#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203022.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_2203022_Fobs loop_ _publ_author_name 'Yang, Shi-Yao' 'Long, La-Sheng' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; catena-[\m~6~-1,2,4,5-Benzenetetracarboxylato-tetraaqua-dinickel(II)] dihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m849 _journal_page_last m850 _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 90.083 _cell_angle_beta 109.830 _cell_angle_gamma 93.366 _cell_length_a 6.9104 _cell_length_b 7.3892 _cell_length_c 8.2234 _exptl_crystal_F_000 242.00 _reflns_d_resolution_high 0.7115 _[local]_cod_data_source_file ya6173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.59 _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 1189.57 1082.24 16.29 o 2 0 0 5518.61 5529.51 49.98 o 3 0 0 1301.99 1362.38 31.52 o 4 0 0 1704.46 1754.21 41.66 o 5 0 0 45.51 54.08 12.72 o 6 0 0 613.11 606.10 33.46 o 7 0 0 17.77 39.96 14.00 o 8 0 0 82.60 76.58 20.22 o 9 0 0 0.03 -24.32 24.32 o -9 1 0 285.46 324.03 38.61 o -8 1 0 7.34 38.09 17.23 o -7 1 0 1275.10 1330.27 53.50 o -6 1 0 160.67 146.55 18.93 o -5 1 0 854.36 832.45 33.75 o -4 1 0 45.16 69.38 11.25 o -3 1 0 6195.35 6044.03 63.34 o -2 1 0 47.91 27.48 9.55 o -1 1 0 2895.88 2727.29 27.42 o 0 1 0 490.86 424.92 7.45 o 1 1 0 882.72 931.60 17.99 o 2 1 0 795.48 833.27 21.74 o 3 1 0 1626.72 1530.08 33.98 o 4 1 0 334.20 313.72 20.63 o 5 1 0 870.39 917.06 35.68 o 6 1 0 93.95 97.91 17.75 o 7 1 0 134.98 124.69 23.38 o 8 1 0 1.93 -2.17 16.70 o 9 1 0 148.69 133.13 27.48 o -9 2 0 26.32 -5.16 19.57 o -8 2 0 342.31 315.06 33.40 o -7 2 0 11.18 7.03 14.77 o -6 2 0 928.54 955.74 40.02 o -5 2 0 12.90 7.97 13.18 o -4 2 0 1517.57 1558.09 39.61 o -3 2 0 147.64 163.83 12.83 o -2 2 0 2316.08 2163.84 34.98 o -1 2 0 562.00 511.41 16.05 o 0 2 0 763.53 706.20 12.47 o 1 2 0 826.37 787.86 19.51 o 2 2 0 564.06 539.42 19.10 o 3 2 0 35.49 27.19 10.37 o 4 2 0 1077.87 1065.95 34.51 o 5 2 0 78.97 65.63 17.11 o 6 2 0 290.12 286.06 27.83 o 7 2 0 29.46 37.15 15.29 o 8 2 0 125.56 150.76 24.14 o -8 3 0 66.83 48.52 19.98 o -7 3 0 66.19 87.77 20.04 o -6 3 0 107.92 115.49 17.58 o -5 3 0 364.20 361.00 24.49 o -4 3 0 441.71 425.34 23.26 o -3 3 0 2136.65 2047.18 41.95 o -2 3 0 620.61 676.65 22.56 o -1 3 0 213.91 187.97 13.01 o 0 3 0 1025.42 1099.21 17.88 o 1 3 0 2977.74 2829.47 41.84 o 2 3 0 127.53 126.97 11.02 o 3 3 0 1233.27 1121.62 33.98 o 4 3 0 93.57 59.94 16.64 o 5 3 0 117.84 140.39 17.05 o 6 3 0 1.90 -14.53 14.53 o 7 3 0 288.38 283.19 29.71 o 8 3 0 0.01 -16.52 17.17 o -8 4 0 186.13 165.88 29.30 o -7 4 0 34.66 56.02 15.59 o -6 4 0 1196.33 1245.60 47.93 o -5 4 0 78.03 89.53 15.06 o -4 4 0 326.16 329.65 22.85 o -3 4 0 9.37 2.81 9.55 o -2 4 0 782.44 725.52 26.37 o -1 4 0 318.45 355.49 18.63 o 0 4 0 1643.36 1569.34 24.61 o 1 4 0 25.93 23.20 8.44 o 2 4 0 385.76 330.88 19.75 o 3 4 0 112.39 103.36 15.12 o 4 4 0 131.29 132.78 18.16 o 5 4 0 1.26 4.39 11.07 o 6 4 0 500.93 545.11 35.22 o 7 4 0 2.76 6.33 16.76 o 8 4 0 13.99 17.52 22.27 o -8 5 0 38.18 85.37 19.63 o -7 5 0 128.69 149.18 22.68 o -6 5 0 44.71 36.86 16.41 o -5 5 0 322.99 317.17 26.19 o -4 5 0 7.40 7.68 12.83 o -3 5 0 714.21 705.48 30.64 o -2 5 0 39.57 46.11 12.48 o -1 5 0 1718.77 1709.26 43.24 o 0 5 0 79.28 99.50 9.15 o 1 5 0 453.11 437.23 22.79 o 2 5 0 11.72 0.00 10.90 o 3 5 0 680.28 678.76 31.52 o 4 5 0 22.60 29.36 15.12 o 5 5 0 224.85 199.10 23.91 o 6 5 0 2.25 17.52 16.17 o 7 5 0 206.27 178.30 30.70 o -7 6 0 0.33 22.44 14.24 o -6 6 0 305.91 288.70 29.18 o -5 6 0 8.74 -1.70 16.35 o -4 6 0 634.07 670.09 34.10 o -3 6 0 153.25 155.28 19.39 o -2 6 0 691.45 689.95 32.34 o -1 6 0 35.53 30.59 10.61 o 0 6 0 507.75 521.17 27.63 o 1 6 0 113.02 125.28 15.35 o 2 6 0 241.36 275.04 21.80 o 3 6 0 1.98 19.80 12.19 o 4 6 0 616.69 626.55 35.27 o 5 6 0 6.24 -13.01 16.88 o 6 6 0 155.98 206.55 28.89 o 7 6 0 6.46 2.52 18.52 o -7 7 0 240.86 292.33 32.34 o -6 7 0 135.04 129.20 25.31 o -5 7 0 363.97 413.85 30.94 o -4 7 0 41.83 55.90 16.88 o -3 7 0 422.23 462.84 30.41 o -2 7 0 1.60 -14.88 14.88 o -1 7 0 136.64 134.94 18.57 o 0 7 0 75.39 97.39 24.02 o 1 7 0 787.51 807.55 36.91 o 2 7 0 39.64 36.33 13.89 o 3 7 0 941.88 916.24 43.77 o 4 7 0 43.41 38.97 20.04 o 5 7 0 217.03 224.77 27.13 o 6 7 0 30.16 55.08 23.32 o -6 8 0 118.19 79.22 27.25 o -5 8 0 12.61 4.28 16.11 o -4 8 0 193.76 187.39 23.38 o -3 8 0 3.96 1.82 16.00 o -2 8 0 241.03 222.60 25.90 o -1 8 0 22.31 21.39 17.17 o 0 8 0 695.28 659.71 26.41 o 1 8 0 4.06 22.03 15.06 o 2 8 0 109.91 98.44 21.09 o 3 8 0 0.12 25.14 15.12 o 4 8 0 185.91 183.28 26.25 o 5 8 0 2.97 -19.98 19.98 o -4 9 0 21.38 17.93 18.46 o -3 9 0 468.42 477.49 35.57 o -2 9 0 65.78 51.91 19.10 o -1 9 0 388.83 383.74 31.17 o 0 9 0 7.46 31.17 11.06 o 1 9 0 471.88 435.83 35.45 o 2 9 0 2.35 10.49 16.88 o 3 9 0 211.15 188.21 27.42 o 4 9 0 8.51 34.04 19.16 o -3 10 0 0.09 -2.46 21.15 o -2 10 0 178.92 148.48 28.77 o -1 10 0 40.14 18.16 23.20 o 0 10 0 94.57 109.73 31.90 o 1 10 0 0.00 18.63 17.46 o -2 -10 1 162.38 156.33 28.13 o -1 -10 1 21.01 16.29 20.63 o 0 -10 1 270.08 288.65 21.77 o 1 -10 1 11.83 18.40 20.57 o 2 -10 1 300.92 302.11 34.34 o -4 -9 1 4.03 4.75 17.87 o -3 -9 1 81.67 92.64 19.45 o -2 -9 1 7.84 -6.21 17.99 o -1 -9 1 370.00 375.12 31.41 o 0 -9 1 18.43 4.70 11.70 o 1 -9 1 129.38 134.24 21.80 o 2 -9 1 0.07 16.29 16.05 o 3 -9 1 257.41 286.00 30.82 o 4 -9 1 8.27 -20.68 20.68 o -5 -8 1 18.43 9.20 18.46 o -4 -8 1 465.68 509.95 35.63 o -3 -8 1 0.19 -5.74 16.47 o -2 -8 1 295.34 350.81 27.42 o -1 -8 1 58.51 76.11 17.34 o 0 -8 1 371.74 380.44 24.87 o 1 -8 1 2.41 -16.99 16.99 o 2 -8 1 305.45 296.02 27.42 o 3 -8 1 2.45 -11.19 17.58 o 4 -8 1 332.12 342.08 30.64 o 5 -8 1 0.80 22.38 16.17 o -6 -7 1 3.09 27.77 17.93 o -5 -7 1 173.01 152.70 27.54 o -4 -7 1 25.76 18.05 15.76 o -3 -7 1 508.58 569.54 33.69 o -2 -7 1 22.55 7.50 15.00 o -1 -7 1 675.27 722.82 35.63 o 0 -7 1 12.26 8.40 8.65 o 1 -7 1 392.29 358.19 27.42 o 2 -7 1 0.52 14.71 12.36 o 3 -7 1 435.28 438.70 29.41 o 4 -7 1 84.71 79.45 16.47 o 5 -7 1 122.09 105.35 22.27 o 6 -7 1 64.67 76.82 22.56 o -7 -6 1 6.58 26.31 17.46 o -6 -6 1 186.59 202.85 28.36 o -5 -6 1 18.86 12.54 18.16 o -4 -6 1 707.02 770.64 39.08 o -3 -6 1 7.38 12.48 13.36 o -2 -6 1 492.75 466.76 26.89 o -1 -6 1 156.77 180.12 18.05 o 0 -6 1 1212.03 1230.82 33.08 o 1 -6 1 97.04 81.39 16.05 o 2 -6 1 651.55 675.95 31.35 o 3 -6 1 61.45 76.35 15.76 o 4 -6 1 371.43 395.75 29.18 o 5 -6 1 40.01 44.12 16.88 o 6 -6 1 351.00 347.41 33.28 o 7 -6 1 1.30 56.90 17.40 o -7 -5 1 375.89 376.12 34.98 o -6 -5 1 53.64 94.86 16.11 o -5 -5 1 469.69 403.31 32.29 o -4 -5 1 40.67 35.16 14.94 o -3 -5 1 778.90 761.44 33.69 o -2 -5 1 59.24 42.31 12.60 o -1 -5 1 834.07 850.97 31.23 o 0 -5 1 32.94 31.23 7.94 o 1 -5 1 2064.13 1935.32 45.06 o 2 -5 1 373.97 360.18 22.15 o 3 -5 1 1459.25 1524.92 44.00 o 4 -5 1 342.96 315.06 23.32 o 5 -5 1 1202.39 1190.64 47.17 o 6 -5 1 54.28 55.90 19.39 o 7 -5 1 173.93 155.98 27.36 o -8 -4 1 160.10 159.79 28.13 o -7 -4 1 0.00 3.98 15.82 o -6 -4 1 867.05 903.94 43.95 o -5 -4 1 123.29 120.76 19.28 o -4 -4 1 1335.58 1367.13 43.24 o -3 -4 1 248.54 252.25 19.34 o -2 -4 1 2413.52 2387.91 47.46 o -1 -4 1 259.12 277.21 16.58 o 0 -4 1 1176.70 1220.50 22.14 o 1 -4 1 79.83 60.29 11.60 o 2 -4 1 378.79 421.76 21.56 o 3 -4 1 1.41 1.99 10.43 o 4 -4 1 29.20 46.29 12.54 o 5 -4 1 593.29 523.84 31.11 o 6 -4 1 172.66 156.21 23.14 o 7 -4 1 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o -8 5 1 0.18 6.97 17.58 o -7 5 1 544.64 515.93 36.80 o -6 5 1 3.30 5.04 14.59 o -5 5 1 521.18 479.30 31.35 o -4 5 1 10.05 12.36 12.36 o -3 5 1 851.68 871.48 32.87 o -2 5 1 363.63 304.75 22.03 o -1 5 1 1698.36 1596.70 41.25 o 0 5 1 3.48 0.32 7.72 o 1 5 1 19.38 23.67 11.37 o 2 5 1 126.36 155.28 17.17 o 3 5 1 277.75 271.06 22.73 o 4 5 1 110.84 91.76 22.44 o 5 5 1 140.31 116.90 23.44 o 6 5 1 0.48 22.68 16.58 o 7 5 1 92.68 79.92 24.08 o -8 6 1 266.09 265.08 32.81 o -7 6 1 6.55 8.67 18.05 o -6 6 1 157.81 123.22 21.91 o -5 6 1 158.82 167.17 21.86 o -4 6 1 493.96 497.06 31.64 o -3 6 1 10.83 29.53 12.48 o -2 6 1 464.29 505.14 26.66 o -1 6 1 40.11 52.44 14.71 o 0 6 1 465.60 474.58 18.70 o 1 6 1 0.82 25.37 10.90 o 2 6 1 354.54 349.63 25.31 o 3 6 1 0.99 8.91 11.48 o 4 6 1 289.32 294.67 29.06 o 5 6 1 8.97 0.00 19.16 o 6 6 1 69.12 104.42 20.51 o -7 7 1 54.97 40.31 20.80 o -6 7 1 0.26 6.27 11.95 o -5 7 1 225.53 239.83 25.84 o -4 7 1 48.53 54.67 15.94 o -3 7 1 407.42 404.60 28.59 o -2 7 1 20.80 4.28 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