#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/52/2105294.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_2105294_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 8.1264 _cell_length_b 11.867 _cell_length_c 13.727 _exptl_crystal_F_000 892.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file gp50561csup4.hkl _[local]_cod_data_source_block 1c #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1c in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.68 _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 169479.70 196247.52 7187.65 o 4 0 0 85842.87 86149.49 3233.89 o 6 0 0 33973.05 32862.75 1308.21 o 8 0 0 11389.77 11882.80 725.35 o 10 0 0 2181.40 2641.86 614.64 o 1 1 0 131.09 132.14 13.20 o 2 1 0 4.58 19.45 15.24 o 3 1 0 1927.19 2140.57 154.84 o 4 1 0 2401.73 2297.01 116.33 o 5 1 0 8963.62 8988.47 300.70 o 6 1 0 3852.64 3771.19 218.44 o 7 1 0 2697.78 2447.98 163.25 o 8 1 0 1946.12 1907.19 171.28 o 9 1 0 1879.98 1940.81 201.59 o 10 1 0 1759.17 2006.73 436.73 o 0 2 0 15545.19 19945.17 1244.71 o 1 2 0 23094.28 29702.70 1205.79 o 2 2 0 29950.31 31765.97 845.74 o 3 2 0 42978.35 43789.07 1256.40 o 4 2 0 2051.43 2030.75 108.49 o 5 2 0 18542.69 18379.35 539.17 o 6 2 0 1194.52 1004.04 88.60 o 7 2 0 8188.91 7676.96 383.61 o 8 2 0 1724.59 1728.10 184.94 o 9 2 0 4639.14 4559.80 327.09 o 10 2 0 55.79 -57.57 139.61 o 1 3 0 548.56 620.64 33.37 o 2 3 0 2208.91 2177.15 89.86 o 3 3 0 2834.84 3092.94 141.82 o 4 3 0 474.92 486.39 50.73 o 5 3 0 2960.89 3188.05 157.20 o 6 3 0 55.32 118.67 42.85 o 7 3 0 7233.58 7164.84 360.46 o 8 3 0 35.53 0.46 60.77 o 9 3 0 1876.74 2020.28 269.41 o 0 4 0 18912.40 22968.03 1377.38 o 1 4 0 36049.77 38523.01 1301.53 o 2 4 0 11933.99 11760.71 385.96 o 3 4 0 24427.06 23713.30 709.72 o 4 4 0 5978.96 5810.36 214.42 o 5 4 0 12506.64 12124.02 389.32 o 6 4 0 2848.44 2750.00 171.19 o 7 4 0 1935.67 1842.13 182.63 o 8 4 0 4603.39 4099.43 418.23 o 9 4 0 31.75 -43.62 90.18 o 1 5 0 82.30 127.32 22.72 o 2 5 0 4528.92 4693.52 209.72 o 3 5 0 5777.73 5725.57 246.59 o 4 5 0 16098.48 15923.20 538.76 o 5 5 0 6609.52 6388.47 274.45 o 6 5 0 14857.95 15377.80 526.30 o 7 5 0 7549.96 7295.55 415.41 o 8 5 0 12950.72 13188.24 698.25 o 9 5 0 4515.95 4961.72 497.00 o 0 6 0 6121.36 6524.02 372.28 o 1 6 0 258.57 298.10 71.60 o 2 6 0 9496.94 10931.60 542.79 o 3 6 0 28.49 49.12 40.21 o 4 6 0 3122.88 3167.37 173.32 o 5 6 0 220.29 186.22 64.49 o 6 6 0 181.03 185.07 67.53 o 7 6 0 527.61 414.72 101.57 o 8 6 0 7.52 -24.67 69.95 o 9 6 0 1292.04 1416.32 204.09 o 1 7 0 565.09 586.44 54.66 o 2 7 0 692.97 833.38 92.82 o 3 7 0 284.01 209.82 67.34 o 4 7 0 2307.02 2083.09 166.88 o 5 7 0 104.02 143.90 57.98 o 6 7 0 5341.85 4833.08 291.68 o 7 7 0 40.06 30.53 64.98 o 8 7 0 3761.85 3649.83 320.19 o 0 8 0 15763.13 15220.00 913.04 o 1 8 0 1878.84 2080.93 143.16 o 2 8 0 2133.77 1998.70 140.26 o 3 8 0 785.39 729.10 99.23 o 4 8 0 2173.38 2077.82 224.00 o 5 8 0 799.50 682.75 107.59 o 6 8 0 1518.79 1605.48 163.97 o 7 8 0 342.63 150.15 85.41 o 8 8 0 2020.98 2205.56 247.51 o 1 9 0 1046.36 1044.25 124.39 o 2 9 0 457.31 384.59 79.77 o 3 9 0 2054.45 2124.46 179.99 o 4 9 0 1533.81 1607.02 159.70 o 5 9 0 3694.63 3206.79 234.20 o 6 9 0 804.90 765.36 120.50 o 7 9 0 7368.77 7034.37 438.89 o 8 9 0 1332.02 2291.97 581.15 o 0 10 0 1932.50 1778.64 220.90 o 1 10 0 32458.39 34027.27 1144.02 o 2 10 0 1854.10 1734.59 161.88 o 3 10 0 30898.12 31881.56 1291.85 o 4 10 0 3694.70 3675.09 257.70 o 5 10 0 14949.48 15122.92 635.71 o 6 10 0 488.08 524.22 106.41 o 7 10 0 5100.13 4567.33 402.17 o 1 11 0 11.20 -6.43 58.75 o 2 11 0 1473.94 1105.71 171.97 o 3 11 0 33.38 31.46 73.90 o 4 11 0 562.65 422.80 99.97 o 5 11 0 421.80 376.33 105.08 o 6 11 0 1062.88 944.59 146.65 o 0 12 0 11323.44 11342.67 996.65 o 1 12 0 5238.95 4620.21 331.52 o 2 12 0 7220.98 6887.58 427.49 o 3 12 0 6000.90 5716.73 373.79 o 4 12 0 6877.58 6729.16 395.78 o 5 12 0 3643.61 3115.59 256.77 o 1 13 0 120.35 29.11 104.31 o 2 13 0 10.61 -41.20 79.97 o 3 13 0 44.86 -102.38 108.73 o 4 13 0 84.65 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2159.89 123.22 o 0 3 1 9910.06 11223.51 390.67 o 1 3 1 2160.33 2164.36 96.11 o 2 3 1 4750.16 5087.88 250.84 o 3 3 1 3023.44 2956.80 177.48 o 4 3 1 3616.79 3592.87 171.61 o 5 3 1 7137.58 7090.49 279.24 o 6 3 1 3360.31 3469.19 180.10 o 7 3 1 6244.26 6592.52 452.81 o 8 3 1 186.32 154.67 75.65 o 9 3 1 4065.27 3873.06 331.53 o -9 4 1 4736.50 4737.49 375.43 o -8 4 1 72.76 0.54 80.92 o -7 4 1 9656.77 9644.37 434.71 o -6 4 1 1776.32 1809.01 143.87 o -5 4 1 28241.64 27613.23 781.48 o -4 4 1 5507.69 5493.95 191.09 o -3 4 1 29281.48 28620.92 796.17 o -2 4 1 13892.31 14733.40 458.36 o -1 4 1 52639.07 61970.96 3105.95 o 0 4 1 21392.04 24704.39 915.76 o 1 4 1 52757.50 62652.67 1985.87 o 2 4 1 13386.03 14106.88 521.01 o 3 4 1 29702.58 28980.00 859.28 o 4 4 1 5556.56 5197.21 270.27 o 5 4 1 28088.06 27819.13 844.38 o 6 4 1 2066.28 1990.78 163.97 o 7 4 1 9558.70 10125.37 415.51 o 8 4 1 112.25 -74.07 76.46 o 9 4 1 4768.38 4610.49 368.76 o -9 5 1 1923.99 2055.01 240.92 o -8 5 1 278.30 -76.36 182.12 o -7 5 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