#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226578.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_2226578_Fobs loop_ _publ_author_name 'Sakane, Genta' 'Tomohara, Masahiro' 'Katayama, Yasuhiro' 'Hayashi, Koya' _publ_section_title ; Poly[bis(\m~3~-dodecyl sulfato)calcium] ; _journal_coeditor_code LH5055 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m749 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.432 _cell_angle_beta 90.099 _cell_angle_gamma 118.393 _cell_length_a 5.3888 _cell_length_b 5.3834 _cell_length_c 29.1922 _exptl_crystal_F_000 310.00 _reflns_d_resolution_high 0.8251 _[local]_cod_data_source_file lh5055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CaDS2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.83 _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 0.80 0.92 0.14 o 2 0 0 31.94 42.37 0.49 o 3 0 0 614.52 639.23 13.46 o 4 0 0 2.39 2.43 0.56 o 5 0 0 107.20 110.09 1.09 o -1 1 0 68.13 65.37 0.40 o 0 1 0 4836.62 4983.99 451.30 o 1 1 0 954.28 841.65 38.31 o 2 1 0 40.50 38.57 3.01 o 3 1 0 160.12 143.37 7.79 o 4 1 0 21.20 28.07 1.01 o 5 1 0 10.81 17.47 0.83 o -2 2 0 95.67 95.15 0.35 o -1 2 0 1508.87 1447.28 162.59 o 0 2 0 254.15 271.43 11.71 o 1 2 0 89.26 81.42 1.09 o 2 2 0 972.05 1001.64 12.85 o -3 3 0 353.81 346.68 1.05 o -2 3 0 0.58 1.36 0.28 o -1 3 0 721.84 759.35 1.06 o 0 3 0 733.34 728.53 1.41 o 1 3 0 476.68 469.04 1.32 o 2 3 0 279.86 283.38 1.22 o 3 3 0 360.60 350.29 29.45 o -4 4 0 104.16 106.97 4.89 o -3 4 0 40.84 46.17 0.53 o -2 4 0 1102.24 1041.14 19.71 o -1 4 0 128.42 101.03 0.81 o 0 4 0 7.11 9.02 0.99 o 1 4 0 677.72 656.69 1.82 o 2 4 0 3.14 4.08 0.94 o -5 5 0 14.90 14.41 0.87 o -4 5 0 469.84 454.19 1.17 o -3 5 0 39.63 43.32 7.73 o -2 5 0 0.14 0.92 0.70 o -1 5 0 104.82 99.33 1.00 o 0 5 0 13.26 15.70 0.92 o 1 5 0 274.11 259.49 1.78 o -5 6 0 120.68 122.52 0.80 o -4 6 0 2.15 4.56 0.70 o -3 6 0 345.16 377.09 1.59 o -2 6 0 9.59 7.69 0.97 o -1 6 0 265.04 262.11 1.85 o 1 -6 1 39.42 37.36 1.22 o 3 -6 1 484.10 475.22 1.79 o 4 -6 1 319.25 281.90 24.95 o 5 -6 1 110.67 114.65 1.39 o -1 -5 1 133.02 124.85 4.55 o 1 -5 1 400.29 382.09 1.47 o 3 -5 1 290.73 323.48 1.15 o 5 -5 1 41.60 41.71 0.73 o -2 -4 1 15.24 13.85 0.95 o -1 -4 1 865.93 868.61 2.07 o 0 -4 1 10.94 10.46 0.83 o 2 -4 1 868.66 862.97 1.51 o 3 -4 1 295.46 342.48 0.96 o 4 -4 1 543.29 515.84 14.49 o -3 -3 1 442.72 460.25 1.64 o -2 -3 1 397.93 393.52 1.37 o -1 -3 1 157.28 165.53 0.92 o 0 -3 1 1035.53 961.93 46.70 o 1 -3 1 148.71 175.45 0.75 o 2 -3 1 24.88 22.25 1.90 o 3 -3 1 152.75 140.57 4.46 o -4 -2 1 52.80 47.05 0.77 o -3 -2 1 34.69 32.13 2.82 o -2 -2 1 4031.57 4059.47 3.11 o -1 -2 1 36.29 37.29 1.31 o 0 -2 1 40.84 45.62 0.54 o 1 -2 1 2015.50 2015.14 1.55 o 2 -2 1 89.01 100.06 0.62 o -5 -1 1 0.20 4.76 3.23 o -4 -1 1 28.58 33.74 1.61 o -3 -1 1 2.79 1.62 0.35 o -1 -1 1 1458.43 1479.88 1.31 o 0 -1 1 50.09 53.17 0.90 o 1 -1 1 0.83 0.49 0.17 o -5 0 1 68.02 62.44 2.18 o -4 0 1 7.75 8.34 0.26 o -3 0 1 971.63 1046.32 87.79 o -2 0 1 405.14 452.78 4.91 o -1 0 1 30.40 28.91 2.57 o 1 0 1 489.96 408.70 21.91 o 2 0 1 42.80 58.51 5.06 o 3 0 1 4473.67 4624.06 15.54 o 4 0 1 10.16 9.23 0.26 o 5 0 1 146.66 158.27 5.50 o 0 1 1 309.48 307.31 0.95 o 1 1 1 1657.55 1742.90 2.44 o 2 1 1 21.91 26.01 0.43 o 3 1 1 25.02 21.99 0.42 o 4 1 1 10.14 12.49 0.52 o 5 1 1 0.09 1.27 0.51 o -2 2 1 204.83 182.81 0.65 o -1 2 1 706.88 606.67 0.92 o 0 2 1 20.48 18.03 0.35 o 1 2 1 503.86 469.40 24.27 o 2 2 1 818.80 798.51 3.43 o 3 2 1 61.64 58.99 6.27 o 4 2 1 195.87 215.08 19.43 o -3 3 1 0.27 0.75 0.24 o -2 3 1 53.95 56.61 0.53 o -1 3 1 1244.70 1197.50 6.32 o 0 3 1 456.84 438.38 1.15 o 1 3 1 597.54 592.39 2.16 o 2 3 1 1032.66 937.48 21.58 o 3 3 1 226.20 211.06 1.29 o -4 4 1 101.88 76.70 22.02 o -3 4 1 90.56 78.05 3.87 o -2 4 1 680.82 686.71 11.63 o -1 4 1 1.71 3.67 0.61 o 0 4 1 155.09 154.49 0.73 o 1 4 1 378.38 601.41 347.89 o 2 4 1 204.99 196.13 1.34 o -5 5 1 24.18 24.72 1.74 o -4 5 1 505.33 552.01 85.53 o -3 5 1 20.75 22.87 1.48 o -2 5 1 13.34 17.50 0.79 o 0 5 1 26.13 26.25 0.94 o -5 6 1 61.89 58.28 0.69 o -4 6 1 284.03 275.23 13.36 o -3 6 1 379.31 337.54 1.55 o -2 6 1 12.73 10.90 0.96 o -1 6 1 495.57 599.14 2.25 o 1 -6 2 7.10 9.91 2.22 o 2 -6 2 73.90 67.76 2.22 o 4 -6 2 83.37 87.66 0.97 o 5 -6 2 163.80 161.42 0.88 o -1 -5 2 39.41 38.42 1.13 o 1 -5 2 243.80 247.76 1.30 o 2 -5 2 36.73 34.47 0.76 o 3 -5 2 416.38 432.21 4.02 o 4 -5 2 46.63 45.98 0.61 o 5 -5 2 4.87 4.93 0.35 o -2 -4 2 9.39 9.36 0.94 o -1 -4 2 1054.67 1059.83 2.27 o 0 -4 2 67.82 61.87 0.83 o 1 -4 2 26.11 38.33 2.84 o 2 -4 2 796.09 863.34 42.84 o 3 -4 2 248.17 226.08 11.70 o 4 -4 2 1091.58 1113.56 1.32 o -3 -3 2 477.50 491.97 1.65 o -2 -3 2 0.57 1.65 0.79 o 0 -3 2 958.46 1008.81 1.65 o 1 -3 2 149.06 206.87 4.05 o 2 -3 2 257.99 251.73 35.36 o -4 -2 2 36.49 33.67 0.77 o -3 -2 2 0.51 12.41 0.66 o -2 -2 2 2614.24 2289.86 2.34 o -1 -2 2 27.21 26.77 1.07 o 0 -2 2 56.51 72.53 0.40 o 1 -2 2 3166.38 3391.06 150.55 o 2 -2 2 58.21 76.83 1.05 o -5 -1 2 145.77 142.90 21.96 o -4 -1 2 60.89 64.66 0.60 o -3 -1 2 27.85 25.32 0.47 o -2 -1 2 0.81 1.42 0.39 o -1 -1 2 386.09 328.86 19.52 o 0 -1 2 1476.17 1473.90 19.18 o 1 -1 2 1788.98 1882.31 35.25 o 2 -1 2 302.43 282.69 0.34 o -5 0 2 126.05 102.92 2.97 o -4 0 2 10.51 10.65 0.58 o -3 0 2 572.38 506.69 18.57 o -1 0 2 427.79 436.78 0.53 o 0 0 2 1232.86 1292.98 9.31 o 1 0 2 131.50 99.59 0.26 o 2 0 2 164.47 144.65 0.41 o 3 0 2 1564.46 1698.87 203.47 o 4 0 2 4.29 2.94 0.58 o 5 0 2 207.93 212.74 2.06 o -1 1 2 193.84 184.28 13.78 o 0 1 2 15154.77 14475.22 4.19 o 1 1 2 959.55 979.43 8.06 o 2 1 2 78.65 90.64 0.94 o 3 1 2 70.09 68.38 1.62 o 4 1 2 3.83 7.90 0.99 o 5 1 2 2.74 2.02 0.37 o -1 2 2 148.91 132.88 0.97 o 0 2 2 387.33 365.26 0.87 o 1 2 2 716.34 685.34 20.67 o 2 2 2 54.44 59.42 2.71 o 3 2 2 149.62 143.58 4.29 o 4 2 2 308.99 334.56 21.92 o -3 3 2 59.86 64.26 6.54 o -2 3 2 29.65 34.03 4.75 o -1 3 2 1866.71 2235.04 2.22 o 0 3 2 129.62 113.36 6.39 o 1 3 2 595.86 581.51 22.90 o 2 3 2 1166.09 1195.95 75.30 o 3 3 2 127.01 120.82 6.95 o -4 4 2 0.57 0.84 0.32 o -3 4 2 435.97 451.88 43.60 o -2 4 2 655.88 615.94 1.33 o -1 4 2 11.97 8.59 0.65 o 0 4 2 219.14 220.96 4.08 o 1 4 2 110.45 112.02 1.07 o 2 4 2 30.66 27.41 0.96 o -5 5 2 0.36 0.75 0.30 o -4 5 2 781.14 764.69 73.45 o -3 5 2 4.50 5.41 0.44 o -2 5 2 49.76 53.32 0.84 o -1 5 2 331.06 325.72 1.02 o -5 6 2 33.17 32.79 0.62 o -4 6 2 3.14 3.41 0.71 o -3 6 2 155.30 136.76 1.13 o -2 6 2 0.60 0.34 0.94 o 1 -6 3 106.84 115.42 12.48 o 4 -6 3 10.40 10.03 0.79 o 5 -6 3 107.78 105.77 1.72 o -1 -5 3 0.03 0.89 0.75 o 1 -5 3 40.36 44.89 0.90 o 2 -5 3 11.22 13.26 0.72 o 3 -5 3 914.00 902.24 105.91 o 4 -5 3 423.15 407.07 8.90 o 5 -5 3 17.93 17.19 0.67 o -2 -4 3 30.00 31.82 0.99 o -1 -4 3 717.81 711.60 1.89 o 0 -4 3 91.12 92.34 0.89 o 1 -4 3 435.88 419.45 8.49 o 2 -4 3 326.94 391.61 1.77 o 3 -4 3 221.19 213.92 10.74 o 4 -4 3 2.03 1.54 0.34 o -3 -3 3 447.82 455.05 1.57 o -1 -3 3 82.47 77.85 2.45 o 0 -3 3 711.41 717.98 6.44 o 1 -3 3 209.51 241.59 0.88 o 2 -3 3 708.32 699.09 13.92 o 3 -3 3 59.18 57.18 0.55 o 4 -3 3 0.02 -0.03 0.20 o -4 -2 3 1.59 4.08 0.48 o -3 -2 3 4.11 2.69 0.61 o -2 -2 3 2.57 5.45 0.96 o -1 -2 3 5.06 5.21 0.37 o 0 -2 3 5.13 1.56 0.33 o 1 -2 3 5458.44 5419.83 3.49 o 2 -2 3 163.80 192.47 16.64 o -5 -1 3 27.65 28.28 1.15 o -4 -1 3 65.43 70.15 2.50 o -3 -1 3 0.03 0.30 0.40 o -2 -1 3 6462.24 7564.62 10.36 o -1 -1 3 857.90 807.25 37.52 o 0 -1 3 0.39 1.72 0.25 o 1 -1 3 44.88 35.23 0.47 o 2 -1 3 17.22 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4 71.99 65.20 0.35 o -1 2 4 128.75 162.76 0.57 o 0 2 4 176.72 233.00 13.71 o 1 2 4 988.29 908.44 56.80 o 2 2 4 92.26 90.24 3.11 o 3 2 4 200.60 195.46 4.88 o 4 2 4 267.12 261.35 21.51 o -4 3 4 75.37 73.50 5.45 o -3 3 4 255.43 263.66 18.39 o -2 3 4 3.81 4.40 0.44 o -1 3 4 1686.21 2046.37 235.60 o 0 3 4 29.49 17.09 1.32 o 1 3 4 85.03 84.64 0.67 o 2 3 4 968.30 1149.42 276.35 o 3 3 4 159.09 143.73 8.17 o -4 4 4 51.01 46.70 0.43 o -3 4 4 410.97 374.26 0.93 o -2 4 4 193.53 170.85 8.62 o -1 4 4 21.26 22.67 1.88 o 0 4 4 393.68 376.59 29.65 o 1 4 4 22.15 20.68 0.61 o 2 4 4 26.28 70.45 2.04 o -5 5 4 34.03 34.31 0.38 o -4 5 4 805.93 780.44 18.50 o -3 5 4 607.43 645.70 31.05 o -2 5 4 111.04 116.41 7.54 o -1 5 4 238.03 221.80 1.29 o 0 5 4 0.02 294.52 150.46 o 1 5 4 309.92 284.12 1.70 o -4 6 4 81.95 87.19 5.71 o -3 6 4 3.54 3.50 0.58 o -2 6 4 1.60 1.75 0.88 o 2 -6 5 6.27 8.17 0.94 o 4 -6 5 1.01 1.48 0.69 o 5 -6 5 21.52 33.68 1.20 o 2 -5 5 121.73 99.37 1.84 o 3 -5 5 1206.82 1240.33 23.13 o 4 -5 5 0.12 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241.50 1.90 o -1 0 33 55.42 56.84 1.15 o 0 0 33 1128.27 1178.69 2.75 o 1 0 33 106.26 106.30 2.71 o -2 1 33 39.19 42.67 0.75 o -1 1 33 129.26 129.90 1.01 o 0 1 33 26.96 30.55 0.80 o 1 1 33 122.76 118.72 1.21 o 1 -2 34 138.19 141.02 4.84 o -1 -1 34 315.92 319.82 2.60 o 0 -1 34 149.84 145.36 2.02 o 1 -1 34 25.88 27.15 1.44 o -1 0 34 127.07 132.12 0.96 o 0 0 34 226.50 237.32 1.33 o 1 0 34 68.67 71.92 4.03 o -1 1 34 23.57 24.47 0.76 o 0 1 34 1.72 1.94 1.04 o 0 -1 35 10.53 11.26 0.76 o 0 0 35 451.48 454.16 7.58 o