#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212181.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_2212181_Fobs loop_ _publ_author_name 'Stein, Irena' 'Ruschewitz, Uwe' _publ_section_title ; Poly[di-\m~3~-aqua-\m~4~-terephthalato-dicaesium] ; _journal_coeditor_code HB2241 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m382 _journal_page_last m384 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.100 _cell_angle_gamma 90.000 _cell_length_a 12.7290 _cell_length_b 4.1724 _cell_length_c 12.4980 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7560 _[local]_cod_data_source_file hb2241Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' is81 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.92 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 8099.98 6698.32 2493.56 o 3 0 0 33780.99 31456.62 1444.72 o 4 0 0 5735.55 5446.52 199.42 o 5 0 0 2615.55 3132.75 99.16 o 6 0 0 7361.41 7675.94 243.71 o 7 0 0 7885.01 8339.37 188.78 o 8 0 0 315.37 334.22 42.36 o 9 0 0 7971.22 8801.23 201.71 o 10 0 0 3930.26 4126.72 131.65 o 11 0 0 17.28 55.93 39.08 o 12 0 0 864.95 932.46 47.54 o 13 0 0 951.50 1013.52 51.77 o 14 0 0 67.83 124.20 62.05 o 15 0 0 87.33 89.42 68.48 o 1 1 0 6644.20 5959.44 331.15 o 2 1 0 37364.74 32642.44 1630.87 o 3 1 0 5471.03 5637.50 175.93 o 4 1 0 5793.53 5715.77 173.59 o 5 1 0 18055.83 18815.69 328.71 o 6 1 0 905.03 892.13 34.70 o 7 1 0 7583.21 8134.86 139.13 o 8 1 0 6463.96 7004.54 99.21 o 9 1 0 2077.45 2041.26 58.38 o 10 1 0 859.14 861.65 33.29 o 11 1 0 3527.12 3684.17 78.28 o 12 1 0 1420.39 1507.83 37.16 o 13 1 0 167.06 149.52 36.64 o 14 1 0 1021.77 987.52 46.79 o 15 1 0 120.71 51.74 52.98 o 1 2 0 7588.97 7711.63 332.07 o 2 2 0 5210.34 4834.37 269.79 o 3 2 0 9331.70 9097.13 263.45 o 4 2 0 2732.51 2560.03 75.98 o 5 2 0 663.74 658.25 30.12 o 6 2 0 4372.39 4501.06 137.83 o 7 2 0 3678.63 3927.40 120.77 o 8 2 0 168.79 165.89 27.96 o 9 2 0 3755.60 3881.23 111.75 o 10 2 0 2085.68 2096.52 78.00 o 11 2 0 6.29 32.79 33.43 o 12 2 0 553.06 555.79 41.72 o 13 2 0 281.29 232.81 46.08 o 14 2 0 130.60 80.01 55.43 o 1 3 0 2514.13 2517.83 103.51 o 2 3 0 4154.67 3709.37 625.92 o 3 3 0 926.65 1013.28 52.78 o 4 3 0 1723.69 1709.15 101.89 o 5 3 0 3511.62 3432.90 166.27 o 6 3 0 4.39 4.23 32.34 o 7 3 0 702.97 656.18 38.90 o 8 3 0 2105.90 1985.06 83.74 o 9 3 0 224.12 227.11 39.56 o 10 3 0 66.82 80.68 41.88 o 11 3 0 851.06 815.07 53.00 o 12 3 0 468.63 375.91 58.45 o 13 3 0 48.56 84.80 91.01 o 2 4 0 277.88 252.17 73.09 o 3 4 0 924.70 876.86 67.15 o 4 4 0 146.73 149.37 56.11 o 5 4 0 5.77 -3.13 55.88 o 6 4 0 728.52 725.29 109.70 o 7 4 0 347.05 376.22 93.60 o 8 4 0 12.00 -4.48 45.20 o 9 4 0 393.81 378.41 60.76 o 10 4 0 329.92 254.68 59.47 o 5 5 0 51.81 36.83 89.71 o 6 5 0 2.27 -22.68 91.14 o -15 1 1 0.73 -50.23 50.23 o -14 1 1 170.93 166.97 42.94 o -13 1 1 18.54 16.77 34.74 o -12 1 1 1.68 -24.25 33.98 o -11 1 1 337.34 349.62 32.37 o -10 1 1 87.43 93.31 26.59 o -9 1 1 11.31 28.15 28.47 o -8 1 1 625.58 718.13 38.06 o -7 1 1 151.53 122.83 26.92 o -6 1 1 236.83 245.36 30.93 o -5 1 1 1083.47 1086.00 97.14 o -4 1 1 836.07 822.34 30.23 o -3 1 1 11.40 20.28 23.52 o -2 1 1 67.54 34.31 24.46 o -1 1 1 4942.03 4575.30 522.22 o 0 1 1 609.02 587.74 48.67 o 1 1 1 207.22 192.79 26.23 o 2 1 1 3355.38 3500.56 82.10 o 3 1 1 671.85 639.03 24.94 o 4 1 1 84.32 92.48 32.87 o 5 1 1 1213.58 1198.81 43.38 o 6 1 1 605.24 570.39 26.79 o 7 1 1 114.73 119.27 30.33 o 8 1 1 852.46 874.56 29.56 o 9 1 1 13.04 0.63 27.61 o 10 1 1 0.16 -28.78 28.78 o 11 1 1 212.26 207.00 32.08 o 12 1 1 42.06 89.76 31.84 o 13 1 1 1.36 19.90 36.08 o 14 1 1 4.60 3.83 46.90 o -14 2 1 5.37 18.55 46.32 o -13 2 1 62.90 69.98 39.45 o -12 2 1 270.50 292.34 38.82 o -11 2 1 116.46 129.75 39.01 o -10 2 1 238.14 232.79 33.07 o -9 2 1 965.81 958.03 37.38 o -8 2 1 1001.60 1033.61 35.07 o -7 2 1 835.14 896.51 35.84 o -6 2 1 2545.34 2590.75 70.86 o -5 2 1 1082.82 1097.51 36.07 o -4 2 1 177.80 172.38 30.70 o -3 2 1 4253.13 4655.40 123.72 o -2 2 1 1564.13 1630.91 49.11 o -1 2 1 192.67 178.51 33.33 o 0 2 1 3811.93 3796.10 197.42 o 1 2 1 5573.67 5620.51 203.19 o 2 2 1 1179.85 1238.73 45.34 o 3 2 1 1753.36 1760.13 56.27 o 4 2 1 1823.47 1794.04 80.56 o 5 2 1 3.52 4.54 24.58 o 6 2 1 968.48 929.91 32.44 o 7 2 1 230.97 250.33 29.64 o 8 2 1 587.73 569.69 32.91 o 9 2 1 481.74 440.95 33.86 o 10 2 1 549.82 562.73 37.09 o 11 2 1 143.25 189.33 35.42 o 12 2 1 68.85 75.57 49.05 o 13 2 1 301.42 264.27 50.29 o 14 2 1 33.73 60.44 136.86 o -13 3 1 258.92 160.08 62.11 o -12 3 1 82.51 70.21 47.46 o -11 3 1 672.65 646.78 43.81 o -10 3 1 474.18 429.75 36.37 o -9 3 1 84.96 77.86 39.85 o -8 3 1 1234.93 1153.75 41.84 o -7 3 1 1043.46 977.52 41.15 o -6 3 1 118.04 113.59 35.20 o -5 3 1 1604.32 1667.64 68.24 o -4 3 1 2775.34 3002.94 166.78 o -3 3 1 193.16 245.39 64.55 o -2 3 1 1590.67 1642.39 97.87 o 0 3 1 234.68 224.48 54.05 o 1 3 1 783.84 646.52 95.52 o 2 3 1 3172.70 3028.88 211.33 o 3 3 1 2360.61 2414.08 118.98 o 4 3 1 598.07 669.24 38.26 o 5 3 1 2320.58 2354.05 90.52 o 6 3 1 1818.96 1932.06 59.71 o 7 3 1 520.15 470.55 37.10 o 8 3 1 1420.22 1335.53 46.95 o 9 3 1 288.77 391.67 41.91 o 10 3 1 36.13 43.41 44.00 o 11 3 1 478.60 481.03 52.03 o 12 3 1 152.19 134.57 57.07 o -10 4 1 160.27 148.64 57.50 o -9 4 1 1088.35 1004.00 77.56 o -8 4 1 309.76 274.31 48.81 o -7 4 1 217.21 203.40 63.03 o -6 4 1 2575.74 2672.72 188.40 o -5 4 1 467.09 515.42 68.87 o -4 4 1 160.37 168.81 65.35 o -3 4 1 2300.77 2126.13 87.76 o 1 4 1 2072.07 2110.64 149.94 o 2 4 1 51.26 58.04 49.02 o 3 4 1 1989.75 2056.42 70.60 o 4 4 1 1278.94 1293.74 132.98 o 5 4 1 0.40 38.19 55.62 o 6 4 1 377.05 396.58 81.94 o 7 4 1 818.73 828.38 67.79 o 8 4 1 96.41 93.11 52.82 o 9 4 1 187.50 156.51 53.37 o 10 4 1 614.68 449.31 57.04 o -6 5 1 5.63 -8.37 84.15 o -5 5 1 319.40 320.56 103.36 o 4 5 1 47.78 48.31 78.91 o 5 5 1 1155.02 927.45 126.79 o -16 0 2 194.68 155.09 75.03 o -15 0 2 1355.57 1288.27 164.20 o -14 0 2 572.36 526.33 57.76 o -13 0 2 80.88 163.43 54.90 o -12 0 2 3633.10 3619.97 109.59 o -11 0 2 1848.44 1753.21 70.02 o -10 0 2 57.60 104.92 52.81 o -9 0 2 9249.49 9489.55 448.49 o -8 0 2 7113.14 7210.87 245.82 o -7 0 2 278.32 236.88 43.91 o -6 0 2 37995.38 46149.50 895.65 o -5 0 2 19176.73 20588.03 1156.13 o -4 0 2 102.23 96.03 34.76 o -3 0 2 16027.59 11441.99 4306.18 o -2 0 2 19690.19 17839.69 10413.60 o -1 0 2 3.50 9.05 32.93 o 0 0 2 2803.35 2194.23 1431.85 o 1 0 2 33113.34 21980.31 12588.26 o 2 0 2 2933.71 2651.51 131.04 o 3 0 2 16714.29 17698.64 624.26 o 4 0 2 22645.12 22638.29 1379.05 o 5 0 2 4972.35 4594.64 603.47 o 6 0 2 1036.28 812.13 130.18 o 7 0 2 6289.02 6181.07 261.93 o 8 0 2 2288.22 2479.58 95.10 o 9 0 2 85.34 74.67 40.89 o 10 0 2 4982.55 5192.66 169.62 o 11 0 2 1407.80 1497.57 70.60 o 12 0 2 65.21 93.46 52.87 o 13 0 2 1627.99 1544.27 63.45 o 14 0 2 704.31 651.03 75.07 o -15 1 2 8.90 -6.85 44.47 o -14 1 2 1123.51 1163.41 42.50 o -13 1 2 1597.59 1583.27 39.91 o -12 1 2 112.31 101.81 31.71 o -11 1 2 1690.48 1845.37 43.46 o -10 1 2 3554.12 3517.12 94.06 o -9 1 2 80.68 97.02 34.69 o -8 1 2 4269.00 4550.09 123.29 o -7 1 2 8676.49 8561.99 391.77 o -6 1 2 3531.41 3930.66 97.15 o -5 1 2 894.89 817.93 34.69 o -4 1 2 28470.70 25447.52 4286.56 o -3 1 2 23131.00 25253.16 318.15 o -2 1 2 960.67 852.25 35.53 o -1 1 2 29108.56 29786.91 627.25 o 0 1 2 15241.06 14014.97 670.95 o 1 1 2 9758.68 9955.68 226.12 o 2 1 2 16993.15 16254.97 268.43 o 3 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