#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013941.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_2013941_Fobs loop_ _publ_author_name 'Hu, Mao-Lin' 'Yuan, Ji-Xin' 'Xiao, Hong-Ping' 'Chen, Fan' _publ_section_title ; Poly[diaquacobalt(II)-di-\m~4~-benzene-1,2,4-tricarboxylato-bis[1,10-phenanthrolinecobalt(II)]] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m235 _journal_page_last m237 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.238 _cell_angle_beta 77.760 _cell_angle_gamma 69.813 _cell_length_a 7.7548 _cell_length_b 10.5687 _cell_length_c 12.1678 _exptl_crystal_F_000 499.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file de1237Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' djm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.77 _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 1 0 0 230.27 306.69 9.40 o 2 0 0 319.04 406.24 11.14 o 3 0 0 6.86 12.50 2.60 o 4 0 0 261.25 374.90 15.15 o 5 0 0 467.34 496.08 19.94 o 6 0 0 803.73 940.36 47.40 o 7 0 0 906.07 905.25 36.16 o 8 0 0 35.58 63.39 18.79 o -8 1 0 234.09 248.90 31.10 o -7 1 0 471.28 495.84 24.96 o -6 1 0 177.44 186.32 14.50 o -5 1 0 302.60 316.72 12.71 o -4 1 0 2337.69 2691.97 60.52 o -3 1 0 95.77 127.70 6.60 o -2 1 0 515.60 609.49 15.50 o -1 1 0 9151.69 10930.63 219.22 o 0 1 0 4186.61 4447.87 89.79 o 1 1 0 1916.06 2159.20 44.51 o 2 1 0 836.31 932.93 23.87 o 3 1 0 1147.20 1464.92 33.58 o 4 1 0 1977.89 2603.68 57.98 o 5 1 0 2156.62 2594.66 59.49 o 6 1 0 989.65 1016.95 34.96 o 7 1 0 95.08 104.05 14.15 o 8 1 0 404.73 370.72 33.00 o -7 2 0 79.71 94.87 23.41 o -6 2 0 55.04 61.50 9.13 o -5 2 0 465.58 467.86 17.19 o -4 2 0 1244.42 1395.08 34.59 o -3 2 0 267.35 330.53 18.36 o -2 2 0 742.62 748.22 18.78 o -1 2 0 746.96 779.57 18.40 o 0 2 0 525.66 565.60 15.21 o 1 2 0 485.91 445.68 17.90 o 2 2 0 35.65 23.68 2.27 o 3 2 0 178.96 197.68 7.82 o 4 2 0 1416.19 1672.14 39.06 o 5 2 0 3200.88 3816.06 83.55 o 6 2 0 93.78 118.50 10.07 o 7 2 0 12.58 16.45 8.34 o 8 2 0 119.32 183.17 24.39 o -7 3 0 31.04 73.75 15.75 o -6 3 0 357.38 333.88 19.09 o -5 3 0 555.36 561.16 26.68 o -4 3 0 2.58 11.41 7.35 o -3 3 0 218.09 225.17 14.82 o -2 3 0 55.65 36.35 3.56 o -1 3 0 1807.09 1943.22 48.22 o 0 3 0 756.92 758.71 18.29 o 1 3 0 6899.12 6546.89 132.86 o 2 3 0 1750.14 1727.33 37.38 o 3 3 0 227.84 246.83 15.13 o 4 3 0 2228.11 2296.35 51.27 o 5 3 0 1.86 8.38 2.65 o 6 3 0 54.87 57.62 7.21 o 7 3 0 395.59 378.10 28.38 o 8 3 0 1.12 14.95 10.04 o 9 3 0 81.34 136.45 24.59 o -7 4 0 0.15 0.17 13.08 o -6 4 0 1263.19 1006.64 57.53 o -5 4 0 38.27 61.34 8.09 o -4 4 0 26.26 31.41 4.62 o -3 4 0 1842.26 1835.69 52.52 o -2 4 0 470.82 510.95 15.99 o -1 4 0 526.99 519.43 15.00 o 0 4 0 667.93 648.73 17.13 o 1 4 0 2713.32 2630.08 56.31 o 2 4 0 74.68 74.28 6.87 o 3 4 0 2888.89 2790.07 59.77 o 4 4 0 213.12 218.20 11.27 o 5 4 0 1019.64 956.10 25.46 o 6 4 0 231.71 230.36 45.37 o 7 4 0 937.29 963.18 36.17 o 8 4 0 77.16 82.63 17.59 o 9 4 0 0.92 15.45 13.28 o -6 5 0 246.01 211.31 25.56 o -5 5 0 156.95 138.46 19.22 o -4 5 0 5.62 14.56 6.04 o -3 5 0 867.39 865.29 24.65 o -2 5 0 1098.93 1068.60 27.95 o -1 5 0 4158.70 4469.31 94.99 o 0 5 0 891.53 815.75 21.46 o 1 5 0 764.35 699.04 18.68 o 2 5 0 2500.54 2463.51 53.76 o 3 5 0 651.93 576.65 20.97 o 4 5 0 46.11 52.91 6.72 o 5 5 0 217.28 200.51 12.96 o 6 5 0 3746.38 3615.87 101.89 o 7 5 0 18.52 28.72 12.16 o 8 5 0 19.74 43.12 11.95 o 9 5 0 162.85 244.94 29.90 o -6 6 0 46.58 86.23 19.22 o -5 6 0 66.89 71.41 15.92 o -4 6 0 74.60 108.79 16.95 o -3 6 0 65.41 67.24 6.52 o -2 6 0 408.37 388.59 14.46 o -1 6 0 1138.07 1016.59 27.08 o 0 6 0 142.38 127.09 18.64 o 1 6 0 430.44 417.46 16.37 o 2 6 0 2734.43 2554.34 56.66 o 3 6 0 139.29 145.69 6.88 o 4 6 0 165.45 157.72 11.38 o 5 6 0 1948.80 1812.67 56.06 o 6 6 0 80.09 73.17 9.15 o 7 6 0 111.56 87.31 10.61 o 8 6 0 653.10 628.46 28.95 o -5 7 0 380.47 367.78 37.88 o -4 7 0 10.82 37.34 11.55 o -3 7 0 1.13 6.34 8.38 o -2 7 0 1364.07 1219.43 33.03 o -1 7 0 37.32 40.86 5.04 o 0 7 0 4.23 10.36 3.55 o 1 7 0 782.33 724.89 21.14 o 2 7 0 199.83 193.67 9.11 o 3 7 0 527.32 523.51 22.19 o 4 7 0 812.87 705.83 39.41 o 5 7 0 17.75 44.76 7.44 o 6 7 0 17.09 29.33 7.17 o 7 7 0 610.09 537.38 44.70 o 8 7 0 301.00 302.07 19.76 o -4 8 0 1.92 21.62 14.58 o -3 8 0 297.01 277.01 27.16 o -2 8 0 334.29 330.29 17.31 o -1 8 0 4.13 15.98 7.21 o 0 8 0 107.91 85.92 7.43 o 1 8 0 544.81 502.16 28.97 o 2 8 0 212.63 208.89 10.45 o 3 8 0 101.64 111.05 10.43 o 4 8 0 1066.08 1002.59 52.51 o 5 8 0 20.48 30.03 6.73 o 6 8 0 290.86 294.05 18.48 o 7 8 0 687.17 654.43 29.53 o 8 8 0 67.83 102.78 14.28 o -2 9 0 87.15 117.41 10.84 o -1 9 0 155.49 170.45 12.80 o 0 9 0 343.73 302.45 16.29 o 1 9 0 605.46 585.42 19.94 o 2 9 0 183.11 187.52 14.06 o 3 9 0 443.97 450.69 22.03 o 4 9 0 0.62 13.67 5.56 o 5 9 0 110.20 123.79 12.71 o 6 9 0 930.85 891.79 37.41 o 7 9 0 109.53 132.61 14.69 o 8 9 0 1.89 11.52 10.56 o -2 10 0 3.35 14.95 8.51 o -1 10 0 733.10 621.20 27.03 o 0 10 0 104.21 129.16 11.33 o 1 10 0 38.83 52.06 10.98 o 2 10 0 485.26 476.86 23.08 o 3 10 0 101.40 119.24 12.20 o 4 10 0 6.73 16.83 7.06 o 5 10 0 695.94 714.44 37.23 o 6 10 0 74.93 116.69 14.04 o 7 10 0 54.90 61.67 18.44 o -1 11 0 53.87 79.25 11.76 o 0 11 0 273.75 265.10 23.79 o 1 11 0 465.88 475.17 34.04 o 2 11 0 230.33 303.18 28.73 o 3 11 0 105.15 128.82 21.27 o 4 11 0 121.25 145.21 13.91 o 5 11 0 401.94 449.34 48.91 o 6 11 0 148.10 209.42 19.66 o 1 12 0 471.73 483.85 35.31 o 2 12 0 3.36 20.42 11.08 o 3 12 0 3.83 14.42 9.41 o 4 12 0 167.49 281.45 28.05 o 5 12 0 12.68 39.65 13.10 o -5 -12 1 67.69 91.80 26.53 o -4 -12 1 40.04 79.64 12.24 o -3 -12 1 1.02 26.80 7.71 o -2 -12 1 115.89 138.82 20.92 o -1 -12 1 330.17 366.58 30.37 o -6 -11 1 12.84 25.61 11.91 o -5 -11 1 528.09 510.20 27.60 o -4 -11 1 106.88 140.62 15.72 o -3 -11 1 33.11 59.45 10.04 o -2 -11 1 1284.26 1192.60 44.29 o -1 -11 1 0.05 12.61 8.18 o 0 -11 1 2.16 25.23 8.28 o -7 -10 1 39.45 57.03 13.67 o -6 -10 1 659.69 608.30 36.34 o -5 -10 1 0.34 27.15 7.59 o -4 -10 1 83.71 96.53 11.56 o -3 -10 1 277.69 286.13 18.09 o -2 -10 1 26.56 46.15 8.10 o -1 -10 1 1584.02 1507.87 77.42 o 0 -10 1 1114.69 1124.31 56.40 o 1 -10 1 44.92 62.11 8.01 o -8 -9 1 3.86 15.54 12.73 o -7 -9 1 795.49 704.94 33.04 o -6 -9 1 125.68 150.04 25.65 o -5 -9 1 9.47 16.35 6.70 o -4 -9 1 443.53 436.03 22.79 o -3 -9 1 64.13 85.54 10.17 o -2 -9 1 736.90 718.09 29.26 o -1 -9 1 788.39 742.14 30.18 o 0 -9 1 169.02 191.69 11.05 o 1 -9 1 38.11 42.48 7.73 o 2 -9 1 25.74 76.35 14.58 o 3 -9 1 505.85 499.00 37.58 o -8 -8 1 219.34 214.34 27.05 o -7 -8 1 448.11 423.39 23.83 o -6 -8 1 34.00 27.31 7.56 o -5 -8 1 162.68 154.80 20.09 o -4 -8 1 490.56 459.93 27.13 o -3 -8 1 22.69 30.78 6.69 o -2 -8 1 225.13 238.58 16.44 o -1 -8 1 188.93 182.97 9.84 o 0 -8 1 136.35 132.68 16.35 o 1 -8 1 99.08 99.14 7.74 o 2 -8 1 996.95 948.57 28.19 o 3 -8 1 27.43 79.46 13.82 o 4 -8 1 132.02 158.31 22.96 o -8 -7 1 729.30 617.73 31.87 o -7 -7 1 58.02 49.13 8.92 o -6 -7 1 34.25 37.22 7.41 o -5 -7 1 1473.00 1380.87 46.51 o -4 -7 1 398.79 383.53 18.73 o -3 -7 1 147.84 192.54 25.15 o -2 -7 1 1047.54 971.88 28.73 o -1 -7 1 94.67 93.55 9.37 o 0 -7 1 9.91 15.98 3.72 o 1 -7 1 1279.98 1126.82 30.21 o 2 -7 1 115.61 136.26 8.81 o 3 -7 1 0.54 15.92 6.54 o 4 -7 1 290.89 309.38 27.43 o 5 -7 1 145.64 121.47 23.23 o -8 -6 1 135.19 176.79 19.66 o -7 -6 1 43.36 53.06 15.38 o -6 -6 1 817.57 731.82 40.85 o -5 -6 1 244.79 268.37 39.93 o -4 -6 1 42.50 38.49 6.42 o -3 -6 1 4262.83 4338.12 116.64 o -2 -6 1 691.99 606.04 23.29 o -1 -6 1 919.77 862.43 27.42 o 0 -6 1 674.97 593.92 17.79 o 1 -6 1 2761.38 2518.36 57.27 o 2 -6 1 411.58 407.72 14.74 o 3 -6 1 532.78 494.83 22.67 o 4 -6 1 301.47 304.39 28.08 o 5 -6 1 12.97 40.98 13.05 o 6 -6 1 8.45 0.00 9.84 o -8 -5 1 179.50 218.82 16.75 o -7 -5 1 376.72 360.27 20.32 o -6 -5 1 22.75 30.11 9.34 o -5 -5 1 1.93 8.64 6.92 o -4 -5 1 15.46 19.45 5.07 o -3 -5 1 3808.18 3719.57 100.27 o -2 -5 1 1359.59 1318.10 30.61 o -1 -5 1 786.72 787.32 27.93 o 0 -5 1 2732.03 2553.46 56.25 o 1 -5 1 4.44 10.17 3.92 o 2 -5 1 8.72 8.14 5.27 o 3 -5 1 1080.47 1035.30 28.13 o 4 -5 1 569.67 545.29 24.41 o 5 -5 1 3.07 15.88 5.83 o 6 -5 1 1005.84 843.35 52.93 o -8 -4 1 53.58 96.28 17.25 o -7 -4 1 783.81 739.13 67.33 o -6 -4 1 4.96 15.66 5.45 o -5 -4 1 46.06 57.68 12.58 o -4 -4 1 1881.15 1741.85 39.94 o -3 -4 1 418.04 422.31 17.19 o -2 -4 1 3836.02 3995.98 116.97 o -1 -4 1 5197.20 4649.13 96.18 o 0 -4 1 57.77 63.62 5.96 o 1 -4 1 547.39 531.23 15.19 o 2 -4 1 372.86 306.65 10.93 o 3 -4 1 8.26 18.57 3.94 o 4 -4 1 281.27 263.26 18.62 o 5 -4 1 1553.79 1466.58 49.20 o 6 -4 1 65.04 77.15 11.02 o 7 -4 1 22.72 37.34 15.78 o -8 -3 1 333.03 424.11 35.44 o -7 -3 1 1.08 16.31 11.51 o -6 -3 1 147.61 159.42 12.32 o -5 -3 1 2533.43 2623.42 59.49 o -4 -3 1 648.23 623.87 19.83 o -3 -3 1 913.56 1017.68 24.36 o -2 -3 1 3481.63 3360.40 108.27 o -1 -3 1 938.11 774.06 18.19 o 0 -3 1 2245.52 2266.63 48.44 o 1 -3 1 14.46 14.45 3.72 o 2 -3 1 3310.14 3827.76 81.01 o 3 -3 1 52.00 77.90 5.25 o 4 -3 1 1462.96 1527.98 37.66 o 5 -3 1 100.92 85.85 15.73 o 6 -3 1 3.01 16.04 6.30 o 7 -3 1 173.90 197.08 25.88 o -8 -2 1 359.64 412.73 35.14 o -7 -2 1 44.39 75.55 15.28 o -6 -2 1 538.60 613.09 20.35 o -5 -2 1 2293.94 2564.38 82.76 o -4 -2 1 1124.88 1273.25 31.17 o -3 -2 1 386.74 378.69 14.10 o -2 -2 1 230.35 207.14 9.85 o -1 -2 1 750.10 752.34 22.57 o 0 -2 1 224.19 252.51 21.23 o 1 -2 1 2731.13 2910.97 60.77 o 2 -2 1 940.26 1117.26 26.12 o 3 -2 1 243.49 270.37 10.18 o 4 -2 1 1213.94 1183.44 30.03 o 5 -2 1 158.18 177.73 12.91 o 6 -2 1 103.43 107.96 11.16 o 7 -2 1 392.23 400.47 22.63 o 8 -2 1 17.92 33.60 10.18 o -8 -1 1 1.81 30.67 11.81 o -7 -1 1 131.20 204.59 15.00 o -6 -1 1 1858.16 1970.73 78.22 o -5 -1 1 9.91 23.66 4.03 o -4 -1 1 267.83 352.74 13.02 o -3 -1 1 991.27 1078.47 26.12 o -2 -1 1 969.52 1156.87 35.63 o -1 -1 1 493.43 540.84 12.52 o 0 -1 1 5476.13 5997.02 146.44 o 1 -1 1 4096.76 4423.65 110.89 o 2 -1 1 917.04 1051.74 32.94 o 3 -1 1 1340.36 1445.37 45.47 o 4 -1 1 106.23 173.10 8.03 o 5 -1 1 880.56 852.34 74.53 o 6 -1 1 70.43 107.65 11.27 o 7 -1 1 502.89 562.12 27.08 o 8 -1 1 8.33 33.01 8.21 o -8 0 1 18.10 50.44 8.72 o -7 0 1 344.26 359.29 20.18 o -6 0 1 11.32 27.40 5.93 o -5 0 1 622.25 651.85 20.23 o -4 0 1 3480.97 4341.30 93.01 o -3 0 1 776.70 1115.31 27.27 o -2 0 1 1558.54 1929.42 41.98 o -1 0 1 608.08 760.42 17.07 o 0 0 1 3157.44 3372.00 84.64 o 1 0 1 4966.79 5720.05 141.73 o 2 0 1 1851.25 2215.54 58.36 o 3 0 1 691.23 799.43 23.90 o 4 0 1 876.36 1060.41 26.90 o 5 0 1 1168.04 1422.85 36.01 o 6 0 1 397.13 471.98 22.50 o 7 0 1 2.37 9.91 5.51 o 8 0 1 36.44 79.02 11.12 o -8 1 1 943.03 843.19 51.02 o -7 1 1 172.50 198.24 15.88 o -6 1 1 2.82 5.80 5.17 o -5 1 1 839.71 914.12 29.65 o -4 1 1 491.20 527.91 16.68 o -3 1 1 2001.13 2505.91 67.34 o -2 1 1 2772.86 3206.67 67.69 o -1 1 1 9761.51 11519.49 231.14 o 0 1 1 4361.94 4518.75 118.92 o 1 1 1 804.86 857.26 19.66 o 2 1 1 2567.55 3337.37 88.81 o 3 1 1 1.50 6.06 1.96 o 4 1 1 326.51 387.76 12.76 o 5 1 1 4574.59 5591.43 118.70 o 6 1 1 52.59 68.68 11.78 o 7 1 1 195.15 197.97 35.74 o 8 1 1 200.44 290.08 19.39 o -7 2 1 71.06 86.70 16.62 o -6 2 1 23.28 42.75 7.90 o -5 2 1 499.99 529.55 18.21 o -4 2 1 164.66 187.35 8.89 o -3 2 1 447.92 439.33 14.44 o -2 2 1 3132.47 3476.96 73.54 o -1 2 1 3187.14 3343.35 69.53 o 0 2 1 76.17 61.52 3.06 o 1 2 1 15247.49 16321.51 326.27 o 2 2 1 9846.22 11329.25 237.31 o 3 2 1 288.44 361.91 12.07 o 4 2 1 4172.10 4977.07 104.66 o 5 2 1 383.42 446.15 14.96 o 6 2 1 162.78 190.91 15.85 o 7 2 1 549.37 594.75 55.65 o 8 2 1 162.90 188.11 23.89 o 9 2 1 123.03 113.09 24.89 o -7 3 1 2.82 25.06 10.04 o -6 3 1 786.41 879.93 51.06 o -5 3 1 13.42 20.31 5.92 o -4 3 1 133.82 142.43 8.14 o -3 3 1 2618.53 2648.45 59.18 o -2 3 1 1590.84 1611.19 37.22 o -1 3 1 283.19 275.65 8.92 o 0 3 1 64.74 59.52 4.46 o 1 3 1 718.17 780.53 18.52 o 2 3 1 24.86 35.97 3.04 o 3 3 1 933.71 912.74 22.09 o 4 3 1 1390.98 1481.65 35.02 o 5 3 1 1.10 6.30 2.31 o 6 3 1 611.04 647.75 20.32 o 7 3 1 561.88 663.15 43.15 o 8 3 1 118.27 174.80 23.33 o 9 3 1 365.57 336.08 36.17 o -6 4 1 386.71 371.65 30.37 o -5 4 1 236.90 239.10 23.89 o -4 4 1 1893.84 1795.20 44.41 o -3 4 1 1401.12 1305.27 33.06 o -2 4 1 441.01 402.10 13.10 o -1 4 1 323.11 261.79 16.10 o 0 4 1 488.57 434.11 12.75 o 1 4 1 40.59 41.82 3.39 o 2 4 1 396.42 388.89 16.66 o 3 4 1 2285.55 2293.82 49.99 o 4 4 1 3.62 4.62 2.62 o 5 4 1 155.14 165.13 8.65 o 6 4 1 3084.58 3259.89 73.48 o 7 4 1 49.14 58.75 9.38 o 8 4 1 15.80 35.24 13.88 o 9 4 1 121.86 258.83 31.77 o -6 5 1 71.20 85.26 17.89 o -5 5 1 556.07 533.70 37.74 o -4 5 1 74.38 65.29 8.67 o -3 5 1 17.26 13.00 4.21 o -2 5 1 6.78 9.58 2.92 o -1 5 1 4073.55 4075.94 87.27 o 0 5 1 1679.36 1779.87 40.97 o 1 5 1 541.80 526.66 19.15 o 2 5 1 7402.18 7576.48 155.62 o 3 5 1 320.49 335.99 24.62 o 4 5 1 58.06 66.26 4.80 o 5 5 1 1039.52 1013.19 26.63 o 6 5 1 1346.03 1196.27 41.35 o 7 5 1 858.07 761.13 34.04 o 8 5 1 301.47 299.94 30.13 o 9 5 1 11.43 17.95 15.02 o -5 6 1 115.02 108.69 18.99 o -4 6 1 31.37 49.29 12.38 o -3 6 1 11.13 24.00 6.57 o -2 6 1 4042.26 3835.05 84.51 o -1 6 1 0.89 9.66 4.29 o 0 6 1 63.16 66.98 9.20 o 1 6 1 1676.35 1642.17 38.96 o 2 6 1 5.12 8.80 2.87 o 3 6 1 7.02 10.79 2.93 o 4 6 1 1342.21 1204.35 30.11 o 5 6 1 749.02 682.29 26.68 o 6 6 1 1654.24 1415.64 47.10 o 7 6 1 309.48 305.51 18.15 o 8 6 1 362.86 377.79 32.17 o 9 6 1 1.40 0.00 11.81 o -5 7 1 32.36 28.43 17.79 o -4 7 1 9.21 18.15 10.48 o -3 7 1 222.48 236.67 14.97 o -2 7 1 554.15 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