#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208511.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_2208511_Fobs loop_ _publ_author_name 'Hu, Xin-Gen' 'Xiao, Hong-Ping' _publ_section_title ; Poly[[[aqua(1,10-phenanthroline)cobalt(II)]-\m~3~-4-bromoisophthalato] monohydrate] ; _journal_coeditor_code BT2018 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m668 _journal_page_last m670 _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 113.685 _cell_angle_gamma 90.000 _cell_length_a 28.8790 _cell_length_b 10.8803 _cell_length_c 12.8559 _exptl_crystal_F_000 2072.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file bt2018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h41m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 515.31 _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 90310.06 97087.62 1748.80 o 6 0 0 29364.40 32133.89 594.42 o 8 0 0 1699.06 1851.23 50.90 o 10 0 0 77475.09 81872.26 1487.32 o 12 0 0 195114.89 213556.33 3846.30 o 14 0 0 31971.71 35716.18 671.90 o 16 0 0 2811.63 2864.93 160.03 o 18 0 0 4348.53 4327.52 119.34 o 20 0 0 4594.14 4370.82 124.61 o 22 0 0 28161.16 29637.32 585.08 o 24 0 0 95.29 108.53 42.64 o 26 0 0 10639.60 10996.95 369.29 o 28 0 0 1128.79 1126.35 118.35 o 30 0 0 667.35 763.04 107.26 o 1 1 0 47624.42 51232.25 651.41 o 3 1 0 34292.07 38181.68 490.97 o 5 1 0 11004.94 12310.65 164.52 o 7 1 0 52298.63 55590.75 715.63 o 9 1 0 3990.26 4102.93 67.72 o 11 1 0 57720.29 62556.41 809.28 o 13 1 0 4675.60 5683.47 93.09 o 15 1 0 30081.55 31141.91 419.33 o 17 1 0 6805.77 7004.45 116.86 o 19 1 0 2325.63 2345.72 60.06 o 21 1 0 748.91 749.62 52.77 o 23 1 0 411.03 379.99 40.45 o 25 1 0 4568.69 4840.01 156.37 o 27 1 0 2539.80 2331.04 105.64 o 29 1 0 4166.19 4107.57 148.85 o 31 1 0 138.17 146.80 97.02 o 0 2 0 29567.66 29170.45 438.14 o 2 2 0 27132.75 28375.73 329.20 o 4 2 0 102235.41 111425.28 1274.38 o 6 2 0 14822.20 15246.38 205.72 o 8 2 0 119423.95 128054.48 1634.26 o 10 2 0 3235.81 3102.11 56.17 o 12 2 0 234.66 240.38 17.69 o 14 2 0 26920.40 26485.29 358.99 o 16 2 0 2568.21 2455.18 69.07 o 18 2 0 61971.45 64088.63 841.67 o 20 2 0 13135.05 13078.50 229.20 o 22 2 0 4121.19 3992.31 87.36 o 24 2 0 2756.25 2746.76 88.33 o 26 2 0 5834.79 4967.69 125.42 o 28 2 0 9131.62 9020.14 237.85 o 30 2 0 10385.47 11315.31 411.68 o 32 2 0 68.01 247.52 101.57 o 1 3 0 814.53 977.55 18.98 o 3 3 0 51435.54 55696.27 640.88 o 5 3 0 5049.91 5226.87 71.12 o 7 3 0 106218.48 112455.74 1422.63 o 9 3 0 19632.29 21698.88 259.03 o 11 3 0 62698.65 71321.95 922.40 o 13 3 0 978.90 790.01 30.07 o 15 3 0 35630.10 37834.29 505.35 o 17 3 0 4084.81 4229.00 82.81 o 19 3 0 23483.90 24835.45 401.00 o 21 3 0 227.41 203.71 36.02 o 23 3 0 4374.41 4683.49 116.35 o 25 3 0 3668.50 3675.21 295.32 o 27 3 0 21.37 44.45 50.02 o 29 3 0 4141.42 4197.50 155.31 o 31 3 0 291.85 433.87 110.10 o 0 4 0 228961.42 235409.31 3438.25 o 2 4 0 6328.38 6033.45 82.67 o 4 4 0 36572.03 40473.60 472.76 o 6 4 0 8401.37 8819.26 129.25 o 8 4 0 727.88 725.09 23.57 o 10 4 0 39783.06 38879.88 416.90 o 12 4 0 52084.89 53331.38 620.27 o 14 4 0 3573.71 3758.57 62.79 o 16 4 0 12351.21 12159.15 197.19 o 18 4 0 1139.62 1273.88 45.36 o 20 4 0 10625.10 10523.56 206.84 o 22 4 0 15771.14 15496.77 344.10 o 24 4 0 4444.66 4219.04 142.66 o 26 4 0 3151.49 3228.99 128.44 o 28 4 0 1686.44 1769.50 107.97 o 30 4 0 1046.64 1283.43 180.66 o 1 5 0 18215.91 17984.14 200.40 o 3 5 0 43580.52 51390.04 599.13 o 5 5 0 453.77 375.49 20.83 o 7 5 0 11320.08 12569.49 181.02 o 9 5 0 2412.57 2786.48 65.99 o 11 5 0 36068.20 37310.68 403.57 o 13 5 0 1102.42 1064.58 32.36 o 15 5 0 12069.95 12024.97 162.39 o 17 5 0 733.71 690.31 34.69 o 19 5 0 42.96 46.87 39.43 o 21 5 0 9536.34 8982.41 226.91 o 23 5 0 4979.01 4793.47 156.14 o 25 5 0 887.84 814.20 74.01 o 27 5 0 1056.07 890.54 81.01 o 29 5 0 806.56 729.58 129.88 o 0 6 0 259.68 282.83 24.15 o 2 6 0 8919.43 8781.00 120.95 o 4 6 0 20019.98 19580.24 273.07 o 6 6 0 651.41 540.75 27.08 o 8 6 0 48578.88 52323.40 689.40 o 10 6 0 976.14 824.86 33.36 o 12 6 0 1903.86 1780.85 48.88 o 14 6 0 6222.33 6089.10 95.41 o 16 6 0 6035.00 5744.32 108.02 o 18 6 0 5765.32 5909.52 175.68 o 20 6 0 4971.10 4847.59 152.55 o 22 6 0 93.90 62.78 47.78 o 24 6 0 912.07 878.95 86.77 o 26 6 0 519.72 509.91 71.37 o 28 6 0 2257.27 2362.89 122.85 o 1 7 0 1418.52 1602.31 41.99 o 3 7 0 19068.76 19428.19 275.03 o 5 7 0 7178.33 7533.45 124.76 o 7 7 0 27223.53 27867.49 438.11 o 9 7 0 9612.11 9481.82 151.01 o 11 7 0 655.26 613.05 52.16 o 13 7 0 1087.28 1190.44 55.69 o 15 7 0 4976.88 4509.33 113.45 o 17 7 0 116.24 42.49 131.30 o 19 7 0 10331.72 9815.16 247.13 o 21 7 0 270.35 260.32 56.29 o 23 7 0 107.33 169.94 55.84 o 25 7 0 1895.85 1917.14 181.09 o 27 7 0 249.10 287.81 68.55 o 0 8 0 18302.39 19015.27 313.18 o 2 8 0 5816.68 5646.81 228.17 o 4 8 0 1994.89 1974.18 66.48 o 6 8 0 3838.71 3844.50 82.25 o 8 8 0 1083.89 982.47 67.14 o 10 8 0 5083.66 4839.69 168.65 o 12 8 0 3656.06 3651.55 98.51 o 14 8 0 840.08 788.51 76.15 o 16 8 0 4090.90 3923.23 135.99 o 18 8 0 136.21 182.53 53.18 o 20 8 0 832.24 887.87 77.02 o 22 8 0 3453.58 3842.55 279.10 o 24 8 0 15.04 68.36 58.81 o 26 8 0 569.86 552.12 81.18 o 1 9 0 2768.60 2525.53 66.33 o 3 9 0 2988.59 2770.85 128.29 o 5 9 0 64.14 60.21 27.24 o 7 9 0 1536.69 1507.64 65.39 o 9 9 0 10912.01 10996.95 211.36 o 11 9 0 4646.39 4240.03 111.05 o 13 9 0 2428.84 2436.96 85.90 o 15 9 0 179.79 254.33 55.51 o 17 9 0 1818.01 2025.79 105.10 o 19 9 0 160.04 150.40 56.33 o 21 9 0 2059.17 1995.10 110.53 o 23 9 0 1105.41 1048.82 89.79 o 0 10 0 3264.30 2927.55 159.61 o 2 10 0 853.05 874.22 74.85 o 4 10 0 3193.95 2975.59 77.53 o 6 10 0 825.73 928.92 56.74 o 8 10 0 5044.15 5099.54 126.26 o 10 10 0 113.31 107.42 39.57 o 12 10 0 1709.54 1839.89 97.59 o 14 10 0 492.55 484.25 64.97 o 16 10 0 44.08 0.00 50.19 o 18 10 0 749.01 776.61 141.97 o 20 10 0 1167.88 1178.29 93.24 o 1 11 0 3184.82 3203.86 127.65 o 3 11 0 152.54 182.22 41.26 o 5 11 0 4.66 49.80 38.83 o 7 11 0 3143.57 2981.30 96.98 o 9 11 0 1276.75 1439.90 83.56 o 11 11 0 1615.64 1898.33 127.17 o 13 11 0 203.30 243.21 62.55 o 15 11 0 76.86 26.06 57.23 o 17 11 0 31.72 53.88 57.41 o 0 12 0 164.64 167.29 82.22 o 2 12 0 896.29 649.14 72.29 o 4 12 0 424.33 357.51 76.39 o 6 12 0 565.20 581.19 60.43 o 8 12 0 528.74 587.26 59.91 o 10 12 0 222.63 220.98 61.13 o 12 12 0 2.51 86.43 59.12 o 14 12 0 794.98 903.77 88.62 o 1 13 0 463.12 440.24 70.90 o 3 13 0 1924.63 2147.32 119.53 o 5 13 0 366.24 374.69 96.30 o 7 13 0 1376.11 1478.57 152.78 o -31 1 1 4646.72 4868.44 238.98 o -29 1 1 4700.25 4928.90 162.60 o -27 1 1 2252.05 2306.37 72.67 o -25 1 1 401.82 389.01 36.65 o -23 1 1 13024.07 12114.67 242.17 o -21 1 1 18472.90 18420.63 626.21 o -19 1 1 19434.98 19554.53 278.82 o -17 1 1 13213.21 12837.16 190.35 o -15 1 1 1740.13 1693.56 47.69 o -13 1 1 25.18 71.84 15.01 o -11 1 1 6456.99 6276.37 96.63 o -9 1 1 55460.46 58034.09 748.19 o -7 1 1 63541.04 66994.93 859.31 o -5 1 1 7168.92 7789.92 96.46 o -3 1 1 44343.74 47783.81 713.77 o -1 1 1 10554.56 10025.90 118.89 o 1 1 1 54551.24 53123.70 795.88 o 3 1 1 25428.57 27896.91 361.94 o 5 1 1 188.05 155.84 11.66 o 7 1 1 7345.02 7448.72 106.76 o 9 1 1 224.22 176.88 25.25 o 11 1 1 95549.13 105323.18 1351.33 o 13 1 1 43790.62 47101.09 618.26 o 15 1 1 1592.85 1422.18 44.97 o 17 1 1 4978.84 4751.50 88.91 o 19 1 1 19826.51 19873.92 284.78 o 21 1 1 5228.95 4971.76 99.05 o 23 1 1 3931.23 4107.09 107.73 o 25 1 1 3182.65 3119.00 122.61 o 27 1 1 624.95 589.31 68.73 o 29 1 1 2429.33 2519.82 188.91 o 31 1 1 1725.37 1628.22 155.05 o -32 2 1 456.32 383.80 105.27 o -30 2 1 189.86 191.09 61.73 o -28 2 1 0.90 75.38 116.08 o -26 2 1 96.20 98.78 36.70 o -24 2 1 546.75 488.11 46.44 o -22 2 1 409.26 352.25 31.08 o -20 2 1 6632.50 6435.86 190.58 o -18 2 1 856.58 934.57 50.71 o -16 2 1 4002.09 4017.02 76.18 o -14 2 1 302.67 489.61 26.85 o -12 2 1 7394.27 7980.26 120.52 o -10 2 1 23.37 25.94 11.09 o -8 2 1 20581.20 21779.51 256.43 o -6 2 1 5310.51 6140.33 71.04 o -4 2 1 6635.31 6850.05 95.94 o -2 2 1 12335.31 12902.73 153.11 o 0 2 1 3608.59 3908.70 57.88 o 2 2 1 1758.82 1594.26 29.51 o 4 2 1 12.92 17.73 9.12 o 6 2 1 810.00 681.57 20.31 o 8 2 1 3564.80 3345.03 57.31 o 10 2 1 21674.19 25459.37 340.33 o 12 2 1 3421.31 3607.32 66.37 o 14 2 1 1768.89 1724.26 62.42 o 16 2 1 232.22 240.95 23.37 o 18 2 1 3474.55 3401.32 73.54 o 20 2 1 3058.55 2681.17 81.04 o 22 2 1 412.76 410.66 42.49 o 24 2 1 1212.65 1146.97 60.53 o 26 2 1 208.03 191.42 57.23 o 28 2 1 206.00 188.34 89.33 o 30 2 1 41.71 3.13 91.89 o -31 3 1 1713.60 1687.55 104.84 o -29 3 1 4534.90 4844.89 435.29 o -27 3 1 8347.08 8234.89 222.92 o -25 3 1 35.17 73.39 44.36 o -23 3 1 12740.07 12741.79 236.56 o -21 3 1 82.12 136.77 48.07 o -19 3 1 14882.62 14826.87 220.17 o -17 3 1 39085.48 41256.62 551.26 o -15 3 1 285.20 204.70 20.03 o -13 3 1 13991.39 14778.02 209.20 o -11 3 1 25596.55 27284.85 322.78 o -9 3 1 306.43 275.26 12.42 o -7 3 1 32310.77 32777.74 383.75 o -5 3 1 14387.84 14842.19 164.51 o -3 3 1 40638.01 41817.98 439.53 o -1 3 1 43751.66 46865.51 539.03 o 1 3 1 19898.60 20117.39 267.65 o 3 3 1 35404.66 36585.30 477.17 o 5 3 1 8285.82 8467.98 122.02 o 7 3 1 18529.90 19860.20 217.02 o 9 3 1 38249.75 40366.23 529.58 o 11 3 1 41002.08 42788.20 562.68 o 13 3 1 8624.41 8663.42 203.68 o 15 3 1 2944.13 2888.52 62.60 o 17 3 1 2254.36 2160.06 56.84 o 19 3 1 19036.01 19389.75 324.63 o 21 3 1 7803.76 7926.27 161.39 o 23 3 1 332.49 521.08 47.61 o 25 3 1 2899.79 2668.91 91.65 o 27 3 1 101.09 126.89 93.03 o 29 3 1 1204.72 1175.00 136.28 o -30 4 1 430.00 503.41 74.85 o -28 4 1 2778.49 2938.59 126.15 o -26 4 1 2066.89 2077.96 166.58 o -24 4 1 688.77 731.90 185.64 o -22 4 1 150.81 154.05 34.18 o -20 4 1 91.00 159.92 32.04 o -18 4 1 1142.27 1079.29 41.55 o -16 4 1 5943.79 5728.10 250.90 o -14 4 1 239.11 233.46 16.53 o -12 4 1 1129.29 929.91 25.83 o -10 4 1 1465.95 1636.77 40.08 o -8 4 1 2240.25 2141.52 36.89 o -6 4 1 4703.13 4467.65 60.47 o -4 4 1 30.37 40.92 10.12 o -2 4 1 15925.97 16215.79 179.15 o 0 4 1 38180.35 41480.86 541.52 o 2 4 1 3885.50 4126.96 68.74 o 4 4 1 1366.44 1718.03 54.84 o 6 4 1 39961.68 43378.39 568.05 o 8 4 1 6613.32 6763.94 93.68 o 10 4 1 21459.05 22732.64 251.07 o 12 4 1 1214.52 1371.10 40.96 o 14 4 1 11.59 48.91 18.44 o 16 4 1 4599.99 4699.90 175.34 o 18 4 1 638.83 620.97 48.04 o 20 4 1 12057.87 12001.52 416.43 o 22 4 1 37.34 28.08 32.90 o 24 4 1 23.49 0.00 44.73 o 26 4 1 852.76 894.34 76.60 o 28 4 1 188.28 251.22 99.01 o 30 4 1 273.95 310.96 112.09 o -31 5 1 4269.12 4129.47 160.17 o -29 5 1 2108.89 2261.04 116.09 o -27 5 1 20.89 0.00 49.69 o -25 5 1 2183.78 1966.02 102.67 o -23 5 1 158.15 171.35 75.68 o -21 5 1 11462.74 11038.37 263.13 o -19 5 1 10518.23 10519.02 200.37 o -17 5 1 4999.44 4599.46 107.60 o -15 5 1 135.98 104.97 23.74 o -13 5 1 136.30 181.83 18.02 o -11 5 1 7869.42 7560.68 95.43 o -9 5 1 63240.25 64019.27 746.98 o -7 5 1 3200.47 2789.44 50.23 o -5 5 1 1207.94 1048.60 30.03 o -3 5 1 1877.61 1910.88 34.92 o -1 5 1 447.68 529.90 42.52 o 1 5 1 65788.29 69535.90 901.52 o 3 5 1 84549.01 93697.68 1207.77 o 5 5 1 6047.05 6672.99 106.02 o 7 5 1 9823.87 10119.38 151.02 o 9 5 1 704.70 793.06 32.19 o 11 5 1 14499.28 14666.90 170.69 o 13 5 1 29391.68 29963.48 358.91 o 15 5 1 73.20 116.26 31.65 o 17 5 1 5782.74 5542.05 121.19 o 19 5 1 785.73 708.74 61.42 o 21 5 1 455.67 462.88 57.41 o 23 5 1 10447.93 10219.17 330.17 o 25 5 1 1610.66 1565.12 199.58 o 27 5 1 2107.04 2014.42 111.65 o 29 5 1 722.87 719.23 136.85 o -30 6 1 618.52 544.71 103.28 o -28 6 1 6.81 0.00 89.62 o -26 6 1 19.49 65.81 73.83 o -24 6 1 3507.14 3375.92 154.06 o -22 6 1 374.91 423.26 101.99 o -20 6 1 9504.46 9797.66 166.60 o -18 6 1 690.27 636.60 38.76 o -16 6 1 827.98 876.80 46.43 o -14 6 1 384.17 386.45 30.65 o -12 6 1 1447.40 1472.43 40.36 o -10 6 1 35795.13 37155.09 497.97 o -8 6 1 16991.99 17229.14 218.79 o -6 6 1 12734.16 14192.92 183.77 o -4 6 1 1122.88 1230.22 34.78 o -2 6 1 345.19 260.81 22.20 o 0 6 1 18909.76 19880.98 276.03 o 2 6 1 27088.33 27112.98 368.17 o 4 6 1 133.10 133.68 23.86 o 6 6 1 7090.25 7050.20 115.20 o 8 6 1 897.17 932.31 35.44 o 10 6 1 370.88 370.22 27.55 o 12 6 1 14940.47 15444.99 199.60 o 14 6 1 894.57 1008.40 40.63 o 16 6 1 440.53 508.17 40.10 o 18 6 1 280.04 353.16 73.97 o 20 6 1 65.74 48.34 45.47 o 22 6 1 2561.20 2462.76 114.71 o 24 6 1 4271.71 4754.11 164.66 o 26 6 1 559.06 715.49 80.57 o 28 6 1 685.03 612.00 79.27 o -27 7 1 2247.00 2391.28 146.95 o -25 7 1 1.15 23.89 55.13 o -23 7 1 9359.53 8913.56 335.29 o -21 7 1 268.17 298.78 77.53 o -19 7 1 221.06 240.29 34.83 o -17 7 1 17438.03 17138.25 260.43 o -15 7 1 283.28 269.19 36.66 o -13 7 1 8671.21 8461.52 168.35 o -11 7 1 12471.60 12492.36 225.40 o -9 7 1 3289.25 3227.37 78.27 o -7 7 1 1081.22 1013.90 35.13 o -5 7 1 32496.78 34053.78 411.79 o -3 7 1 9635.87 9980.81 156.51 o -1 7 1 18839.56 18558.57 263.23 o 1 7 1 3875.42 3963.32 78.11 o 3 7 1 382.32 336.84 26.50 o 5 7 1 23834.41 24568.46 341.09 o 7 7 1 1509.08 1462.10 51.54 o 9 7 1 28125.02 29084.64 457.80 o 11 7 1 10124.61 10017.27 188.45 o 13 7 1 3489.49 3304.67 75.09 o 15 7 1 285.96 309.24 50.84 o 17 7 1 2609.56 2713.57 111.76 o 19 7 1 10088.59 9974.88 252.65 o 21 7 1 9672.52 10112.16 259.59 o 23 7 1 70.34 119.54 55.28 o 25 7 1 83.60 28.51 56.73 o -26 8 1 1022.69 1006.05 91.76 o -24 8 1 2380.68 2543.25 123.84 o -22 8 1 324.59 510.12 70.81 o -20 8 1 1442.74 1333.60 86.60 o -18 8 1 7549.93 7428.34 164.12 o -16 8 1 7501.36 7738.68 165.95 o -14 8 1 3956.61 3920.72 105.21 o -12 8 1 16394.79 16404.55 289.22 o -10 8 1 189.24 174.17 34.38 o -8 8 1 43.72 25.67 23.64 o -6 8 1 33097.63 34032.52 416.38 o -4 8 1 98.88 112.31 32.93 o -2 8 1 7614.57 6982.61 121.54 o 0 8 1 5117.46 4955.82 94.07 o 2 8 1 26.92 75.02 23.96 o 4 8 1 9745.30 10262.29 164.06 o 6 8 1 20791.52 21411.38 305.98 o 8 8 1 5901.92 5893.02 109.49 o 10 8 1 12117.55 12125.24 223.94 o 12 8 1 953.24 981.60 68.50 o 14 8 1 3420.71 3439.46 124.93 o 16 8 1 9268.99 9278.14 236.68 o 18 8 1 60.40 105.87 102.99 o 20 8 1 9166.07 8986.00 242.48 o 22 8 1 874.86 841.84 79.99 o 24 8 1 111.48 130.23 60.51 o -25 9 1 518.85 482.25 75.55 o -23 9 1 537.63 521.48 80.66 o -21 9 1 4214.90 4086.67 150.17 o -19 9 1 4547.29 4883.08 164.36 o -17 9 1 204.59 160.18 53.60 o -15 9 1 417.93 363.27 45.82 o -13 9 1 7014.68 6822.22 158.55 o -11 9 1 330.97 370.92 43.30 o -9 9 1 9900.34 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