#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207744.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_2207744_Fobs loop_ _publ_author_name 'Wei, Wenying' 'Dong, Yang' 'Han, Jinyu' 'Chang, Heying' _publ_section_title ; catena-Poly[piperazinium [diaquacobalt(II)-\m-benzene-1,3,5-tricaboxylato-tetraaquacobalt(II)-\m-benzene-1,3,5-tricaboxylato] dihydrate] ; _journal_coeditor_code CI6711 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m26 _journal_page_last m27 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.753 _cell_angle_beta 102.521 _cell_angle_gamma 91.351 _cell_length_a 7.1443 _cell_length_b 10.5308 _cell_length_c 10.5385 _exptl_crystal_F_000 394.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ci6711Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51103B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.72 _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 6385.06 7581.46 105.89 o 2 0 0 606.41 666.49 10.85 o 3 0 0 26.17 20.65 3.32 o 4 0 0 1540.86 1709.13 21.76 o 5 0 0 836.80 938.73 14.36 o 6 0 0 811.79 795.37 24.56 o 7 0 0 128.22 105.82 13.28 o 8 0 0 398.47 407.71 23.85 o -8 1 0 64.91 42.22 14.60 o -7 1 0 290.42 274.30 16.86 o -6 1 0 188.07 176.73 12.31 o -5 1 0 121.80 132.17 6.58 o -4 1 0 24.47 29.11 3.98 o -3 1 0 3282.14 3665.58 52.77 o -2 1 0 7816.48 8636.33 166.35 o -1 1 0 590.74 554.02 11.60 o 0 1 0 1131.54 1109.22 22.40 o 1 1 0 138.57 113.43 3.39 o 2 1 0 214.97 260.06 6.73 o 3 1 0 390.49 451.45 7.45 o 4 1 0 225.66 255.52 6.61 o 5 1 0 103.62 125.04 6.95 o 6 1 0 67.20 65.79 10.57 o 7 1 0 0.27 0.68 11.25 o 8 1 0 91.41 89.48 16.60 o -8 2 0 29.08 28.91 14.12 o -7 2 0 138.36 145.43 13.96 o -6 2 0 601.25 586.22 22.50 o -5 2 0 846.98 893.59 28.64 o -4 2 0 1912.99 2066.18 31.83 o -3 2 0 2841.84 2957.76 43.29 o -2 2 0 12.97 8.19 2.42 o -1 2 0 3935.37 3606.61 70.53 o 0 2 0 3228.53 2856.78 56.70 o 1 2 0 1642.31 1671.98 28.98 o 2 2 0 3224.57 3781.39 53.14 o 3 2 0 1487.94 1658.85 25.88 o 4 2 0 492.50 573.08 12.88 o 5 2 0 161.81 195.83 9.73 o 6 2 0 54.76 53.07 12.89 o 7 2 0 241.55 248.90 17.86 o -8 3 0 4.01 1.00 13.41 o -7 3 0 1.26 -5.64 13.83 o -6 3 0 9.99 6.99 10.99 o -5 3 0 2.03 12.76 9.09 o -4 3 0 515.90 503.89 15.46 o -3 3 0 771.99 825.35 19.24 o -2 3 0 6.25 3.67 3.06 o -1 3 0 5586.06 5085.25 99.79 o 0 3 0 848.88 693.10 17.34 o 1 3 0 478.73 517.32 10.14 o 2 3 0 592.27 689.55 15.47 o 3 3 0 708.84 859.25 29.14 o 4 3 0 110.59 113.03 6.84 o 5 3 0 96.03 101.43 13.60 o 6 3 0 39.33 39.86 7.89 o 7 3 0 559.39 489.81 24.59 o -7 4 0 504.66 481.62 26.50 o -6 4 0 130.71 156.65 14.47 o -5 4 0 57.17 50.25 10.70 o -4 4 0 123.75 119.94 6.09 o -3 4 0 1145.15 1125.69 25.79 o -2 4 0 1430.69 1166.63 26.14 o -1 4 0 167.17 181.95 8.74 o 0 4 0 430.62 368.29 12.86 o 1 4 0 3732.02 3501.05 72.23 o 2 4 0 2432.81 2341.21 35.31 o 3 4 0 717.76 769.67 15.80 o 4 4 0 597.28 640.86 15.42 o 5 4 0 102.61 100.59 8.75 o 6 4 0 12.28 2.69 8.22 o 7 4 0 213.33 191.33 18.95 o -7 5 0 16.36 20.60 15.21 o -6 5 0 24.45 30.17 12.57 o -5 5 0 84.11 91.83 12.25 o -4 5 0 130.97 132.58 7.16 o -3 5 0 59.16 68.56 6.87 o -2 5 0 49.67 64.14 6.96 o -1 5 0 22.74 30.59 6.35 o 0 5 0 39.04 39.97 6.74 o 1 5 0 14.93 25.11 6.96 o 2 5 0 204.66 185.72 11.60 o 3 5 0 29.01 36.71 8.96 o 4 5 0 941.00 954.10 31.35 o 5 5 0 581.14 586.14 16.56 o 6 5 0 131.18 143.70 12.26 o 7 5 0 28.06 17.60 15.96 o -7 6 0 79.76 87.83 18.15 o -6 6 0 475.10 468.50 23.92 o -5 6 0 149.84 140.73 13.96 o -4 6 0 363.49 365.29 12.14 o -3 6 0 392.52 375.96 15.57 o -2 6 0 2575.80 2532.10 54.86 o -1 6 0 1794.06 1789.27 41.58 o 0 6 0 3578.07 3230.88 69.20 o 1 6 0 373.82 343.73 16.86 o 2 6 0 759.99 710.47 23.85 o 3 6 0 490.47 495.66 14.06 o 4 6 0 3194.94 3047.33 47.92 o 5 6 0 323.16 295.65 16.71 o 6 6 0 281.54 265.78 13.90 o -7 7 0 0.03 3.84 17.47 o -6 7 0 5.28 15.05 14.38 o -5 7 0 19.92 -0.16 11.54 o -4 7 0 291.85 314.46 12.31 o -3 7 0 975.80 963.84 20.07 o -2 7 0 260.34 310.14 16.70 o -1 7 0 7.09 1.68 9.54 o 0 7 0 239.23 254.32 14.83 o 1 7 0 17.73 16.76 10.35 o 2 7 0 412.87 412.16 20.24 o 3 7 0 88.83 67.24 12.51 o 4 7 0 3.03 4.18 7.84 o 5 7 0 111.95 120.98 19.76 o 6 7 0 28.14 27.68 11.49 o -6 8 0 335.36 324.42 21.82 o -5 8 0 741.02 723.59 29.46 o -4 8 0 98.92 93.53 9.23 o -3 8 0 320.56 318.43 13.42 o -2 8 0 1219.11 1284.69 25.15 o -1 8 0 633.01 655.02 29.94 o 0 8 0 190.97 198.31 9.89 o 1 8 0 906.53 910.32 30.23 o 2 8 0 544.43 555.72 23.98 o 3 8 0 1223.01 1131.82 35.17 o 4 8 0 50.92 66.24 14.34 o 5 8 0 33.52 25.27 14.89 o -5 9 0 0.10 -2.32 13.38 o -4 9 0 42.12 51.44 13.38 o -3 9 0 40.03 36.89 10.40 o -2 9 0 12.82 11.62 8.36 o -1 9 0 15.53 13.63 8.09 o 0 9 0 72.21 91.64 10.88 o 1 9 0 152.15 159.16 16.79 o 2 9 0 82.73 84.10 14.79 o 3 9 0 190.91 181.73 18.53 o 4 9 0 60.29 38.81 15.83 o -5 10 0 63.97 72.01 17.89 o -4 10 0 29.91 33.72 14.70 o -3 10 0 232.07 240.18 13.70 o -2 10 0 254.29 310.79 14.51 o -1 10 0 29.54 36.40 10.14 o 0 10 0 156.61 155.14 18.53 o 1 10 0 60.64 61.98 16.34 o 2 10 0 325.89 355.40 23.43 o 3 10 0 16.50 26.43 16.18 o -3 11 0 24.09 15.00 12.45 o -2 11 0 8.23 9.25 11.47 o -1 11 0 42.53 58.44 18.47 o 0 11 0 41.15 36.39 18.15 o 1 11 0 80.77 99.82 19.57 o 1 -12 1 59.82 58.92 20.15 o -2 -11 1 249.09 248.09 22.18 o -1 -11 1 337.15 336.70 23.79 o 0 -11 1 136.85 153.40 19.79 o 1 -11 1 115.48 165.17 22.63 o 2 -11 1 281.24 363.35 16.00 o 3 -11 1 282.66 338.54 22.27 o 4 -11 1 204.15 174.99 19.37 o -4 -10 1 9.09 18.89 16.12 o -3 -10 1 7.86 13.86 14.79 o -2 -10 1 0.04 5.00 14.60 o -1 -10 1 37.77 47.06 15.08 o 0 -10 1 29.04 15.34 14.18 o 1 -10 1 115.53 131.76 10.96 o 2 -10 1 31.65 25.87 9.79 o 3 -10 1 46.39 44.42 13.60 o 4 -10 1 28.32 17.53 13.83 o 5 -10 1 1.75 -4.58 15.37 o -5 -9 1 23.52 26.72 15.96 o -4 -9 1 237.16 256.15 19.37 o -3 -9 1 599.61 645.81 26.88 o -2 -9 1 1478.25 1509.01 42.19 o -1 -9 1 145.58 160.33 15.63 o 0 -9 1 91.26 91.67 13.73 o 1 -9 1 285.31 320.14 16.74 o 2 -9 1 110.38 118.67 9.64 o 3 -9 1 242.03 256.42 12.01 o 4 -9 1 86.19 79.52 13.86 o 5 -9 1 176.71 181.53 17.70 o 6 -9 1 161.94 126.67 19.44 o -5 -8 1 7.04 17.99 13.83 o -4 -8 1 21.39 11.70 12.02 o -3 -8 1 94.65 91.03 12.86 o -2 -8 1 106.41 104.89 12.18 o -1 -8 1 5.18 19.31 10.70 o 0 -8 1 15.30 13.75 6.77 o 1 -8 1 157.26 159.19 9.11 o 2 -8 1 244.90 251.14 10.32 o 3 -8 1 0.01 11.23 7.10 o 4 -8 1 112.14 104.95 12.93 o 5 -8 1 48.34 36.97 14.12 o 6 -8 1 25.08 13.28 15.50 o -6 -7 1 170.90 168.32 12.48 o -5 -7 1 727.54 692.91 19.41 o -4 -7 1 385.53 352.11 19.73 o -3 -7 1 821.17 746.90 25.92 o -2 -7 1 221.16 198.49 13.12 o -1 -7 1 1020.85 1031.19 34.10 o 0 -7 1 1902.45 1904.30 31.87 o 1 -7 1 626.32 548.21 13.83 o 2 -7 1 115.78 118.67 21.56 o 3 -7 1 449.53 454.98 13.11 o 4 -7 1 203.69 175.73 13.73 o 5 -7 1 357.98 361.84 20.95 o 6 -7 1 271.33 298.93 21.02 o 7 -7 1 455.33 451.61 26.98 o -6 -6 1 2.58 4.41 8.95 o -5 -6 1 211.74 180.49 10.51 o -4 -6 1 8.59 8.94 6.60 o -3 -6 1 2.54 1.39 8.67 o -2 -6 1 61.26 42.29 9.38 o -1 -6 1 93.43 82.01 5.72 o 0 -6 1 445.70 451.36 11.45 o 1 -6 1 768.59 731.04 19.21 o 2 -6 1 649.81 653.25 15.31 o 3 -6 1 36.55 42.00 5.82 o 4 -6 1 46.32 48.96 9.93 o 5 -6 1 6.14 -5.48 10.83 o 6 -6 1 27.62 12.67 13.86 o 7 -6 1 15.71 19.44 17.37 o -7 -5 1 6.12 0.42 10.08 o -6 -5 1 1801.62 1835.96 33.48 o -5 -5 1 989.29 974.26 20.90 o -4 -5 1 913.02 927.05 34.02 o -3 -5 1 3.20 5.66 8.07 o -2 -5 1 3146.25 3051.98 45.57 o -1 -5 1 3665.19 3805.88 55.94 o 0 -5 1 4881.32 4944.50 71.65 o 1 -5 1 617.75 483.60 16.44 o 2 -5 1 912.74 821.12 15.41 o 3 -5 1 1126.70 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17.54 4.45 o 3 4 1 242.98 292.65 12.59 o 4 4 1 30.26 39.73 6.78 o 5 4 1 260.57 277.59 32.44 o 6 4 1 0.09 -0.22 8.22 o 7 4 1 0.11 -8.86 15.28 o -7 5 1 203.53 202.13 19.69 o -6 5 1 157.48 164.03 16.02 o -5 5 1 48.42 54.76 9.41 o -4 5 1 182.53 186.56 10.48 o -3 5 1 150.57 149.17 8.86 o -2 5 1 1040.72 957.41 24.37 o -1 5 1 1430.62 1432.77 33.75 o 0 5 1 2808.68 2552.18 55.38 o 1 5 1 1416.57 1298.53 32.75 o 2 5 1 385.84 368.19 11.30 o 3 5 1 3.43 0.94 5.92 o 4 5 1 16.21 14.55 10.41 o 5 5 1 986.30 972.09 39.60 o 6 5 1 973.93 876.18 21.96 o -7 6 1 27.57 27.37 16.41 o -6 6 1 33.59 16.31 13.34 o -5 6 1 6.02 6.00 9.12 o -4 6 1 261.64 279.14 14.92 o -3 6 1 204.60 201.49 11.86 o -2 6 1 180.39 177.92 11.67 o -1 6 1 298.08 288.35 14.79 o 0 6 1 445.89 446.42 18.40 o 1 6 1 152.06 141.66 11.28 o 2 6 1 522.21 503.28 21.18 o 3 6 1 972.67 907.03 19.86 o 4 6 1 91.83 88.59 8.97 o 5 6 1 74.21 74.94 10.28 o 6 6 1 81.74 79.98 11.75 o -7 7 1 19.02 32.59 18.57 o -6 7 1 314.23 324.23 21.14 o -5 7 1 195.02 196.94 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