#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223138.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_2223138_Fobs loop_ _publ_author_name 'Li, Xiao-Ping' 'Fang, Wei' 'Mei, Ze-Min' 'Jin, Xiang-Jun' 'Qi, Wen-Liang' _publ_section_title ; catena-Poly[[[triaqua(4,5-diazafluorene-9-one)cadmium]-\m-benzene-1,3-dicarboxylato] dihydrate] ; _journal_coeditor_code JH2092 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1069 _journal_page_last m1070 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.268 _cell_angle_beta 92.602 _cell_angle_gamma 102.019 _cell_length_a 6.9383 _cell_length_b 10.8070 _cell_length_c 14.4290 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.8332 _[local]_cod_data_source_file jh2092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.44 _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 2 0 0 460.70 493.44 10.75 o 3 0 0 91.86 113.59 6.73 o 4 0 0 352.29 402.79 13.69 o 5 0 0 1315.80 1351.15 49.92 o 6 0 0 57.35 74.36 16.84 o 7 0 0 491.46 464.64 36.22 o 8 0 0 103.37 95.65 22.60 o -8 1 0 7.40 14.40 13.70 o -7 1 0 518.03 532.19 38.40 o -6 1 0 839.87 801.07 41.80 o -5 1 0 218.17 223.33 21.82 o -4 1 0 437.74 446.29 13.13 o -3 1 0 535.96 530.06 11.87 o -2 1 0 29061.53 30668.14 207.78 o -1 1 0 16484.63 16556.04 186.94 o 0 1 0 6610.00 6453.86 64.93 o 1 1 0 4.70 4.01 2.44 o 2 1 0 949.59 1121.80 25.05 o 3 1 0 467.74 513.76 20.38 o 4 1 0 1529.44 1519.17 29.19 o 5 1 0 2831.37 2897.80 45.49 o 6 1 0 639.78 677.84 41.11 o 7 1 0 99.30 108.39 22.87 o -8 2 0 417.12 401.80 37.00 o -7 2 0 413.78 388.19 33.43 o -6 2 0 221.98 189.90 22.34 o -5 2 0 63.56 40.15 11.61 o -4 2 0 1538.43 1552.56 20.69 o -3 2 0 2425.60 2417.00 24.71 o -2 2 0 23.64 53.29 4.36 o -1 2 0 7987.29 8141.95 50.50 o 0 2 0 2.88 3.62 2.49 o 1 2 0 1.60 9.08 3.58 o 2 2 0 810.06 737.71 22.95 o 3 2 0 4617.75 4751.35 73.05 o 4 2 0 7201.71 7005.55 76.63 o 5 2 0 662.09 702.31 23.41 o 6 2 0 186.41 214.95 26.44 o 7 2 0 14.23 -0.35 10.47 o -8 3 0 195.52 209.19 27.93 o -7 3 0 224.84 259.81 27.84 o -6 3 0 94.12 93.64 17.63 o -5 3 0 54.63 60.04 13.09 o -4 3 0 1122.79 1117.96 38.14 o -3 3 0 5481.21 5712.94 43.15 o -2 3 0 4.39 17.13 7.80 o -1 3 0 3372.16 3679.48 30.49 o 0 3 0 455.11 479.39 12.26 o 1 3 0 3732.50 3754.88 59.00 o 2 3 0 3597.14 3718.58 63.36 o 3 3 0 3459.88 3539.76 66.15 o 4 3 0 2880.51 2925.80 63.18 o 5 3 0 325.02 315.37 24.22 o 6 3 0 15.52 39.45 15.53 o 7 3 0 3.53 21.21 15.01 o -8 4 0 25.78 26.97 15.71 o -7 4 0 3.55 -1.61 10.82 o -6 4 0 67.34 42.48 9.62 o -5 4 0 1206.36 1095.47 31.66 o -4 4 0 1428.56 1444.89 32.55 o -3 4 0 4058.29 4169.89 37.41 o -2 4 0 1804.33 1604.80 20.38 o -1 4 0 5.07 0.60 2.08 o 0 4 0 4.85 10.62 3.49 o 1 4 0 7562.99 7878.22 104.38 o 3 4 0 587.40 521.80 26.09 o 4 4 0 1344.29 1454.56 46.34 o 5 4 0 379.13 354.11 19.61 o 6 4 0 176.52 215.65 28.71 o 7 4 0 199.41 195.31 30.63 o -8 5 0 37.01 51.29 15.53 o -7 5 0 163.42 177.02 24.44 o -6 5 0 534.32 608.31 39.49 o -5 5 0 1269.05 1232.48 34.02 o -4 5 0 1820.74 1894.17 39.07 o -3 5 0 290.20 292.20 10.04 o -2 5 0 969.99 1051.21 17.98 o -1 5 0 302.39 350.73 10.70 o 0 5 0 6948.69 7082.91 98.27 o 1 5 0 3584.44 3387.12 65.89 o 2 5 0 1155.50 1106.96 38.31 o 3 5 0 1151.34 1127.12 41.19 o 4 5 0 200.21 200.64 20.60 o 5 5 0 155.03 141.21 19.20 o 6 5 0 185.86 204.48 29.76 o -8 6 0 40.55 9.69 10.56 o -7 6 0 263.05 274.74 35.96 o -6 6 0 674.57 675.35 30.63 o -5 6 0 705.82 728.46 27.07 o -4 6 0 352.64 343.49 17.62 o -3 6 0 338.12 314.18 11.17 o -2 6 0 804.37 825.61 17.51 o -1 6 0 299.33 242.79 10.33 o 0 6 0 4540.44 4985.59 84.65 o 1 6 0 2832.12 2861.48 64.76 o 2 6 0 1073.25 1093.96 41.28 o 3 6 0 105.32 129.69 17.80 o 4 6 0 296.43 257.37 24.52 o 5 6 0 1671.41 1681.73 60.65 o 6 6 0 882.44 845.44 61.18 o -7 7 0 506.73 518.92 41.89 o -6 7 0 670.27 621.96 28.14 o -5 7 0 214.64 215.23 16.95 o -4 7 0 83.41 88.41 11.36 o -3 7 0 76.62 78.77 13.84 o -2 7 0 587.94 591.47 16.23 o -1 7 0 1213.60 1171.24 23.86 o 0 7 0 3686.86 3507.64 73.83 o 1 7 0 1571.75 1615.76 51.32 o 2 7 0 1579.36 1563.57 53.50 o 3 7 0 236.33 230.57 24.17 o 4 7 0 2256.21 2258.25 71.56 o 5 7 0 993.35 922.73 47.56 o -7 8 0 209.96 209.98 30.63 o -6 8 0 153.69 198.05 20.68 o -5 8 0 62.25 60.12 11.55 o -4 8 0 44.71 39.32 9.59 o -3 8 0 1188.34 1215.03 24.89 o -2 8 0 1541.94 1575.83 32.20 o -1 8 0 1159.15 1210.45 31.14 o 0 8 0 877.15 1036.44 41.02 o 1 8 0 455.88 433.04 28.36 o 2 8 0 751.96 723.92 38.92 o 3 8 0 534.67 500.07 34.21 o 4 8 0 1223.41 1139.77 54.11 o 5 8 0 486.54 574.86 41.02 o -7 9 0 104.51 137.54 28.01 o -6 9 0 91.51 72.78 19.11 o -5 9 0 83.40 93.63 14.21 o -4 9 0 325.15 359.58 21.80 o -3 9 0 1323.37 1293.29 36.05 o -2 9 0 502.57 525.19 18.34 o -1 9 0 431.46 496.39 21.59 o 0 9 0 17.32 7.59 6.46 o 1 9 0 8.34 -2.62 5.32 o 2 9 0 1365.45 1377.76 56.64 o 3 9 0 386.27 434.18 36.31 o 4 9 0 524.15 554.70 40.32 o -6 10 0 22.27 11.87 15.19 o -5 10 0 278.65 237.29 30.55 o -4 10 0 425.24 490.24 25.10 o -3 10 0 840.01 831.00 42.33 o -2 10 0 279.25 290.03 18.18 o -1 10 0 396.24 412.01 28.54 o 0 10 0 134.53 155.34 21.99 o 1 10 0 444.44 436.97 34.65 o 2 10 0 242.80 259.81 29.32 o 3 10 0 264.60 253.96 31.51 o -4 11 0 113.95 114.68 21.47 o -3 11 0 658.72 644.94 40.32 o -2 11 0 152.32 182.93 16.48 o -1 11 0 10.08 12.74 9.43 o 0 11 0 32.35 14.05 11.35 o 1 11 0 676.83 622.25 41.45 o 2 11 0 503.05 395.17 37.61 o -3 12 0 41.62 67.20 19.55 o -2 12 0 11.45 7.42 10.65 o -1 12 0 151.93 186.67 25.83 o 0 12 0 497.96 517.70 38.49 o 1 12 0 668.22 650.35 44.68 o -1 -12 1 125.31 123.40 24.52 o 0 -12 1 292.20 376.84 35.26 o 1 -12 1 95.39 100.36 20.60 o 2 -12 1 617.55 622.95 43.37 o 3 -12 1 482.86 504.00 38.31 o 4 -12 1 186.38 288.17 32.29 o -2 -11 1 35.07 35.52 13.70 o -1 -11 1 269.71 244.62 29.41 o 0 -11 1 774.53 777.33 44.07 o 1 -11 1 525.49 502.25 34.21 o 2 -11 1 736.72 732.52 28.34 o 3 -11 1 306.22 262.86 28.71 o 4 -11 1 29.91 26.71 14.84 o 5 -11 1 202.87 174.63 26.88 o -3 -10 1 9.64 -9.08 9.08 o -2 -10 1 168.20 204.13 26.97 o -1 -10 1 1145.69 1108.70 50.97 o 0 -10 1 1439.52 1437.20 55.42 o 1 -10 1 546.58 574.64 24.80 o 2 -10 1 764.70 764.41 27.31 o 3 -10 1 4.41 6.81 10.82 o 4 -10 1 333.23 364.62 31.24 o 5 -10 1 261.55 241.75 20.20 o 6 -10 1 329.76 390.98 37.53 o -4 -9 1 13.76 2.71 11.43 o -3 -9 1 9.89 15.88 12.65 o -2 -9 1 997.68 905.27 45.91 o -1 -9 1 1511.51 1515.92 56.55 o 0 -9 1 1761.03 1641.94 55.77 o 1 -9 1 199.81 194.06 14.77 o 2 -9 1 76.62 76.82 10.54 o 3 -9 1 317.52 335.16 19.61 o 4 -9 1 559.39 531.04 24.65 o 5 -9 1 509.47 567.70 44.38 o 6 -9 1 371.17 374.37 24.72 o 7 -9 1 72.48 44.86 18.07 o -5 -8 1 28.51 15.19 13.09 o -4 -8 1 495.56 450.06 36.22 o -3 -8 1 50.07 56.81 15.53 o -2 -8 1 717.11 674.88 37.09 o -1 -8 1 4160.07 4209.13 91.37 o 0 -8 1 115.93 103.77 15.53 o 1 -8 1 0.34 -3.72 7.46 o 2 -8 1 31.64 22.44 5.42 o 3 -8 1 1568.49 1574.43 37.85 o 4 -8 1 1775.97 1768.24 42.21 o 5 -8 1 205.90 227.46 23.00 o 6 -8 1 107.45 126.53 15.99 o 7 -8 1 13.48 8.31 9.03 o -5 -7 1 232.16 262.51 28.89 o -4 -7 1 50.99 37.70 12.74 o -3 -7 1 3175.24 3250.80 82.38 o -2 -7 1 1842.22 1813.08 57.25 o -1 -7 1 930.83 1109.49 41.72 o 0 -7 1 57.79 22.43 8.64 o 1 -7 1 14.91 10.22 4.35 o 2 -7 1 1211.45 1210.65 22.90 o 3 -7 1 1574.40 1585.82 26.20 o 4 -7 1 1540.86 1572.03 38.32 o 5 -7 1 16.17 23.19 7.92 o 6 -7 1 13.94 6.84 11.87 o 7 -7 1 3.54 13.51 8.66 o -6 -6 1 48.27 36.48 11.43 o -5 -6 1 1521.61 1640.37 59.96 o -4 -6 1 1148.98 1107.40 46.25 o -3 -6 1 1133.01 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