#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019098.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_2019098_Fobs loop_ _publ_author_name 'Patra, Ranjan' 'Goldberg, Israel' _publ_section_title ; A three-dimensional coordination polymer of 3-(3,5-dicarboxybenzyloxy)benzoic acid with zinc ; _journal_coeditor_code SK3498 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 819 _journal_page_last 821 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 109.463 _cell_angle_beta 90.615 _cell_angle_gamma 101.884 _cell_length_a 7.7417 _cell_length_b 10.8543 _cell_length_c 12.5527 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file sk3498Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ra19_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.50 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 1020.70 941.90 48.39 o 2 0 0 22.53 17.80 4.24 o 3 0 0 4648.10 4620.36 39.13 o 4 0 0 59.41 83.44 10.49 o 5 0 0 3253.37 3175.78 49.98 o 6 0 0 1424.67 1435.73 38.48 o 7 0 0 5.44 5.84 12.83 o 8 0 0 873.58 849.08 68.19 o 9 0 0 244.28 312.19 55.28 o -9 1 0 329.19 297.64 51.02 o -8 1 0 1365.87 1343.78 78.33 o -7 1 0 101.60 100.28 19.07 o -6 1 0 1331.11 1217.83 33.55 o -5 1 0 1197.78 1158.59 28.95 o -4 1 0 408.51 453.72 16.87 o -3 1 0 5882.44 5539.86 112.28 o -2 1 0 317.90 169.51 60.34 o -1 1 0 105.29 87.63 5.47 o 0 1 0 7345.00 2886.25 2004.77 o 1 1 0 29.65 25.57 4.01 o 2 1 0 414.98 361.62 11.83 o 3 1 0 5892.18 5757.18 91.88 o 4 1 0 1148.25 1137.80 29.77 o 5 1 0 814.88 799.24 28.35 o 6 1 0 419.07 419.04 24.81 o 7 1 0 65.90 52.01 18.55 o 8 1 0 40.09 40.72 29.93 o 9 1 0 1.09 -17.17 24.53 o -10 2 0 13.81 -0.33 26.00 o -9 2 0 4.68 2.45 22.57 o -8 2 0 768.82 720.87 58.38 o -7 2 0 779.56 740.53 34.69 o -6 2 0 2.60 2.59 7.14 o -5 2 0 269.56 266.72 14.58 o -4 2 0 580.31 295.80 196.90 o -3 2 0 807.03 880.70 14.48 o -2 2 0 2787.56 2745.41 38.70 o -1 2 0 11886.16 11144.61 1201.67 o 0 2 0 2608.57 2536.96 27.43 o 1 2 0 10161.74 10352.99 52.45 o 2 2 0 1932.00 1972.50 27.78 o 3 2 0 1154.47 1129.14 28.54 o 4 2 0 5086.49 5036.65 64.66 o 5 2 0 36.64 41.19 14.83 o 6 2 0 267.99 254.52 28.95 o 7 2 0 1878.01 1809.26 64.68 o 8 2 0 121.76 151.76 41.54 o 9 2 0 256.01 317.59 62.47 o -10 3 0 685.09 701.24 65.58 o -9 3 0 679.09 694.05 59.20 o -8 3 0 138.37 136.88 31.56 o -7 3 0 235.88 190.68 31.73 o -6 3 0 8.84 3.61 4.70 o -5 3 0 536.30 536.41 17.81 o -4 3 0 6675.49 6710.60 61.91 o -3 3 0 631.65 699.42 11.42 o -2 3 0 6487.08 6696.38 47.14 o -1 3 0 8538.12 5808.34 1919.22 o 0 3 0 1270.66 1265.05 18.73 o 1 3 0 8015.83 7791.23 63.44 o 2 3 0 2873.10 2896.96 37.08 o 3 3 0 717.71 700.95 31.50 o 4 3 0 7064.43 7088.43 100.99 o 5 3 0 10.73 21.74 14.16 o 6 3 0 192.98 189.79 27.75 o 7 3 0 2579.17 2615.17 80.62 o 8 3 0 17.28 20.11 29.44 o 9 3 0 339.25 314.81 62.80 o -10 4 0 1162.62 1102.56 74.90 o -9 4 0 1233.37 1240.42 71.47 o -8 4 0 10.64 4.25 18.32 o -7 4 0 1301.13 1261.85 58.71 o -6 4 0 47.18 61.57 9.25 o -5 4 0 182.71 189.91 10.81 o -4 4 0 11297.67 11528.26 212.91 o -3 4 0 15.61 13.82 4.25 o -2 4 0 6449.73 6549.17 45.00 o -1 4 0 2031.57 1965.60 69.83 o 0 4 0 721.32 728.92 17.03 o 1 4 0 2536.86 2370.00 38.20 o 2 4 0 2770.63 2774.14 49.40 o 3 4 0 680.24 694.22 33.87 o 4 4 0 2097.00 1939.21 88.23 o 5 4 0 19.82 30.21 16.71 o 6 4 0 57.95 47.23 19.67 o 7 4 0 293.21 375.78 51.02 o 8 4 0 3.69 -14.39 28.13 o -9 5 0 98.01 118.73 30.42 o -8 5 0 31.72 16.68 18.64 o -7 5 0 3921.26 3833.13 93.05 o -6 5 0 689.58 697.59 18.37 o -5 5 0 559.61 552.81 16.80 o -4 5 0 2184.31 2227.05 51.17 o -3 5 0 2524.93 2489.30 26.93 o -2 5 0 316.82 361.42 42.01 o -1 5 0 1389.76 1478.62 27.21 o 0 5 0 5129.93 5084.33 76.94 o 1 5 0 1958.19 2003.75 38.96 o 2 5 0 0.29 6.97 10.60 o 3 5 0 1713.55 1660.75 53.42 o 4 5 0 14.07 15.69 14.45 o 5 5 0 20.93 24.44 17.34 o 6 5 0 57.62 58.21 26.08 o 7 5 0 142.03 155.40 31.60 o 8 5 0 273.73 276.70 59.69 o -9 6 0 1.89 -7.03 17.50 o -8 6 0 96.05 151.76 27.96 o -7 6 0 9.98 21.91 15.37 o -6 6 0 1756.41 1795.21 36.42 o -5 6 0 1048.99 1126.30 27.25 o -4 6 0 699.07 730.77 16.27 o -3 6 0 4490.68 4671.16 40.90 o -2 6 0 346.61 165.14 119.27 o -1 6 0 33.55 21.00 7.42 o 0 6 0 7883.82 7852.06 121.62 o 1 6 0 422.98 452.34 22.80 o 2 6 0 335.19 277.67 27.29 o 3 6 0 3601.80 3663.73 82.51 o 4 6 0 178.93 193.73 28.27 o 5 6 0 1781.37 1719.68 67.86 o 6 6 0 681.23 736.80 53.13 o 7 6 0 26.37 24.82 23.92 o -9 7 0 430.93 394.78 40.07 o -8 7 0 1214.31 1186.29 54.62 o -7 7 0 620.29 594.42 32.79 o -6 7 0 2519.24 2481.78 55.58 o -5 7 0 1849.42 1858.50 35.70 o 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1003.88 983.62 41.42 o 0 9 0 490.32 506.23 42.52 o 1 9 0 746.90 713.32 42.91 o 2 9 0 383.17 394.67 39.62 o 3 9 0 27.27 17.03 19.53 o 4 9 0 1723.40 1732.51 75.61 o 5 9 0 14.27 15.64 24.15 o -8 10 0 20.56 26.55 14.07 o -7 10 0 1367.00 1405.59 102.86 o -6 10 0 92.40 100.92 20.22 o -5 10 0 205.30 191.59 25.98 o -4 10 0 3438.30 3374.56 122.00 o -3 10 0 0.10 -9.49 16.52 o -2 10 0 397.02 413.42 46.44 o -1 10 0 692.98 703.04 59.20 o 0 10 0 171.83 182.39 27.23 o 1 10 0 1898.05 1936.64 68.75 o 2 10 0 854.05 879.36 53.78 o 3 10 0 96.75 91.06 28.06 o 4 10 0 1382.05 1367.68 71.96 o -7 11 0 511.43 555.70 82.26 o -6 11 0 8.73 9.50 14.95 o -5 11 0 280.37 295.44 32.53 o -4 11 0 2259.95 2267.14 86.10 o -3 11 0 24.89 11.61 22.08 o -2 11 0 285.43 237.45 42.85 o -1 11 0 570.66 527.57 59.04 o 0 11 0 166.71 216.03 46.77 o 1 11 0 116.94 152.91 44.97 o 2 11 0 1.71 12.92 33.03 o 3 11 0 35.24 16.19 37.45 o -6 12 0 238.73 288.08 32.71 o -5 12 0 58.34 49.75 21.16 o -4 12 0 593.87 546.15 42.58 o -3 12 0 842.78 856.44 66.89 o -2 12 0 34.12 32.38 29.11 o -1 12 0 12.29 8.99 28.95 o 0 12 0 583.10 561.42 68.36 o 1 12 0 151.59 114.80 45.63 o 2 12 0 19.26 78.66 46.12 o -4 13 0 77.10 96.74 26.30 o -3 13 0 881.11 937.39 73.75 o -2 13 0 387.17 458.39 63.62 o -1 13 0 5.81 0.00 31.89 o 0 -13 1 453.35 465.42 70.81 o 1 -13 1 16.88 -7.69 30.74 o 2 -13 1 113.57 195.75 46.44 o 3 -13 1 1260.28 1328.57 85.53 o 4 -13 1 8.35 -0.03 18.72 o -2 -12 1 12.11 22.40 36.63 o -1 -12 1 113.54 145.55 48.08 o 0 -12 1 669.86 655.62 71.63 o 1 -12 1 117.46 143.09 41.37 o 2 -12 1 247.69 324.46 52.00 o 3 -12 1 782.91 801.82 66.07 o 4 -12 1 109.04 98.76 25.19 o 5 -12 1 98.02 95.44 24.50 o 6 -12 1 147.75 157.27 27.62 o -3 -11 1 211.86 275.72 60.84 o -2 -11 1 146.41 160.43 47.59 o -1 -11 1 902.21 889.80 78.50 o 0 -11 1 22.86 23.88 29.76 o 1 -11 1 36.84 41.54 29.11 o 2 -11 1 1134.79 1052.03 71.14 o 3 -11 1 1.15 -10.30 19.13 o 4 -11 1 1708.28 1634.52 61.69 o 5 -11 1 1514.72 1569.73 59.56 o 6 -11 1 21.65 4.84 16.20 o 7 -11 1 518.19 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