#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/52/2105293.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_2105293_Fobs loop_ _publ_author_name 'Lamberts, Kevin' 'Englert, Ulli' _publ_section_title ; Structures from MnX~2~ and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers ; _journal_coeditor_code GP5056 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 610 _journal_page_last 618 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.172 _cell_angle_gamma 90.000 _cell_length_a 8.286 _cell_length_b 8.256 _cell_length_c 9.387 _exptl_crystal_F_000 386.00 _reflns_d_resolution_high 0.7966 _[local]_cod_data_source_file gp50561bsup3.hkl _[local]_cod_data_source_block 1b #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1b in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.58 _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' 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 0 -10 0 1872.39 2042.85 183.18 o 1 -10 0 608.96 750.11 100.72 o 2 -10 0 347.36 372.10 63.81 o 1 -9 0 641.97 638.87 75.71 o 2 -9 0 339.95 428.70 62.72 o 3 -9 0 458.44 561.79 72.66 o 4 -9 0 76.11 100.43 45.20 o 5 -9 0 137.71 178.99 46.98 o 0 -8 0 893.09 1022.21 109.13 o 1 -8 0 1845.76 1799.67 109.98 o 2 -8 0 2167.09 1958.84 136.59 o 3 -8 0 253.68 259.77 49.87 o 4 -8 0 1680.12 1921.08 269.47 o 5 -8 0 317.08 374.21 58.97 o 6 -8 0 420.22 398.91 80.23 o 1 -7 0 1925.80 1886.68 142.16 o 2 -7 0 1146.63 1150.01 123.24 o 3 -7 0 54.28 57.00 26.80 o 4 -7 0 381.76 470.15 82.42 o 5 -7 0 344.41 366.25 56.04 o 6 -7 0 584.18 623.85 121.99 o 7 -7 0 940.61 1017.14 141.85 o 0 -6 0 6741.13 6620.26 361.07 o 1 -6 0 1446.67 1465.11 100.63 o 2 -6 0 783.82 812.97 40.05 o 3 -6 0 740.80 782.21 49.94 o 4 -6 0 2125.64 2070.92 92.21 o 5 -6 0 639.95 622.82 46.97 o 6 -6 0 507.88 463.16 59.05 o 7 -6 0 528.56 456.75 82.89 o 8 -6 0 960.62 913.23 86.19 o 1 -5 0 354.20 342.38 26.35 o 2 -5 0 2124.97 2028.59 67.63 o 3 -5 0 3845.13 3889.19 111.60 o 4 -5 0 1.55 18.78 13.46 o 5 -5 0 2111.11 2159.75 90.90 o 6 -5 0 227.13 254.43 31.47 o 7 -5 0 64.79 51.69 23.33 o 8 -5 0 892.71 803.62 83.84 o 9 -5 0 320.08 355.02 41.28 o 0 -4 0 10143.91 10685.01 528.65 o 1 -4 0 6239.01 6269.85 190.10 o 2 -4 0 6416.06 6370.46 176.70 o 3 -4 0 167.27 180.34 14.94 o 4 -4 0 549.20 551.52 38.14 o 5 -4 0 1211.03 1143.91 63.04 o 6 -4 0 2477.70 2242.73 96.42 o 7 -4 0 162.21 99.52 53.66 o 8 -4 0 1016.20 1040.74 115.58 o 9 -4 0 928.93 1006.64 83.48 o 1 -3 0 6044.01 5999.37 191.05 o 2 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1588.72 1561.47 70.03 o 7 0 0 436.22 486.03 72.19 o 8 0 0 2694.30 2858.76 128.82 o 9 0 0 607.25 631.31 82.71 o 10 0 0 268.29 381.13 71.03 o 1 1 0 1705.91 1752.86 48.78 o 2 1 0 2161.52 2359.16 73.87 o 3 1 0 5108.43 5307.02 135.97 o 4 1 0 93.92 104.30 10.17 o 5 1 0 1551.79 1518.89 55.76 o 6 1 0 167.03 177.83 26.24 o 7 1 0 796.87 913.19 63.67 o 8 1 0 1685.60 1781.63 201.44 o 9 1 0 424.49 556.95 114.17 o 10 1 0 217.10 127.20 53.79 o 0 2 0 4232.33 4287.66 139.10 o 1 2 0 5533.03 5434.40 156.12 o 2 2 0 11245.01 11496.56 321.75 o 3 2 0 868.07 877.96 40.02 o 4 2 0 3648.30 3484.94 106.96 o 5 2 0 166.25 210.90 32.64 o 6 2 0 444.31 423.20 41.67 o 7 2 0 527.88 497.68 69.00 o 8 2 0 209.68 252.26 86.33 o 9 2 0 1201.75 1213.99 123.67 o 1 3 0 6918.26 6742.63 164.99 o 2 3 0 1395.68 1334.91 51.63 o 3 3 0 889.12 906.25 48.42 o 4 3 0 1518.71 1603.10 69.40 o 5 3 0 177.41 208.17 55.40 o 6 3 0 1733.10 1661.21 105.22 o 7 3 0 2410.48 2225.62 162.09 o 8 3 0 377.14 250.98 64.81 o 9 3 0 84.73 102.34 53.64 o 0 4 0 9671.87 9850.91 322.46 o 1 4 0 5986.04 6115.61 164.96 o 2 4 0 6970.94 6804.92 194.66 o 3 4 0 160.21 148.83 22.13 o 4 4 0 538.23 558.17 41.47 o 5 4 0 1210.64 1262.74 87.62 o 6 4 0 2380.09 2565.73 155.44 o 7 4 0 109.08 90.75 36.28 o 8 4 0 922.73 807.35 109.29 o 9 4 0 949.70 854.00 119.38 o 1 5 0 421.39 449.07 41.67 o 2 5 0 1926.12 2056.13 125.42 o 3 5 0 3882.51 3672.51 131.60 o 4 5 0 4.54 18.89 19.63 o 5 5 0 2130.21 2122.41 126.88 o 6 5 0 215.14 202.72 45.51 o 7 5 0 47.55 0.98 34.09 o 8 5 0 814.21 744.77 338.13 o 9 5 0 253.06 147.65 110.26 o 0 6 0 6274.86 6197.01 296.99 o 1 6 0 1187.80 1242.06 65.72 o 2 6 0 597.27 602.61 48.86 o 3 6 0 904.26 991.96 62.91 o 4 6 0 2300.40 2330.79 130.90 o 5 6 0 777.68 730.64 72.46 o 6 6 0 574.81 681.62 73.94 o 7 6 0 524.51 519.52 71.13 o 8 6 0 907.75 833.75 116.79 o 1 7 0 2097.56 2096.35 88.68 o 2 7 0 1247.40 1279.78 75.56 o 3 7 0 46.86 33.69 42.22 o 4 7 0 494.06 484.46 62.29 o 5 7 0 342.87 353.09 59.38 o 6 7 0 620.54 471.38 68.99 o 7 7 0 1048.81 1328.87 154.31 o 0 8 0 818.12 680.41 146.39 o 1 8 0 1657.75 1532.60 119.50 o 2 8 0 2026.77 2072.01 179.02 o 3 8 0 296.76 229.68 74.94 o 4 8 0 1851.09 1491.95 163.41 o 5 8 0 320.63 297.43 83.89 o 6 8 0 383.41 306.66 65.85 o 1 9 0 605.23 620.70 103.79 o 2 9 0 318.01 227.31 79.88 o 3 9 0 587.05 724.31 116.87 o 4 9 0 86.83 100.06 69.42 o 5 9 0 151.86 82.19 74.97 o 0 10 0 1783.03 1793.89 267.28 o 1 10 0 554.04 522.69 105.23 o 2 10 0 384.14 378.53 100.45 o -2 -10 1 149.28 186.79 47.76 o -1 -10 1 596.06 614.92 75.44 o 0 -10 1 213.65 249.69 65.69 o 1 -10 1 44.75 13.00 33.57 o 2 -10 1 778.60 882.78 130.90 o -5 -9 1 297.88 424.16 146.39 o -4 -9 1 284.28 446.13 63.01 o -3 -9 1 571.33 659.61 75.80 o -2 -9 1 1670.81 1782.16 299.19 o -1 -9 1 785.84 701.00 67.82 o 0 -9 1 255.95 234.20 40.54 o 1 -9 1 385.24 395.62 61.39 o 2 -9 1 1570.90 1535.52 226.31 o 3 -9 1 537.97 403.47 64.33 o 4 -9 1 379.60 294.54 58.07 o 5 -9 1 398.38 419.90 66.67 o -6 -8 1 5.15 -1.70 44.57 o -5 -8 1 1241.54 1349.24 104.72 o -4 -8 1 765.24 721.28 77.21 o -3 -8 1 206.67 318.38 50.30 o -2 -8 1 147.82 211.71 42.19 o -1 -8 1 1247.27 1460.60 265.72 o 0 -8 1 528.32 605.59 85.24 o 1 -8 1 1522.77 1715.01 129.84 o 2 -8 1 213.64 183.60 41.89 o 3 -8 1 700.35 653.98 74.86 o 4 -8 1 98.32 137.44 40.23 o 5 -8 1 51.17 10.50 50.99 o 6 -8 1 1103.58 1131.55 105.22 o -7 -7 1 332.94 347.39 53.22 o -6 -7 1 70.37 60.31 32.74 o -5 -7 1 53.53 71.34 36.13 o -4 -7 1 1660.65 1560.75 316.86 o -3 -7 1 1337.62 1451.30 123.24 o -2 -7 1 4202.38 3996.69 145.92 o -1 -7 1 1791.55 1673.25 106.98 o 0 -7 1 1370.23 1399.00 71.26 o 1 -7 1 84.71 68.23 19.40 o 2 -7 1 194.61 198.51 22.71 o 3 -7 1 1658.21 1713.08 82.00 o 4 -7 1 1407.31 1430.33 110.51 o 5 -7 1 232.06 249.88 98.22 o 6 -7 1 742.56 774.36 130.59 o 7 -7 1 617.97 623.54 74.05 o -8 -6 1 703.17 699.11 61.53 o -7 -6 1 421.70 394.44 54.30 o -6 -6 1 351.83 398.12 52.99 o -5 -6 1 988.13 1069.15 129.97 o -4 -6 1 1904.26 1774.61 113.02 o -3 -6 1 3515.14 3580.65 164.84 o -2 -6 1 187.08 212.12 26.75 o -1 -6 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