 o 1 1 0 12512.15 12274.05 136.82 o 2 1 0 1179.37 1004.64 11.35 o 3 1 0 2500.40 2372.17 26.62 o 4 1 0 2842.95 2598.23 28.85 o 5 1 0 155.07 122.84 6.44 o 6 1 0 1336.76 1306.15 16.83 o 7 1 0 1619.72 1530.55 20.03 o 8 1 0 37.14 28.44 5.34 o 9 1 0 1148.20 1161.82 23.20 o 10 1 0 955.11 995.20 28.90 o 11 1 0 10.12 8.39 22.27 o 12 1 0 316.04 322.03 21.99 o 0 2 0 165.41 127.30 3.69 o 1 2 0 18.72 33.00 5.20 o 2 2 0 438.39 438.08 6.82 o 3 2 0 62.79 58.17 5.15 o 4 2 0 364.01 389.97 14.93 o 5 2 0 1978.11 2042.22 20.74 o 6 2 0 1307.62 1368.82 17.52 o 7 2 0 1907.75 1949.97 22.92 o 8 2 0 394.66 416.19 13.89 o 9 2 0 21.38 21.65 6.86 o 10 2 0 219.01 224.40 17.18 o 11 2 0 469.17 459.38 25.31 o 1 3 0 176.39 147.92 3.79 o 2 3 0 8196.69 8150.62 47.56 o 3 3 0 6373.11 6668.77 79.69 o 4 3 0 171.15 178.33 7.75 o 5 3 0 302.70 273.84 9.63 o 6 3 0 2586.60 2736.09 50.31 o 7 3 0 2915.47 2876.08 43.15 o 8 3 0 171.66 171.55 10.83 o 9 3 0 145.26 137.22 11.21 o 10 3 0 140.62 157.71 12.44 o 11 3 0 90.56 83.38 20.64 o 0 4 0 1115.78 1354.01 16.20 o 1 4 0 923.36 1115.92 10.36 o 2 4 0 191.92 191.11 4.76 o 3 4 0 164.92 162.98 6.12 o 4 4 0 2365.91 2407.57 27.63 o 5 4 0 856.95 816.86 18.69 o 6 4 0 67.31 62.68 7.35 o 7 4 0 178.12 181.40 10.94 o 8 4 0 3.47 -8.68 5.79 o 9 4 0 45.52 29.69 7.88 o 10 4 0 0.59 -11.57 7.71 o 11 4 0 23.72 13.80 16.73 o 1 5 0 571.10 556.44 7.89 o 2 5 0 1017.33 1051.98 12.86 o 3 5 0 143.37 140.32 5.37 o 4 5 0 2821.92 2852.19 60.89 o 5 5 0 674.42 692.43 16.00 o 6 5 0 441.70 433.95 13.82 o 7 5 0 482.10 476.46 23.20 o 8 5 0 10.71 3.79 8.12 o 9 5 0 76.36 66.28 12.17 o 10 5 0 43.17 42.48 19.10 o 0 6 0 3772.15 3942.26 37.45 o 1 6 0 572.14 580.67 8.92 o 2 6 0 4065.30 4074.17 31.09 o 3 6 0 3189.20 3002.91 26.17 o 4 6 0 546.80 559.15 23.56 o 5 6 0 688.18 640.77 18.73 o 6 6 0 97.54 90.80 9.20 o 7 6 0 1728.94 1728.96 65.40 o 8 6 0 139.55 100.57 13.81 o 9 6 0 58.02 15.99 10.15 o 10 6 0 226.61 235.54 20.30 o 1 7 0 402.16 433.68 9.90 o 2 7 0 297.74 314.99 9.02 o 3 7 0 975.83 905.89 16.29 o 4 7 0 896.08 908.99 19.93 o 5 7 0 10.04 7.65 8.20 o 6 7 0 1635.50 1697.66 38.01 o 7 7 0 2783.15 2861.57 52.38 o 8 7 0 326.48 366.34 20.77 o 9 7 0 99.70 88.80 16.14 o 0 8 0 4734.79 4899.55 62.16 o 1 8 0 1811.30 1852.82 24.99 o 2 8 0 320.53 321.48 9.85 o 3 8 0 412.56 421.56 12.40 o 4 8 0 529.18 472.70 23.18 o 5 8 0 1628.06 1513.69 42.60 o 6 8 0 222.05 257.21 17.17 o 7 8 0 13.95 -0.22 8.88 o 8 8 0 511.46 544.29 35.63 o 1 9 0 1135.29 1230.45 21.66 o 2 9 0 213.26 223.50 13.31 o 3 9 0 39.23 43.27 8.75 o 4 9 0 619.65 558.99 23.19 o 5 9 0 212.18 211.09 17.10 o 6 9 0 63.41 52.27 12.51 o 0 10 0 1317.42 1472.23 50.41 o 1 10 0 531.51 546.25 18.65 o 2 10 0 162.33 163.84 13.45 o 3 10 0 120.16 121.53 15.64 o 4 10 0 57.46 37.98 11.78 o -12 1 1 14.43 13.47 11.50 o -11 1 1 27.11 12.91 9.82 o -10 1 1 522.32 507.20 23.53 o -9 1 1 10.72 12.73 6.17 o -8 1 1 250.42 256.57 9.42 o -7 1 1 38.94 31.27 4.83 o -6 1 1 3151.86 3292.89 29.34 o -5 1 1 26.58 52.45 4.26 o -4 1 1 627.43 725.37 12.60 o -3 1 1 474.50 566.78 9.30 o -2 1 1 456.28 458.89 15.45 o -1 1 1 22825.55 22339.19 185.88 o 0 1 1 1291.35 1339.25 23.58 o 1 1 1 3781.71 3908.43 28.30 o 2 1 1 1846.00 1862.89 28.17 o 3 1 1 1128.87 1137.11 15.20 o 4 1 1 1034.93 966.40 11.70 o 5 1 1 1.93 9.02 2.92 o 6 1 1 659.19 729.33 12.22 o 7 1 1 48.18 44.14 5.08 o 8 1 1 1647.09 1651.40 26.11 o 9 1 1 956.63 938.97 27.16 o 10 1 1 5.81 -8.91 7.85 o 11 1 1 221.59 236.58 19.20 o -11 2 1 19.18 17.93 9.75 o -10 2 1 493.53 530.12 17.56 o -9 2 1 2570.07 2704.11 36.81 o -8 2 1 112.65 112.49 10.30 o -7 2 1 1163.01 1116.96 17.04 o -6 2 1 587.23 600.05 11.65 o -5 2 1 3379.01 3379.11 33.51 o -4 2 1 3309.45 3335.21 55.47 o -3 2 1 378.08 355.85 8.16 o -2 2 1 2601.05 2408.60 21.15 o -1 2 1 19378.13 18996.84 270.74 o 0 2 1 203.76 188.45 3.10 o 1 2 1 54.15 61.38 2.47 o 2 2 1 1661.98 1701.82 20.46 o 3 2 1 5748.64 5636.65 56.28 o 4 2 1 6455.77 6117.93 106.83 o 5 2 1 312.92 293.89 7.45 o 6 2 1 441.97 409.10 9.54 o 7 2 1 377.20 368.95 11.11 o 8 2 1 343.46 318.29 12.64 o 9 2 1 1727.64 1762.52 29.32 o 10 2 1 395.73 394.74 19.89 o 11 2 1 419.91 445.93 22.17 o -11 3 1 530.68 583.82 35.90 o -10 3 1 1046.62 1112.14 49.19 o -9 3 1 1366.98 1347.60 27.93 o -8 3 1 2181.80 2154.74 31.33 o -7 3 1 308.46 320.55 9.94 o -6 3 1 4197.25 4196.92 68.12 o -5 3 1 7967.04 8220.25 102.41 o -4 3 1 195.06 196.34 7.67 o -3 3 1 182.52 125.39 7.78 o -2 3 1 230.74 258.72 6.72 o -1 3 1 8983.13 9049.89 43.64 o 0 3 1 3258.18 3175.08 20.18 o 1 3 1 467.46 461.57 5.96 o 2 3 1 5631.29 5830.51 43.55 o 3 3 1 7105.94 7364.38 55.52 o 4 3 1 147.35 202.61 6.84 o 5 3 1 3505.89 3678.31 37.35 o 6 3 1 890.35 901.77 14.46 o 7 3 1 2222.29 2265.27 48.20 o 8 3 1 987.94 1030.90 22.36 o 9 3 1 17.33 10.33 6.94 o 10 3 1 1344.20 1356.14 55.25 o 11 3 1 515.26 510.69 23.73 o -11 4 1 61.39 68.11 21.12 o -10 4 1 338.62 330.44 41.94 o -9 4 1 697.41 677.24 23.93 o -8 4 1 463.58 464.58 23.96 o -7 4 1 3969.48 4059.97 44.47 o -6 4 1 370.85 349.91 11.69 o -5 4 1 1939.87 1933.72 25.42 o -4 4 1 1394.06 1088.53 18.08 o -3 4 1 1959.50 2147.65 47.49 o -2 4 1 16118.26 17135.13 97.37 o -1 4 1 5243.56 5443.14 32.25 o 0 4 1 163.04 122.27 3.80 o 1 4 1 7083.92 7379.43 38.17 o 2 4 1 43.80 102.38 3.50 o 3 4 1 578.33 724.50 11.85 o 4 4 1 4211.38 4256.28 38.79 o 5 4 1 405.42 411.30 20.34 o 6 4 1 13234.60 13695.67 102.05 o 7 4 1 75.35 64.16 7.79 o 8 4 1 2002.87 2020.14 31.67 o 9 4 1 492.58 475.02 16.58 o 10 4 1 5.47 0.64 8.72 o 11 4 1 410.11 475.47 35.35 o -10 5 1 0.79 -13.04 8.69 o -9 5 1 514.53 481.89 22.01 o -8 5 1 980.64 944.74 38.00 o -7 5 1 1174.60 1136.33 29.31 o -6 5 1 52.62 40.93 6.54 o -5 5 1 25.05 28.28 6.80 o -4 5 1 2108.43 2123.98 42.04 o -3 5 1 8696.97 8688.47 74.97 o -2 5 1 2854.82 2886.21 29.62 o -1 5 1 2063.23 2150.49 16.92 o 0 5 1 1502.07 1586.33 13.87 o 1 5 1 62.78 73.99 3.70 o 2 5 1 416.32 367.87 8.91 o 3 5 1 356.74 297.35 10.16 o 4 5 1 485.66 465.41 11.26 o 5 5 1 3071.55 3133.28 36.47 o 6 5 1 488.13 458.89 14.61 o 7 5 1 74.92 75.90 8.80 o 8 5 1 22.23 7.12 11.72 o 9 5 1 4.85 3.87 8.48 o 10 5 1 649.63 651.47 26.32 o -10 6 1 0.93 -2.64 10.64 o -9 6 1 10.72 2.65 9.48 o -8 6 1 473.18 518.98 22.73 o -7 6 1 1388.94 1349.47 33.45 o -6 6 1 597.69 554.46 21.37 o -5 6 1 1.85 3.91 4.90 o -4 6 1 234.46 211.05 9.72 o -3 6 1 467.15 407.81 12.12 o -2 6 1 78.91 76.29 4.97 o -1 6 1 916.96 850.70 10.89 o 0 6 1 574.21 534.30 8.63 o 1 6 1 1095.59 1089.75 12.14 o 2 6 1 266.68 241.41 7.34 o 3 6 1 0.55 2.73 3.57 o 4 6 1 17.08 11.10 4.98 o 5 6 1 483.24 469.86 25.63 o 6 6 1 1161.83 1187.40 30.06 o 7 6 1 770.94 770.77 20.31 o 8 6 1 141.69 121.26 14.84 o 9 6 1 121.43 90.15 14.52 o -9 7 1 86.18 91.29 15.55 o -8 7 1 3.01 -9.85 8.32 o -7 7 1 267.41 250.69 17.30 o -6 7 1 230.14 205.11 15.71 o -5 7 1 24.84 12.48 8.53 o -4 7 1 790.26 674.21 22.06 o -3 7 1 139.77 139.67 9.98 o -2 7 1 4.13 1.01 4.01 o -1 7 1 220.55 182.39 8.86 o 0 7 1 75.79 84.84 5.71 o 1 7 1 905.53 914.17 17.89 o 2 7 1 503.37 498.44 10.71 o 3 7 1 187.65 177.38 7.51 o 4 7 1 229.39 221.65 11.19 o 5 7 1 99.65 100.94 14.68 o 6 7 1 54.65 75.80 40.78 o 7 7 1 0.85 4.62 9.69 o 8 7 1 15.48 14.75 10.57 o 9 7 1 0.81 -7.04 11.29 o -8 8 1 3.44 8.15 10.99 o -7 8 1 145.75 145.17 16.15 o -6 8 1 911.46 902.14 29.16 o -5 8 1 63.26 57.18 11.35 o -4 8 1 1149.78 1078.52 29.60 o -3 8 1 211.47 215.78 14.44 o -2 8 1 184.43 170.25 9.74 o -1 8 1 0.32 -6.88 4.59 o 0 8 1 413.63 441.74 12.57 o 1 8 1 2750.02 2808.82 27.63 o 2 8 1 5.95 1.58 4.63 o 3 8 1 65.94 57.30 6.32 o 4 8 1 206.45 199.70 20.27 o 5 8 1 268.74 265.14 17.37 o 6 8 1 571.73 524.60 27.96 o 7 8 1 32.53 30.24 11.54 o 8 8 1 11.09 -3.35 10.49 o -6 9 1 51.35 49.21 12.55 o -5 9 1 16.30 2.77 9.56 o -4 9 1 118.38 142.48 19.31 o -3 9 1 651.62 659.15 25.27 o -2 9 1 660.74 633.18 20.75 o -1 9 1 32.11 45.67 8.59 o 0 9 1 183.56 183.44 10.76 o 1 9 1 232.38 228.98 10.83 o 2 9 1 1782.82 1830.25 28.52 o 3 9 1 1291.00 1314.33 26.47 o 4 9 1 3.79 4.12 11.57 o 5 9 1 67.29 65.51 12.23 o 6 9 1 68.32 50.69 23.81 o -4 10 1 181.07 213.00 35.14 o -3 10 1 0.12 -2.47 8.89 o -2 10 1 257.09 289.14 14.46 o -1 10 1 1327.76 1388.09 40.21 o 0 10 1 89.81 85.42 11.50 o 1 10 1 472.13 492.10 21.38 o 2 10 1 125.65 117.12 11.62 o 3 10 1 115.59 111.00 23.11 o 4 10 1 397.75 419.34 21.61 o -12 0 2 58.07 77.87 20.15 o -11 0 2 1226.28 1389.96 49.92 o -10 0 2 608.44 678.91 33.12 o -9 0 2 599.51 626.79 20.55 o -8 0 2 769.37 796.87 21.63 o -7 0 2 227.14 196.87 10.94 o -6 0 2 9146.75 8952.70 83.83 o -5 0 2 4193.74 4075.14 78.22 o -4 0 2 138.34 126.06 6.61 o -3 0 2 877.17 729.79 12.98 o -2 0 2 125.09 112.61 4.72 o -1 0 2 11821.30 11304.19 89.91 o 0 0 2 14718.44 15282.11 168.23 o 1 0 2 2.55 8.33 2.82 o 2 0 2 44744.95 45703.17 878.43 o 3 0 2 15782.10 15719.50 100.92 o 4 0 2 3220.93 3362.73 35.70 o 5 0 2 5700.48 5777.23 56.44 o 6 0 2 1267.95 1291.40 27.75 o 7 0 2 1404.99 1455.15 26.17 o 8 0 2 2422.05 2400.52 59.89 o 9 0 2 184.06 181.61 22.24 o 10 0 2 287.86 251.68 24.75 o 11 0 2 94.80 118.59 22.73 o -12 1 2 268.38 305.85 28.93 o -11 1 2 51.99 38.81 11.61 o -10 1 2 1527.82 1629.04 29.03 o -9 1 2 909.74 909.10 17.46 o -8 1 2 837.77 875.44 16.07 o -7 1 2 2760.43 2635.82 28.23 o -6 1 2 1558.10 1573.29 19.02 o -5 1 2 1609.54 1510.39 17.17 o -4 1 2 17.65 9.47 2.45 o -3 1 2 6513.03 7020.56 49.62 o -2 1 2 5943.63 6258.78 49.31 o -1 1 2 18970.81 18973.10 182.90 o 0 1 2 854.91 862.19 7.02 o 1 1 2 621.11 627.02 5.87 o 2 1 2 585.38 552.34 6.28 o 3 1 2 2967.35 2984.68 19.73 o 4 1 2 3638.57 3460.81 26.64 o 5 1 2 759.02 870.90 11.95 o 6 1 2 730.83 682.55 11.61 o 7 1 2 837.75 810.19 16.96 o 8 1 2 360.34 363.50 17.08 o 9 1 2 1419.25 1420.86 33.67 o 10 1 2 13.60 2.95 10.70 o 11 1 2 1269.66 1266.59 48.04 o -12 2 2 10.53 -13.59 15.41 o -11 2 2 55.81 62.33 19.17 o -10 2 2 667.85 653.89 20.89 o -9 2 2 1407.96 1436.81 26.12 o -8 2 2 1561.21 1516.84 21.49 o -7 2 2 325.51 306.23 9.43 o -6 2 2 409.29 404.94 9.84 o -5 2 2 3503.13 3774.07 35.63 o -4 2 2 250.22 331.42 8.42 o -3 2 2 696.46 626.73 9.90 o -2 2 2 829.10 843.86 14.26 o -1 2 2 4199.39 4247.25 36.31 o 0 2 2 3022.37 3178.55 21.50 o 1 2 2 46.80 26.55 1.93 o 2 2 2 616.03 633.55 7.12 o 3 2 2 325.73 284.86 6.61 o 4 2 2 352.99 343.30 9.59 o 5 2 2 691.44 599.78 10.15 o 6 2 2 13.24 2.69 4.67 o 7 2 2 634.37 602.48 15.30 o 8 2 2 12.61 8.00 5.83 o 9 2 2 462.27 462.07 20.41 o 10 2 2 656.32 667.52 25.34 o 11 2 2 142.77 143.91 19.10 o -11 3 2 55.21 43.55 12.07 o -10 3 2 80.52 53.44 13.53 o -9 3 2 56.11 31.87 9.64 o -8 3 2 724.71 779.03 15.84 o -7 3 2 0.73 -4.62 3.84 o -6 3 2 283.66 269.22 10.02 o -5 3 2 3.99 4.91 3.57 o -4 3 2 2689.00 2614.62 32.31 o -3 3 2 621.63 807.49 12.70 o -2 3 2 71.00 81.53 6.68 o -1 3 2 4383.21 4267.66 26.14 o 0 3 2 4835.12 4736.85 28.34 o 1 3 2 2191.32 2096.78 16.00 o 2 3 2 6239.45 5943.41 34.93 o 3 3 2 145.99 83.07 4.90 o 4 3 2 2.66 10.86 7.75 o 5 3 2 19.91 11.93 3.97 o 6 3 2 493.56 470.58 13.28 o 7 3 2 1642.64 1687.27 48.11 o 8 3 2 247.01 273.82 12.56 o 9 3 2 1.07 -1.01 10.07 o 10 3 2 24.47 26.23 10.55 o 11 3 2 32.83 19.24 11.20 o -11 4 2 256.66 270.17 19.59 o -10 4 2 3.49 0.69 10.28 o -9 4 2 221.76 214.04 16.42 o -8 4 2 791.25 738.18 35.59 o -7 4 2 206.61 222.41 10.60 o -6 4 2 1220.84 1178.76 23.84 o -5 4 2 642.33 578.47 13.29 o -4 4 2 1647.78 1671.26 21.53 o -3 4 2 285.39 324.71 8.83 o -2 4 2 745.01 867.13 11.77 o -1 4 2 193.90 192.37 5.13 o 0 4 2 1370.50 1394.30 13.48 o 1 4 2 645.01 732.44 9.63 o 2 4 2 213.95 210.81 5.65 o 3 4 2 17.76 34.94 4.37 o 4 4 2 98.30 74.80 5.71 o 5 4 2 400.43 370.76 10.32 o 6 4 2 4111.18 4209.59 44.74 o 7 4 2 703.29 753.68 20.89 o 8 4 2 136.46 116.73 10.43 o 9 4 2 397.68 365.82 15.35 o 10 4 2 22.51 -1.24 14.22 o 11 4 2 64.56 69.37 21.19 o -10 5 2 107.22 109.16 15.45 o -9 5 2 609.68 642.59 33.22 o -8 5 2 22.45 12.98 9.00 o -7 5 2 8.93 6.75 15.27 o -6 5 2 96.53 78.78 14.57 o -5 5 2 1287.75 1232.99 29.62 o -4 5 2 2011.33 2117.57 26.41 o -3 5 2 542.47 573.43 10.88 o -2 5 2 3449.08 3426.23 25.75 o -1 5 2 335.41 377.48 10.08 o 0 5 2 169.18 154.70 5.48 o 1 5 2 39.29 22.86 3.32 o 2 5 2 263.28 305.78 7.26 o 3 5 2 344.39 304.04 7.53 o 4 5 2 1398.62 1487.42 20.10 o 5 5 2 9.10 16.05 6.40 o 6 5 2 780.12 765.34 22.19 o 7 5 2 1144.01 1171.33 24.01 o 8 5 2 122.01 116.35 10.41 o 9 5 2 338.24 345.06 15.39 o 10 5 2 15.63 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