#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202372.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_2202372_Fobs loop_ _publ_author_name 'Yang, Shi-Yao' 'Long, La-Sheng' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; Tetraaqua-1,2,4,5-benzenetetracarboxylato(pyrazine)dicobalt(II) dihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m841 _journal_page_last m842 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.114 _cell_angle_beta 102.350 _cell_angle_gamma 116.053 _cell_length_a 7.2342 _cell_length_b 8.0693 _cell_length_c 9.3975 _exptl_crystal_F_000 282.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt6342Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Co in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.30 _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 0 449.93 461.51 10.81 o 2 0 0 22.27 19.56 3.06 o 3 0 0 85.94 85.83 6.42 o 4 0 0 3446.88 3506.61 87.11 o 5 0 0 1078.55 1182.46 28.11 o 6 0 0 54.72 61.08 9.83 o 7 0 0 0.51 0.57 4.81 o 8 0 0 0.78 0.81 5.18 o -8 1 0 382.20 355.79 40.35 o -7 1 0 58.38 50.02 10.11 o -6 1 0 42.99 43.51 9.02 o -5 1 0 147.36 181.61 14.70 o -4 1 0 969.15 986.64 21.27 o -3 1 0 541.37 532.78 13.49 o -2 1 0 30.16 28.05 3.41 o -1 1 0 0.99 2.14 1.47 o 0 1 0 135.77 127.09 4.57 o 1 1 0 3051.55 2794.27 32.75 o 2 1 0 669.42 615.62 13.96 o 3 1 0 182.13 149.19 8.28 o 4 1 0 199.81 218.18 11.58 o 5 1 0 503.60 532.50 19.47 o 6 1 0 34.59 40.98 12.14 o 7 1 0 238.68 435.14 47.39 o -8 2 0 50.71 52.85 10.99 o -7 2 0 341.19 352.65 24.98 o -6 2 0 428.91 423.52 24.20 o -5 2 0 881.27 819.89 144.29 o -4 2 0 7.27 7.03 3.12 o -3 2 0 960.01 1040.25 20.20 o -2 2 0 119.34 106.43 7.16 o -1 2 0 7897.07 7008.56 107.75 o 0 2 0 756.46 755.85 13.55 o 1 2 0 396.87 429.37 11.52 o 2 2 0 0.69 2.31 2.11 o 3 2 0 974.07 758.90 120.87 o 4 2 0 655.85 625.15 24.05 o 5 2 0 66.20 75.46 15.34 o 6 2 0 25.46 27.38 11.11 o -8 3 0 192.79 202.25 19.76 o -7 3 0 5.69 7.73 5.31 o -6 3 0 58.49 56.05 13.37 o -5 3 0 1657.90 1635.19 30.62 o -4 3 0 1606.56 1674.08 46.90 o -3 3 0 160.45 165.70 8.60 o -2 3 0 275.84 261.67 10.91 o -1 3 0 1435.58 1455.35 46.89 o 0 3 0 739.75 786.07 16.40 o 1 3 0 14.06 5.72 2.56 o 2 3 0 78.55 90.79 8.80 o 3 3 0 9.86 6.62 4.23 o 4 3 0 44.17 49.00 8.59 o 5 3 0 16.21 23.80 9.68 o 6 3 0 26.70 39.30 13.61 o -9 4 0 27.31 38.39 14.66 o -8 4 0 285.45 286.92 33.37 o -7 4 0 606.50 591.62 29.45 o -6 4 0 233.59 221.81 12.92 o -5 4 0 46.00 41.15 5.89 o -4 4 0 678.26 721.40 19.56 o -3 4 0 3361.71 3298.01 36.93 o -2 4 0 2135.79 2080.51 113.06 o -1 4 0 3089.57 3212.76 48.60 o 0 4 0 587.50 654.86 17.12 o 1 4 0 564.31 521.99 16.24 o 2 4 0 1092.40 1095.43 96.39 o 3 4 0 832.46 865.55 31.19 o 4 4 0 24.18 25.78 6.98 o 5 4 0 5.59 10.44 8.23 o -9 5 0 20.73 24.60 12.43 o -8 5 0 83.85 85.81 20.00 o -7 5 0 280.16 295.14 33.76 o -6 5 0 683.97 689.42 29.50 o -5 5 0 42.83 46.76 8.58 o -4 5 0 0.42 1.43 2.60 o -3 5 0 446.80 489.50 17.44 o -2 5 0 834.63 733.20 108.36 o -1 5 0 392.24 412.03 14.54 o 0 5 0 35.94 39.33 9.59 o 1 5 0 3.93 3.47 3.57 o 2 5 0 2.72 3.48 3.70 o 3 5 0 117.97 134.09 14.28 o 4 5 0 249.08 280.61 21.03 o -8 6 0 89.60 101.48 22.81 o -7 6 0 15.88 20.42 11.18 o -6 6 0 16.60 19.43 6.43 o -5 6 0 578.93 607.38 31.28 o -4 6 0 420.29 396.36 24.26 o -3 6 0 1.84 1.42 3.20 o -2 6 0 413.04 440.67 17.13 o -1 6 0 0.21 0.87 2.11 o 0 6 0 236.37 236.02 15.83 o 1 6 0 176.01 179.62 15.00 o 2 6 0 64.30 76.89 11.05 o 3 6 0 229.22 251.70 20.56 o 4 6 0 2.29 4.49 6.38 o -8 7 0 552.20 522.14 54.58 o -7 7 0 183.10 187.20 32.72 o -6 7 0 103.20 107.36 14.87 o -5 7 0 363.34 381.12 27.09 o -4 7 0 719.19 733.07 44.52 o -3 7 0 571.07 581.51 30.47 o -2 7 0 74.76 77.08 11.13 o -1 7 0 176.58 179.17 24.58 o 0 7 0 0.75 1.19 3.14 o 1 7 0 55.64 60.17 10.35 o 2 7 0 43.30 61.30 10.99 o 3 7 0 13.17 22.61 7.90 o -8 8 0 1.49 1.09 6.23 o -7 8 0 72.30 74.84 21.82 o -6 8 0 196.60 201.24 21.28 o -5 8 0 300.24 268.54 24.54 o -4 8 0 438.51 393.18 40.22 o -3 8 0 0.01 0.86 3.11 o -2 8 0 0.40 0.77 4.55 o -1 8 0 255.55 264.47 31.95 o 0 8 0 512.34 485.20 41.54 o 1 8 0 39.12 52.87 15.93 o -7 9 0 15.56 24.64 14.10 o -6 9 0 6.94 13.01 7.16 o -5 9 0 121.85 120.60 17.27 o -4 9 0 332.59 380.87 43.31 o -3 9 0 29.96 30.91 12.59 o -2 9 0 33.15 35.58 12.81 o -1 9 0 1.48 4.82 7.63 o 0 9 0 60.18 64.92 18.67 o -6 10 0 23.32 27.53 9.73 o -5 10 0 35.99 35.82 13.85 o -4 10 0 25.49 30.74 14.09 o -3 10 0 0.46 3.29 5.74 o 3 -10 1 11.42 15.59 11.07 o 4 -10 1 3.79 5.50 7.24 o 5 -10 1 125.05 122.48 23.50 o 6 -10 1 33.96 39.47 10.96 o 0 -9 1 22.54 24.06 11.69 o 1 -9 1 147.54 150.48 25.68 o 2 -9 1 116.64 136.76 24.87 o 3 -9 1 140.25 122.06 22.58 o 4 -9 1 24.11 26.04 11.63 o 5 -9 1 30.54 35.93 9.62 o 6 -9 1 131.32 145.01 19.71 o 7 -9 1 237.75 244.12 39.16 o -2 -8 1 101.11 123.65 16.00 o -1 -8 1 250.26 297.51 22.66 o 0 -8 1 216.80 218.70 29.46 o 1 -8 1 1.75 1.37 5.11 o 2 -8 1 153.42 151.15 23.47 o 3 -8 1 422.26 366.74 34.57 o 4 -8 1 620.26 598.91 33.55 o 5 -8 1 70.11 66.67 12.43 o 6 -8 1 63.71 66.04 12.43 o 7 -8 1 0.73 3.69 7.42 o 8 -8 1 143.27 131.11 29.06 o -3 -7 1 0.26 3.05 4.51 o -2 -7 1 33.71 43.53 9.50 o -1 -7 1 0.59 1.79 3.56 o 0 -7 1 587.35 592.03 26.56 o 1 -7 1 112.09 107.99 11.19 o 2 -7 1 147.93 137.71 20.62 o 3 -7 1 14.24 10.79 5.65 o 4 -7 1 592.86 583.02 31.09 o 5 -7 1 574.33 673.78 37.19 o 6 -7 1 537.11 568.47 45.97 o 7 -7 1 73.06 71.21 19.28 o 8 -7 1 85.59 88.73 22.36 o -4 -6 1 11.17 17.43 7.06 o -3 -6 1 84.76 97.67 13.10 o -2 -6 1 210.74 224.70 17.82 o -1 -6 1 153.84 153.07 13.85 o 0 -6 1 4.16 5.13 3.95 o 1 -6 1 181.09 182.83 10.97 o 2 -6 1 131.12 130.47 19.20 o 3 -6 1 409.97 430.83 18.94 o 4 -6 1 504.15 528.20 26.69 o 5 -6 1 361.30 396.46 23.32 o 6 -6 1 23.96 20.12 10.69 o 7 -6 1 158.07 168.95 27.23 o 8 -6 1 282.57 294.95 36.99 o -5 -5 1 270.57 260.34 29.33 o -4 -5 1 33.24 37.96 8.81 o -3 -5 1 317.61 342.65 21.79 o -2 -5 1 125.36 117.16 11.82 o -1 -5 1 1182.28 1201.10 33.44 o 0 -5 1 769.80 757.28 19.44 o 1 -5 1 20.15 18.66 3.89 o 2 -5 1 319.69 354.41 14.76 o 3 -5 1 355.34 347.86 13.77 o 4 -5 1 534.17 533.53 21.53 o 5 -5 1 774.43 786.52 22.62 o 6 -5 1 150.34 141.72 14.11 o 7 -5 1 45.75 51.72 15.28 o 8 -5 1 28.98 23.41 10.80 o -5 -4 1 5.22 5.53 6.53 o -4 -4 1 426.53 480.23 26.23 o -3 -4 1 872.83 968.53 34.28 o -2 -4 1 119.33 126.07 11.75 o -1 -4 1 171.59 153.65 8.62 o 0 -4 1 1236.24 1242.16 22.09 o 1 -4 1 3336.72 3209.56 62.59 o 2 -4 1 2218.53 2315.45 30.71 o 3 -4 1 72.33 79.20 6.81 o 4 -4 1 1053.03 1109.90 24.46 o 5 -4 1 161.15 155.15 10.26 o 6 -4 1 501.35 481.47 25.05 o 7 -4 1 145.02 138.53 15.18 o 8 -4 1 19.12 19.88 6.91 o -6 -3 1 46.64 53.89 14.49 o -5 -3 1 32.29 30.46 7.59 o -4 -3 1 111.40 118.95 12.62 o -3 -3 1 1298.33 1314.10 34.95 o -2 -3 1 578.94 568.85 14.63 o -1 -3 1 283.05 259.06 9.53 o 0 -3 1 221.60 218.20 8.51 o 1 -3 1 1654.36 1633.15 21.95 o 2 -3 1 1403.04 1410.98 22.11 o 3 -3 1 2041.29 2455.16 84.84 o 4 -3 1 169.99 170.22 9.73 o 5 -3 1 27.15 28.61 5.91 o 6 -3 1 52.98 58.66 10.01 o 7 -3 1 842.41 812.92 36.49 o 8 -3 1 184.87 177.30 19.25 o -7 -2 1 85.46 108.09 21.44 o -6 -2 1 81.32 93.92 17.93 o -5 -2 1 102.32 107.69 12.39 o -4 -2 1 295.88 284.80 24.25 o -3 -2 1 4.08 6.02 2.75 o -2 -2 1 175.78 166.60 7.52 o -1 -2 1 254.27 245.25 7.92 o 0 -2 1 3.35 4.49 1.89 o 1 -2 1 1650.51 1777.85 43.73 o 2 -2 1 165.72 168.15 7.51 o 3 -2 1 1.15 4.12 2.35 o 4 -2 1 358.50 366.15 13.41 o 5 -2 1 144.26 134.13 18.01 o 6 -2 1 218.37 240.58 20.43 o 7 -2 1 15.93 19.95 6.95 o 8 -2 1 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1 22.23 24.87 12.00 o -1 9 1 116.32 105.61 21.45 o -6 10 1 0.63 3.40 4.63 o -5 10 1 87.86 84.26 21.46 o -4 10 1 86.90 70.78 18.18 o 2 -10 2 78.79 80.73 20.09 o 3 -10 2 77.94 79.43 19.17 o 4 -10 2 39.67 37.45 13.46 o 5 -10 2 29.21 35.73 13.55 o 6 -10 2 4.76 8.05 9.38 o 0 -9 2 13.22 20.83 11.25 o 1 -9 2 159.88 152.05 25.84 o 2 -9 2 51.95 51.07 15.60 o 3 -9 2 20.34 18.26 9.97 o 4 -9 2 55.31 52.92 15.27 o 5 -9 2 73.46 72.33 12.92 o 6 -9 2 179.53 190.26 33.52 o 7 -9 2 207.87 219.04 36.97 o -2 -8 2 102.23 114.21 15.08 o -1 -8 2 31.12 32.34 8.22 o 0 -8 2 229.55 237.30 19.22 o 1 -8 2 402.13 410.52 24.16 o 2 -8 2 496.81 482.96 40.66 o 3 -8 2 335.02 308.05 32.21 o 4 -8 2 128.86 120.27 15.40 o 5 -8 2 123.74 111.86 14.96 o 7 -8 2 182.41 198.68 31.83 o -3 -7 2 6.76 13.60 6.61 o -2 -7 2 130.97 133.98 14.89 o -1 -7 2 125.51 134.05 14.38 o 0 -7 2 41.49 49.41 8.68 o 1 -7 2 7.65 8.77 4.76 o 2 -7 2 2.66 2.78 3.50 o 3 -7 2 267.90 269.36 14.60 o 4 -7 2 377.19 405.27 26.48 o 5 -7 2 91.58 95.04 19.06 o 6 -7 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183.64 200.08 31.11 o 0 2 9 26.07 26.96 13.09 o 1 2 9 27.54 27.75 13.01 o 2 2 9 36.38 38.93 16.07 o -7 3 9 86.55 85.51 22.40 o -6 3 9 253.16 262.68 25.45 o -5 3 9 444.16 430.90 31.00 o -4 3 9 153.79 153.25 18.15 o -3 3 9 1.66 2.75 4.39 o -2 3 9 271.67 256.49 34.74 o -1 3 9 444.01 444.11 46.20 o 0 3 9 104.76 111.29 24.84 o 1 3 9 92.04 105.08 25.12 o -7 4 9 171.01 162.28 20.68 o -6 4 9 45.66 47.72 11.82 o -5 4 9 1.81 3.90 4.97 o -4 4 9 324.16 295.62 25.65 o -3 4 9 163.03 160.67 18.59 o -2 4 9 3.44 6.22 8.78 o -1 4 9 11.51 16.46 12.23 o 0 4 9 37.45 40.41 16.33 o -6 5 9 153.44 144.37 20.31 o -5 5 9 2.90 8.05 6.67 o -4 5 9 94.35 87.60 15.02 o -3 5 9 55.29 54.74 11.79 o -2 5 9 438.77 405.56 46.85 o -5 6 9 265.59 256.80 36.38 o -4 6 9 5.47 12.01 10.12 o -1 -6 10 153.93 150.24 24.34 o 0 -6 10 41.01 48.57 14.77 o 1 -6 10 186.48 202.70 30.09 o 2 -6 10 98.38 98.06 22.32 o -3 -5 10 128.98 138.49 17.44 o -2 -5 10 175.76 183.52 19.92 o -1 -5 10 287.79 312.17 33.86 o 0 -5 10 42.81 46.99 14.66 o 1 -5 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207.27 24.52 o -5 4 10 133.55 119.77 18.06 o -4 4 10 137.94 136.33 18.38 o -3 4 10 3.96 4.50 8.84 o -2 4 10 117.10 120.29 27.02 o -4 5 10 41.00 43.12 15.11 o -1 -5 11 107.22 119.40 22.94 o 0 -5 11 145.79 161.52 27.52 o -3 -4 11 113.72 124.65 16.70 o -2 -4 11 37.05 35.70 12.59 o -1 -4 11 449.90 486.63 44.01 o 0 -4 11 1.84 3.40 6.24 o 1 -4 11 3.21 6.20 7.97 o -4 -3 11 128.26 145.39 18.00 o -3 -3 11 69.93 89.02 14.45 o -2 -3 11 46.70 55.14 15.21 o -1 -3 11 114.02 121.27 22.68 o 0 -3 11 193.65 195.28 28.42 o 1 -3 11 286.52 310.36 26.79 o 2 -3 11 33.64 44.64 11.74 o -4 -2 11 248.80 252.27 38.41 o -3 -2 11 192.39 197.75 20.49 o -2 -2 11 113.47 131.41 22.25 o -1 -2 11 0.64 3.65 6.22 o 0 -2 11 7.42 13.61 7.18 o 1 -2 11 63.39 70.44 13.51 o 2 -2 11 101.15 105.68 16.65 o -5 -1 11 6.88 12.76 11.15 o -4 -1 11 2.92 6.91 8.13 o -1 -1 11 12.99 21.75 7.70 o 0 -1 11 95.92 109.44 16.46 o 1 -1 11 1.18 4.69 5.32 o -4 0 11 229.54 244.06 33.26 o -2 0 11 4.92 8.23 9.13 o -1 0 11 76.19 91.07 22.69 o 0 0 11 48.31 56.93 18.30 o -5 1 11 0.35 1.61 6.28 o -4 1 11 36.65 38.42 14.18 o -3 1 11 115.12 126.33 25.73 o -2 1 11 279.32 273.94 37.41 o -1 1 11 105.27 113.52 25.35 o 0 1 11 2.34 4.09 8.30 o -5 2 11 220.22 201.10 31.01 o -4 2 11 16.10 20.03 8.32 o -3 2 11 25.64 22.06 12.58 o -2 2 11 7.65 12.94 11.55 o -1 2 11 131.40 140.72 29.18 o -5 3 11 203.14 193.91 22.35 o -4 3 11 119.50 115.88 26.75 o -3 3 11 104.88 97.94 24.44 o -1 -3 12 677.97 728.95 56.43 o -1 -2 12 104.79 101.68 20.81 o -2 0 12 233.97 252.79 37.38 o