#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:03:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/52/2105292.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_2105292_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 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0862 _cell_length_b 10.0235 _cell_length_c 13.2437 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.7796 _cod_data_source_file gp50561asup2.hkl _cod_data_source_block 1a #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.06 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 1013.20 961.39 24.95 o 4 0 0 2776.66 2906.97 77.09 o 6 0 0 1114.49 1047.29 57.16 o 8 0 0 3437.68 3663.50 221.03 o 1 1 0 71.67 57.87 2.60 o 2 1 0 3.39 2.40 2.14 o 3 1 0 1258.70 1191.90 22.23 o 4 1 0 8708.20 8444.08 120.46 o 5 1 0 15.23 11.93 6.37 o 6 1 0 7.56 15.15 8.43 o 7 1 0 4.74 11.43 10.52 o 8 1 0 1009.71 881.19 62.10 o 0 2 0 3148.87 3155.98 54.83 o 1 2 0 832.15 635.27 12.02 o 2 2 0 6116.29 6112.26 87.88 o 3 2 0 339.63 370.29 14.08 o 4 2 0 13.16 17.75 5.26 o 5 2 0 22.13 21.03 6.82 o 6 2 0 3678.23 3560.27 77.62 o 7 2 0 374.13 342.45 27.81 o 8 2 0 171.19 147.72 24.78 o 1 3 0 802.64 765.65 14.40 o 2 3 0 19359.89 19785.12 258.04 o 3 3 0 3.00 4.36 3.48 o 4 3 0 9.27 5.15 4.85 o 5 3 0 208.07 218.24 15.28 o 6 3 0 437.75 464.14 28.06 o 7 3 0 36.59 55.24 13.50 o 8 3 0 19.84 -18.43 21.18 o 0 4 0 3203.28 3112.19 81.73 o 1 4 0 3268.90 3227.06 46.03 o 2 4 0 4044.67 3832.91 77.22 o 3 4 0 45.10 53.23 7.52 o 4 4 0 6.30 -2.94 4.67 o 5 4 0 1500.60 1479.46 45.63 o 6 4 0 5529.94 5419.90 108.79 o 7 4 0 841.33 779.05 69.88 o 8 4 0 42.78 59.52 15.67 o 1 5 0 68.93 71.16 7.42 o 2 5 0 1113.06 1060.68 27.27 o 3 5 0 441.56 471.84 19.52 o 4 5 0 2561.67 2711.52 50.24 o 5 5 0 30.43 46.41 10.90 o 6 5 0 487.24 489.99 29.78 o 7 5 0 14.85 0.40 11.72 o 8 5 0 107.45 144.19 25.40 o 0 6 0 4747.04 4748.19 125.15 o 1 6 0 3916.27 3810.45 66.99 o 2 6 0 41.74 54.16 6.57 o 3 6 0 16.37 17.64 6.21 o 4 6 0 899.55 897.13 30.75 o 5 6 0 494.19 489.80 28.57 o 6 6 0 157.46 175.43 20.72 o 7 6 0 1164.16 1149.62 63.87 o 8 6 0 650.63 608.41 90.40 o 1 7 0 1126.54 1066.08 31.12 o 2 7 0 158.87 153.62 12.69 o 3 7 0 1339.98 1291.86 36.84 o 4 7 0 3300.96 3364.46 80.84 o 5 7 0 579.39 581.74 36.96 o 6 7 0 119.40 130.60 21.40 o 7 7 0 86.76 111.58 21.41 o 0 8 0 1375.92 1381.73 71.24 o 1 8 0 429.76 377.70 24.07 o 2 8 0 906.22 855.51 37.22 o 3 8 0 2.97 -9.08 9.08 o 4 8 0 41.74 45.54 14.26 o 5 8 0 99.84 140.90 48.74 o 6 8 0 326.44 309.97 35.42 o 1 9 0 187.33 177.69 17.58 o 2 9 0 2339.33 2322.96 60.42 o 3 9 0 263.46 260.77 24.75 o 4 9 0 300.02 279.93 30.23 o 5 9 0 105.09 94.98 20.67 o 6 9 0 16.26 51.21 19.07 o 0 10 0 2272.25 2150.33 84.04 o 1 10 0 1275.24 1298.27 51.42 o 2 10 0 238.48 283.94 26.74 o 3 10 0 13.10 7.36 12.52 o 4 10 0 87.69 106.62 22.82 o 5 10 0 407.19 399.56 39.38 o 1 11 0 450.06 486.29 32.28 o 2 11 0 103.45 69.16 17.41 o 3 11 0 124.05 156.96 22.74 o 4 11 0 835.89 749.60 54.43 o 0 12 0 532.59 590.57 51.83 o 1 12 0 2.18 -4.79 13.80 o 2 12 0 190.39 164.05 23.56 o 1 0 1 2445.93 2640.13 26.02 o 2 0 1 33.09 35.59 3.36 o 3 0 1 1242.67 1138.90 22.40 o 4 0 1 12208.87 11893.47 163.43 o 5 0 1 27.77 20.63 6.47 o 6 0 1 0.36 1.89 7.64 o 7 0 1 6.66 -1.23 12.36 o 8 0 1 1329.53 1235.66 65.51 o -8 1 1 1553.29 1547.23 94.87 o -7 1 1 1.34 10.82 11.52 o -6 1 1 3.62 9.15 7.65 o -5 1 1 65.32 76.43 10.06 o -4 1 1 792.33 763.39 22.29 o -3 1 1 2025.65 1981.58 34.42 o -2 1 1 625.93 645.80 14.17 o -1 1 1 638.51 579.11 8.87 o 0 1 1 19896.75 21624.23 206.82 o 1 1 1 635.15 564.77 9.02 o 2 1 1 644.94 663.25 16.07 o 3 1 1 2031.09 1990.87 33.34 o 4 1 1 773.15 728.74 23.03 o 5 1 1 66.83 72.97 8.93 o 6 1 1 28.93 21.33 10.09 o 7 1 1 1.12 -0.63 10.17 o 8 1 1 1562.73 1469.87 84.23 o -8 2 1 118.13 99.32 20.79 o -7 2 1 23.45 6.90 13.94 o -6 2 1 485.09 483.08 28.73 o -5 2 1 220.06 254.15 16.41 o -4 2 1 1471.08 1393.94 27.63 o -3 2 1 287.47 332.71 10.82 o -2 2 1 8541.67 8798.62 112.51 o -1 2 1 424.41 416.72 12.05 o 0 2 1 947.38 979.69 13.99 o 1 2 1 428.05 443.45 8.46 o 2 2 1 8596.57 8827.45 111.30 o 3 2 1 286.69 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988.39 1022.91 26.85 o 5 4 1 578.22 583.76 29.81 o 6 4 1 446.64 397.43 26.59 o 7 4 1 107.07 124.35 27.13 o 8 4 1 53.78 54.68 16.18 o -8 5 1 467.48 628.48 55.42 o -7 5 1 1.18 8.48 12.22 o -6 5 1 1658.57 1697.39 55.31 o -5 5 1 5.40 10.00 8.20 o -4 5 1 387.68 436.64 18.93 o -3 5 1 1378.82 1374.31 31.53 o -2 5 1 970.70 962.67 24.92 o -1 5 1 59.42 64.98 5.47 o 0 5 1 3412.50 3361.12 53.07 o 1 5 1 61.80 56.15 5.65 o 2 5 1 959.27 901.60 31.94 o 3 5 1 1359.28 1406.31 31.85 o 4 5 1 387.82 403.01 21.27 o 5 5 1 8.24 4.62 8.32 o 6 5 1 1608.92 1648.27 54.37 o 7 5 1 0.82 -10.36 11.05 o 8 5 1 467.75 526.77 38.39 o -8 6 1 405.42 363.72 73.12 o -7 6 1 71.62 103.84 21.17 o -6 6 1 16.52 11.31 11.37 o -5 6 1 777.69 791.54 36.86 o -4 6 1 3890.60 3902.95 73.77 o -3 6 1 683.95 660.98 21.46 o -2 6 1 417.83 427.38 17.06 o -1 6 1 210.74 202.05 12.47 o 0 6 1 332.13 330.33 11.84 o 1 6 1 219.17 200.33 12.72 o 2 6 1 424.64 438.32 15.97 o 3 6 1 680.38 708.41 23.10 o 4 6 1 3915.05 3949.73 68.94 o 5 6 1 787.07 796.71 36.85 o 6 6 1 27.18 14.34 11.89 o 7 6 1 74.54 73.56 18.18 o 8 6 1 406.25 242.56 56.08 o -7 7 1 836.87 815.34 48.72 o -6 7 1 470.19 499.02 38.80 o -5 7 1 533.34 540.50 35.38 o -4 7 1 605.94 618.31 49.15 o -3 7 1 5.04 7.03 6.78 o -2 7 1 393.08 386.53 20.98 o -1 7 1 2396.35 2318.70 54.58 o 0 7 1 4903.73 4574.68 89.17 o 1 7 1 2397.01 2395.29 49.22 o 2 7 1 364.68 377.82 18.77 o 3 7 1 3.76 2.91 6.25 o 4 7 1 556.84 546.35 29.30 o 5 7 1 529.36 570.19 43.32 o 6 7 1 508.95 527.43 40.16 o 7 7 1 843.56 973.95 59.90 o -7 8 1 77.97 69.34 44.96 o -6 8 1 75.76 109.75 23.10 o -5 8 1 226.78 217.49 28.05 o -4 8 1 400.65 403.04 35.36 o -3 8 1 3.06 6.43 11.02 o -2 8 1 1252.09 1229.78 69.98 o -1 8 1 447.81 431.55 25.77 o 0 8 1 120.11 123.46 13.77 o 1 8 1 438.58 412.41 25.09 o 2 8 1 1312.66 1299.02 42.05 o 3 8 1 4.18 7.56 8.63 o 4 8 1 431.30 478.53 32.55 o 5 8 1 223.28 242.06 31.83 o 6 8 1 66.71 77.34 22.57 o 7 8 1 81.68 43.31 37.86 o -6 9 1 365.86 380.04 43.75 o -5 9 1 275.22 251.74 30.33 o -4 9 1 11.46 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4 2 8.76 10.14 3.04 o 2 4 2 1775.68 1821.00 33.50 o 3 4 2 2370.27 2307.44 46.38 o 4 4 2 340.16 350.17 21.29 o 5 4 2 292.60 319.87 20.18 o 6 4 2 1730.81 1694.02 59.39 o 7 4 2 306.91 289.77 26.41 o 8 4 2 208.84 190.78 24.29 o -8 5 2 524.46 446.31 75.96 o -7 5 2 117.31 150.56 19.43 o -6 5 2 58.12 53.29 12.56 o -5 5 2 177.77 185.54 17.74 o -4 5 2 3541.53 3584.80 62.47 o -3 5 2 32.37 44.05 6.24 o -2 5 2 1238.28 1217.13 25.85 o -1 5 2 783.30 747.06 20.41 o 0 5 2 513.08 491.69 18.07 o 1 5 2 818.00 803.73 23.65 o 2 5 2 1310.27 1268.74 28.57 o 3 5 2 36.71 27.60 6.64 o 4 5 2 3547.82 3632.45 69.58 o 5 5 2 184.18 208.10 16.74 o 6 5 2 47.50 61.99 12.57 o 7 5 2 119.86 139.58 18.86 o 8 5 2 500.48 480.80 43.41 o -7 6 2 84.30 117.05 19.52 o -6 6 2 325.03 349.99 36.87 o -5 6 2 341.58 320.98 26.44 o -4 6 2 422.62 459.11 27.20 o -3 6 2 948.92 974.95 27.41 o -2 6 2 1438.20 1414.09 38.07 o -1 6 2 543.40 483.72 16.73 o 0 6 2 3360.80 3357.95 60.85 o 1 6 2 546.75 495.90 21.11 o 2 6 2 1343.30 1288.66 31.40 o 3 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