#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/09/2230991.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_2230991_Fobs loop_ _publ_author_name 'Yin, Hailiang' 'Yin, Fengjuan' 'Lu, Yukun' _publ_section_title ; Poly[[aqua(\m~7~-biphenyl-3,3',4,4'-tetracarboxylato)(1,10-phenanthroline)dicobalt(II)] monohydrate] ; _journal_coeditor_code BG2411 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1118 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.567 _cell_angle_beta 102.608 _cell_angle_gamma 95.653 _cell_length_a 9.7931 _cell_length_b 10.8855 _cell_length_c 12.4528 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file bg2411Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 90329bm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.46 _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 2495.25 2778.75 59.23 o 2 0 0 1023.91 1149.54 44.21 o 3 0 0 1758.02 1806.06 68.41 o 4 0 0 1244.24 1177.07 60.90 o 5 0 0 1312.14 1248.81 71.74 o 6 0 0 3004.73 2791.27 118.46 o 7 0 0 13.17 19.19 26.69 o 8 0 0 624.16 640.67 78.42 o 9 0 0 104.72 136.81 53.39 o 10 0 0 65.33 35.04 45.05 o 11 0 0 98.85 53.39 56.73 o -11 1 0 51.99 75.91 60.06 o -10 1 0 929.18 752.46 100.94 o -9 1 0 30.10 10.84 39.21 o -8 1 0 1809.74 1965.40 115.96 o -7 1 0 497.15 600.63 70.07 o -6 1 0 413.99 529.72 59.23 o -5 1 0 1269.96 1559.14 79.25 o -4 1 0 540.29 553.08 46.72 o -3 1 0 372.75 325.34 32.53 o -2 1 0 6959.36 7409.45 145.99 o -1 1 0 6618.38 7015.71 125.97 o 0 1 0 21362.20 24947.03 272.25 o 1 1 0 3347.50 3208.69 49.25 o 2 1 0 1171.29 1263.86 35.39 o 3 1 0 4273.78 4318.26 86.76 o 4 1 0 340.57 301.48 26.54 o 5 1 0 608.39 624.82 51.72 o 6 1 0 2213.12 2013.78 100.94 o 7 1 0 13.85 9.18 25.86 o 8 1 0 148.33 181.02 49.22 o 9 1 0 307.24 329.51 63.40 o 10 1 0 10.21 18.35 40.88 o 11 1 0 261.22 233.58 65.07 o -11 2 0 210.83 219.40 68.41 o -10 2 0 947.73 882.59 105.94 o -9 2 0 146.06 115.12 46.72 o -8 2 0 95.28 71.74 41.71 o -7 2 0 825.49 817.53 78.42 o -6 2 0 79.86 104.28 34.20 o -5 2 0 9705.21 10758.81 247.76 o -4 2 0 8239.38 9041.17 204.38 o -3 2 0 290.47 316.17 32.53 o -2 2 0 16483.09 16530.71 285.30 o -1 2 0 880.80 912.41 24.75 o 0 2 0 678.42 701.01 27.11 o 1 2 0 8452.01 9129.19 143.07 o 2 2 0 921.91 883.21 32.11 o 3 2 0 2045.85 1812.21 50.69 o 4 2 0 3310.74 3044.77 74.62 o 5 2 0 352.30 370.48 34.21 o 6 2 0 191.82 169.21 30.07 o 7 2 0 1084.59 1031.08 80.92 o 8 2 0 30.38 96.77 40.88 o 9 2 0 982.16 950.17 101.77 o 10 2 0 17.68 25.86 40.04 o 11 2 0 187.94 166.01 61.73 o -11 3 0 52.69 4.17 54.22 o -10 3 0 702.19 741.61 102.61 o -9 3 0 448.03 411.27 75.91 o -8 3 0 460.32 550.58 77.58 o -7 3 0 356.31 417.94 63.40 o -6 3 0 52.79 63.40 30.87 o -5 3 0 2614.44 2510.14 102.61 o -4 3 0 5713.37 5665.95 150.16 o -3 3 0 165.54 175.18 27.53 o -2 3 0 6.31 1.95 9.72 o -1 3 0 1436.24 1640.06 40.70 o 0 3 0 1022.91 1298.35 50.89 o 1 3 0 477.95 483.13 26.60 o 2 3 0 145.43 104.36 19.11 o 3 3 0 4407.73 4536.87 97.60 o 4 3 0 2102.22 2188.05 66.06 o 5 3 0 24.90 18.96 19.23 o 6 3 0 221.64 265.43 35.68 o 7 3 0 615.31 588.21 110.53 o 8 3 0 26.56 0.00 28.36 o 9 3 0 544.04 612.31 90.09 o 10 3 0 59.66 104.28 50.89 o -11 4 0 56.66 27.53 57.56 o -10 4 0 0.77 -15.02 43.38 o -9 4 0 9.03 -22.52 40.04 o -8 4 0 379.01 377.06 67.57 o -7 4 0 701.20 662.36 74.24 o -6 4 0 227.36 222.73 45.88 o -5 4 0 789.96 728.27 57.56 o -4 4 0 1136.47 1177.22 45.12 o -3 4 0 2333.58 2339.53 58.69 o -2 4 0 1061.96 1207.83 47.13 o -1 4 0 393.38 382.85 55.47 o 0 4 0 132.29 224.88 43.80 o 1 4 0 3492.39 3348.14 72.97 o 2 4 0 2051.91 2059.09 58.05 o 3 4 0 321.78 327.82 30.87 o 4 4 0 59.62 28.08 19.82 o 5 4 0 199.33 181.86 45.88 o 6 4 0 249.11 250.24 36.52 o 7 4 0 1011.21 1040.71 66.86 o 8 4 0 35.27 39.16 50.89 o 9 4 0 27.37 24.19 41.71 o 10 4 0 0.22 30.87 54.22 o -11 5 0 144.55 98.44 62.57 o -10 5 0 263.74 196.87 66.74 o -9 5 0 575.54 628.16 90.09 o -8 5 0 555.35 479.67 71.74 o -7 5 0 1316.95 1165.39 88.43 o -6 5 0 148.50 106.78 37.54 o -5 5 0 7.13 0.83 16.02 o -4 5 0 116.41 132.59 22.66 o -3 5 0 93.75 78.87 18.41 o -2 5 0 6465.05 6882.32 128.47 o -1 5 0 4181.33 4027.82 81.40 o 0 5 0 16.77 24.69 16.27 o 1 5 0 1619.63 1822.15 66.74 o 2 5 0 757.62 837.88 43.07 o 3 5 0 376.40 383.05 35.92 o 4 5 0 535.39 537.55 44.23 o 5 5 0 347.55 337.38 40.97 o 6 5 0 58.28 55.48 27.71 o 7 5 0 1515.94 1483.49 73.73 o 8 5 0 214.47 248.46 44.46 o 9 5 0 9.03 -0.56 31.79 o 10 5 0 112.50 101.77 64.23 o -10 6 0 883.54 844.22 106.78 o -9 6 0 1238.75 1323.06 116.79 o -8 6 0 317.50 297.78 39.61 o -7 6 0 1.63 8.12 20.52 o -6 6 0 108.32 74.70 25.61 o -5 6 0 185.20 221.39 32.53 o -4 6 0 2402.60 2469.65 96.35 o -3 6 0 2159.79 2182.56 66.36 o -2 6 0 106.98 147.38 24.69 o -1 6 0 2252.04 2203.87 62.91 o 0 6 0 403.62 551.05 72.16 o 1 6 0 1.70 0.70 18.81 o 2 6 0 889.56 878.74 52.97 o 3 6 0 361.01 369.62 39.42 o 4 6 0 16.47 9.81 24.69 o 5 6 0 573.39 595.42 53.19 o 6 6 0 119.44 135.98 51.72 o 7 6 0 47.19 65.48 33.37 o 8 6 0 69.80 87.09 35.00 o 9 6 0 5.70 70.32 40.46 o -10 7 0 133.03 168.60 43.38 o -9 7 0 636.89 568.73 56.31 o -8 7 0 161.64 144.35 32.07 o -7 7 0 184.66 282.30 38.96 o -6 7 0 825.99 875.17 56.04 o -5 7 0 131.47 143.31 31.70 o -4 7 0 3074.12 2913.36 85.81 o -3 7 0 2579.42 2477.69 76.68 o -2 7 0 476.18 456.30 109.70 o -1 7 0 783.22 828.36 89.26 o 0 7 0 155.07 215.44 32.27 o 1 7 0 72.29 94.19 33.79 o 2 7 0 737.81 677.99 49.85 o 3 7 0 566.61 575.74 50.36 o 4 7 0 34.72 4.79 32.12 o 5 7 0 473.10 504.96 53.20 o 6 7 0 9.21 86.76 47.55 o 7 7 0 12.77 9.08 30.93 o 8 7 0 455.03 532.32 64.76 o -10 8 0 0.12 16.18 46.72 o -9 8 0 3.86 23.49 30.25 o -8 8 0 144.92 227.30 40.33 o -7 8 0 10.73 66.81 29.09 o -6 8 0 1927.82 1972.89 83.42 o -5 8 0 533.05 630.32 56.31 o -4 8 0 554.70 580.77 47.78 o -3 8 0 218.70 236.02 45.46 o -2 8 0 70.27 62.23 28.36 o -1 8 0 5.62 3.42 23.36 o 0 8 0 922.86 1042.64 56.26 o 1 8 0 599.31 740.06 53.28 o 2 8 0 6.85 11.55 45.88 o 3 8 0 231.79 280.03 47.55 o 4 8 0 0.00 48.24 30.67 o 5 8 0 11.25 1.37 31.36 o 6 8 0 132.81 156.75 41.77 o 7 8 0 0.19 70.32 37.18 o 8 8 0 97.76 206.39 48.33 o -9 9 0 5.30 11.37 54.64 o -8 9 0 1304.01 1416.47 78.35 o -7 9 0 470.56 572.31 56.87 o -6 9 0 830.65 1025.73 67.84 o -5 9 0 414.31 513.66 51.87 o -4 9 0 2.14 -2.65 24.94 o -3 9 0 2.55 34.20 28.90 o -2 9 0 44.79 49.93 29.05 o -1 9 0 53.04 56.53 28.38 o 0 9 0 517.80 596.93 52.08 o 1 9 0 125.45 136.05 38.37 o 2 9 0 345.48 347.06 45.97 o 3 9 0 3.07 -32.00 28.86 o 4 9 0 185.36 183.74 41.77 o 5 9 0 167.17 190.18 45.01 o 6 9 0 628.38 494.44 84.67 o 7 9 0 15.07 57.33 38.60 o -8 10 0 1116.49 1235.47 116.79 o -7 10 0 279.71 325.34 70.91 o -6 10 0 11.86 20.02 45.88 o -5 10 0 70.68 125.97 50.05 o -4 10 0 4.70 3.34 38.37 o -3 10 0 33.39 16.68 41.71 o -2 10 0 162.70 191.03 56.73 o -1 10 0 70.04 74.32 33.73 o 0 10 0 382.88 421.70 50.10 o 1 10 0 120.25 149.22 40.12 o 2 10 0 242.01 231.43 42.28 o 3 10 0 565.06 573.17 59.98 o 4 10 0 278.53 363.11 53.80 o 5 10 0 3.00 14.36 40.02 o 6 10 0 94.81 223.02 92.18 o -7 11 0 116.23 88.43 60.90 o -6 11 0 10.48 0.83 48.38 o -5 11 0 280.03 171.85 64.23 o -4 11 0 71.82 119.29 56.73 o -3 11 0 974.85 776.65 93.43 o -2 11 0 180.19 179.36 67.57 o -1 11 0 6.75 -73.83 49.22 o 0 11 0 78.98 30.03 62.57 o 1 11 0 1.04 64.23 62.57 o 2 11 0 291.68 320.34 84.26 o 3 11 0 791.60 716.59 103.44 o 4 11 0 500.56 664.87 101.77 o -5 12 0 130.80 104.28 68.41 o -4 12 0 1433.17 1600.02 125.13 o -3 12 0 655.12 545.57 90.93 o -2 12 0 56.13 84.26 67.57 o -1 12 0 58.63 8.34 65.07 o 0 12 0 0.11 40.04 70.07 o 1 12 0 126.79 212.72 79.25 o 2 12 0 176.03 159.33 73.41 o 3 12 0 122.07 211.06 80.92 o -2 13 0 20.00 39.21 73.41 o -1 13 0 245.81 280.29 90.93 o -3 -12 1 382.83 480.51 91.76 o -2 -12 1 71.82 51.72 60.06 o -1 -12 1 132.07 261.11 79.25 o 0 -12 1 0.42 39.21 65.90 o 1 -12 1 10.09 20.86 62.57 o 2 -12 1 1590.18 1383.12 120.96 o -5 -11 1 3.88 106.89 45.64 o -4 -11 1 10.10 37.22 39.29 o -3 -11 1 100.30 112.39 40.08 o -2 -11 1 20.47 108.78 81.75 o -1 -11 1 43.34 37.91 35.86 o 0 -11 1 584.20 621.36 62.65 o 1 -11 1 148.48 153.40 101.36 o 2 -11 1 2510.80 2430.89 135.98 o 3 -11 1 900.72 936.82 95.10 o 4 -11 1 86.63 101.77 51.72 o 5 -11 1 0.12 -35.87 43.38 o -6 -10 1 163.93 231.53 153.08 o -5 -10 1 264.02 334.91 54.26 o -4 -10 1 1.26 -11.26 40.46 o -3 -10 1 11.74 -0.21 36.29 o -2 -10 1 202.71 208.13 43.07 o -1 -10 1 14.96 9.45 30.46 o 0 -10 1 815.70 784.46 62.21 o 1 -10 1 549.73 571.13 57.14 o 2 -10 1 158.70 116.26 39.21 o 3 -10 1 238.37 240.68 41.58 o 4 -10 1 184.23 130.57 40.88 o 5 -10 1 276.03 293.03 46.30 o 6 -10 1 461.81 465.22 56.62 o 7 -10 1 68.53 110.33 41.24 o 8 -10 1 255.63 283.86 49.38 o -7 -9 1 66.89 26.69 53.39 o -6 -9 1 13.50 65.12 72.16 o -5 -9 1 3.98 47.57 34.56 o -4 -9 1 69.34 44.86 31.82 o -3 -9 1 22.53 51.76 31.24 o -2 -9 1 1315.79 1333.57 69.24 o -1 -9 1 1.27 15.03 29.48 o 0 -9 1 724.24 819.20 58.25 o 1 -9 1 73.84 97.60 32.44 o 2 -9 1 163.97 195.67 35.65 o 3 -9 1 22.69 12.62 36.29 o 4 -9 1 58.38 13.90 26.06 o 5 -9 1 602.45 608.84 54.18 o 6 -9 1 1280.70 1412.92 72.04 o 7 -9 1 610.34 565.61 93.01 o 8 -9 1 195.19 319.77 48.66 o 9 -9 1 46.24 90.00 36.48 o -8 -8 1 227.02 326.78 56.92 o -7 -8 1 1.38 92.60 56.73 o -6 -8 1 5.39 -4.71 30.96 o -5 -8 1 118.83 110.05 34.74 o -4 -8 1 194.93 233.69 39.90 o -3 -8 1 10.07 -1.01 27.46 o -2 -8 1 1058.55 1006.85 65.07 o -1 -8 1 738.31 795.10 55.89 o 0 -8 1 5.74 13.71 24.81 o 1 -8 1 12.90 39.44 25.63 o 2 -8 1 164.33 174.71 33.56 o 3 -8 1 521.05 543.31 45.73 o 4 -8 1 676.46 708.57 50.82 o 5 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142.06 30.03 o 1 -6 1 3053.83 2960.63 114.70 o 2 -6 1 2106.58 1906.86 59.95 o 3 -6 1 8.50 33.17 22.11 o 4 -6 1 98.21 113.35 25.06 o 5 -6 1 23.55 41.73 21.24 o 6 -6 1 67.33 71.07 23.40 o 7 -6 1 2068.74 2028.80 99.27 o 8 -6 1 931.15 915.13 99.27 o 9 -6 1 449.57 467.99 83.42 o 10 -6 1 202.73 221.07 71.74 o -10 -5 1 130.58 127.63 61.73 o -9 -5 1 77.39 80.92 49.22 o -8 -5 1 0.01 13.18 27.31 o -7 -5 1 1209.88 1196.16 69.88 o -6 -5 1 1312.08 1381.15 108.03 o -5 -5 1 122.26 92.81 28.02 o -4 -5 1 63.11 100.42 27.12 o -3 -5 1 8.93 10.53 18.41 o -2 -5 1 942.56 871.89 43.87 o -1 -5 1 8752.41 9391.59 149.81 o 0 -5 1 340.17 347.92 45.46 o 1 -5 1 1471.61 1283.23 106.36 o 2 -5 1 855.79 858.60 43.80 o 3 -5 1 190.79 214.85 25.04 o 4 -5 1 186.84 195.61 25.34 o 5 -5 1 2166.94 2317.69 71.45 o 6 -5 1 109.57 60.90 35.04 o 7 -5 1 6.56 -15.02 35.04 o 8 -5 1 695.94 857.57 91.76 o 9 -5 1 290.97 224.40 65.90 o 10 -5 1 63.23 78.42 59.23 o 11 -5 1 182.05 223.57 77.58 o -10 -4 1 13.94 -1.67 44.21 o -9 -4 1 291.59 286.97 65.07 o -8 -4 1 1.30 21.69 32.53 o -7 -4 1 597.11 574.67 135.56 o -6 -4 1 444.68 454.64 63.40 o -5 -4 1 8.51 19.39 20.88 o -4 -4 1 731.26 730.78 90.09 o -3 -4 1 3320.48 3386.66 81.40 o -2 -4 1 948.23 977.94 64.65 o -1 -4 1 8395.30 8704.50 133.58 o 0 -4 1 182.48 160.75 19.47 o 1 -4 1 479.63 552.36 30.87 o 2 -4 1 1603.75 1362.21 94.27 o 3 -4 1 260.26 248.14 23.16 o 4 -4 1 56.57 119.29 30.87 o 5 -4 1 6867.29 7250.12 196.87 o 6 -4 1 14.56 12.51 28.36 o 7 -4 1 615.70 582.28 74.24 o 8 -4 1 219.57 181.86 52.56 o 9 -4 1 747.78 612.31 90.93 o 10 -4 1 155.94 162.67 66.74 o 11 -4 1 577.30 558.09 102.61 o -11 -3 1 335.38 372.89 85.09 o -10 -3 1 35.93 25.86 44.21 o -9 -3 1 741.00 687.39 91.76 o -8 -3 1 411.41 451.31 70.07 o -7 -3 1 357.73 295.31 55.89 o -6 -3 1 531.30 595.87 53.39 o -5 -3 1 540.24 554.01 41.56 o -4 -3 1 2279.08 2459.33 69.31 o -3 -3 1 15816.65 15897.85 214.83 o -2 -3 1 969.81 897.19 65.49 o -1 -3 1 47699.39 52705.19 573.92 o 0 -3 1 5061.86 4830.84 77.88 o 1 -3 1 80.64 70.61 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