#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/52/2105297.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_2105297_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 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 104.454 _cell_angle_gamma 90.000 _cell_length_a 9.6640 _cell_length_b 9.4026 _cell_length_c 10.0228 _exptl_crystal_F_000 550.00 _reflns_d_resolution_high 0.6988 _[local]_cod_data_source_file gp50562csup7.hkl _[local]_cod_data_source_block 2c #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.90 _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 19141.98 20147.92 324.75 o 3 0 0 4311.21 4413.70 107.05 o 4 0 0 19386.41 19009.45 341.13 o 5 0 0 14249.72 14698.23 289.32 o 6 0 0 7053.90 6948.64 178.74 o 7 0 0 2666.70 2786.00 120.95 o 8 0 0 9832.38 10084.30 250.80 o 9 0 0 7088.83 7172.95 337.75 o 10 0 0 909.78 1048.98 141.88 o 11 0 0 3584.03 3636.84 395.72 o 12 0 0 158.13 195.59 123.07 o 1 1 0 6485.27 7068.06 85.25 o 2 1 0 4.47 12.20 6.81 o 3 1 0 29273.37 30284.53 340.67 o 4 1 0 689.84 709.19 41.86 o 5 1 0 17227.29 17003.74 229.86 o 6 1 0 6956.53 6876.11 174.41 o 7 1 0 2473.61 2445.34 82.92 o 8 1 0 5110.01 5039.13 198.73 o 9 1 0 784.60 785.49 102.64 o 10 1 0 2811.02 2642.03 161.42 o 11 1 0 391.10 365.72 72.88 o 12 1 0 1331.23 1237.49 118.24 o 0 2 0 4100.40 4506.62 87.13 o 1 2 0 21.42 26.10 6.16 o 2 2 0 36061.53 38208.07 412.98 o 3 2 0 11585.54 11882.95 156.64 o 4 2 0 553.35 483.49 28.91 o 5 2 0 18.93 31.03 12.06 o 6 2 0 6507.06 6269.31 123.02 o 7 2 0 2660.00 2660.91 87.47 o 8 2 0 938.50 965.33 69.24 o 9 2 0 1126.53 1036.15 94.44 o 10 2 0 1119.14 1147.72 103.59 o 11 2 0 3080.03 2726.71 170.15 o 12 2 0 29.54 28.48 38.31 o 1 3 0 8478.43 8722.92 115.76 o 2 3 0 825.45 810.71 32.77 o 3 3 0 6925.57 7030.36 106.62 o 4 3 0 2266.97 2348.27 61.43 o 5 3 0 2432.42 2389.99 70.07 o 6 3 0 1627.68 1746.60 67.97 o 7 3 0 2227.98 2156.28 83.47 o 8 3 0 1897.82 2026.14 103.31 o 9 3 0 293.28 323.20 66.68 o 10 3 0 505.44 533.93 73.65 o 11 3 0 1.10 5.56 33.50 o 12 3 0 611.99 400.11 176.15 o 0 4 0 213.94 181.45 27.93 o 1 4 0 1405.09 1384.72 57.71 o 2 4 0 3490.35 3573.03 66.63 o 3 4 0 1030.07 1170.59 45.43 o 4 4 0 974.29 965.18 43.98 o 5 4 0 296.64 326.37 46.38 o 6 4 0 1527.27 1592.60 70.57 o 7 4 0 506.56 555.06 41.25 o 8 4 0 16.46 25.48 27.40 o 9 4 0 147.20 149.46 40.79 o 10 4 0 75.82 21.74 30.13 o 11 4 0 341.81 301.12 59.60 o 12 4 0 37.17 97.58 40.61 o 1 5 0 1149.65 1089.12 36.20 o 2 5 0 328.64 377.68 25.66 o 3 5 0 4394.12 4214.11 83.82 o 4 5 0 1012.33 935.58 45.51 o 5 5 0 1120.42 1148.18 57.12 o 6 5 0 473.10 471.05 40.15 o 7 5 0 435.68 505.35 47.87 o 8 5 0 1375.04 1500.09 87.14 o 9 5 0 155.83 105.06 31.84 o 10 5 0 133.29 72.55 60.43 o 11 5 0 34.49 44.25 35.36 o 12 5 0 216.58 217.77 54.91 o 0 6 0 16850.95 17043.96 311.62 o 1 6 0 2794.57 2790.23 63.14 o 2 6 0 2616.89 2555.57 65.21 o 3 6 0 409.66 391.38 29.40 o 4 6 0 4681.70 4607.48 98.09 o 5 6 0 1765.19 1856.12 72.34 o 6 6 0 601.81 681.75 46.42 o 7 6 0 36.98 53.31 20.03 o 8 6 0 2841.21 2895.91 146.56 o 9 6 0 2717.37 2985.28 140.87 o 10 6 0 62.96 40.35 37.88 o 11 6 0 488.10 582.33 76.30 o 1 7 0 9699.50 9420.42 188.51 o 2 7 0 44.62 35.37 21.80 o 3 7 0 12272.80 12306.72 195.51 o 4 7 0 940.30 990.73 52.31 o 5 7 0 9737.03 9636.09 177.61 o 6 7 0 5670.11 6049.08 134.46 o 7 7 0 2579.53 2855.90 111.74 o 8 7 0 2356.22 2498.28 117.84 o 9 7 0 662.69 568.64 74.63 o 10 7 0 2441.86 2809.17 285.14 o 11 7 0 323.77 618.32 135.77 o 0 8 0 11350.02 11196.23 313.37 o 1 8 0 83.84 30.15 22.22 o 2 8 0 12493.01 12202.00 374.09 o 3 8 0 3623.43 3540.95 121.79 o 4 8 0 2253.71 2224.14 106.86 o 5 8 0 436.51 480.85 50.48 o 6 8 0 4610.91 4517.78 171.30 o 7 8 0 3678.84 3792.22 203.68 o 8 8 0 920.84 1068.35 107.43 o 9 8 0 1177.70 1518.46 135.19 o 10 8 0 1477.84 1677.83 211.89 o 1 9 0 5298.15 5437.51 159.06 o 2 9 0 2.92 21.73 18.71 o 3 9 0 5761.45 5841.57 169.95 o 4 9 0 1185.19 1226.07 110.64 o 5 9 0 4585.23 4454.01 159.53 o 6 9 0 1617.27 1752.37 110.17 o 7 9 0 1805.39 1726.03 133.44 o 8 9 0 2073.36 2217.70 161.87 o 9 9 0 450.42 568.45 82.80 o 0 10 0 5323.79 5568.56 237.35 o 1 10 0 723.28 718.15 91.63 o 2 10 0 2812.21 2884.88 130.13 o 3 10 0 237.68 210.19 36.93 o 4 10 0 3863.18 3952.05 183.65 o 5 10 0 1532.11 1509.37 110.55 o 6 10 0 420.84 416.04 77.63 o 7 10 0 179.04 236.89 129.50 o 8 10 0 1343.70 1701.79 286.90 o 1 11 0 690.48 844.56 105.62 o 2 11 0 19.68 -37.30 37.30 o 3 11 0 499.16 507.69 75.69 o 4 11 0 73.23 144.75 50.63 o 5 11 0 211.04 222.85 66.18 o 6 11 0 320.36 203.00 151.56 o 7 11 0 293.14 351.24 151.17 o 0 12 0 55.65 77.57 73.90 o 1 12 0 247.03 247.82 69.47 o 2 12 0 69.00 23.26 52.87 o 3 12 0 66.19 72.64 52.78 o 4 12 0 56.99 88.31 54.20 o 5 12 0 39.96 36.06 62.66 o 1 13 0 312.10 362.48 165.81 o -13 1 1 318.52 361.12 90.24 o -12 1 1 888.10 810.55 125.18 o -11 1 1 154.03 242.36 53.63 o -10 1 1 3.59 20.29 24.90 o -9 1 1 871.18 898.39 71.67 o -8 1 1 3240.88 3211.11 130.87 o -7 1 1 581.02 573.25 39.57 o -6 1 1 186.73 204.11 23.23 o -5 1 1 1156.70 1040.06 46.40 o -4 1 1 20778.78 20641.17 253.16 o -3 1 1 4352.25 4158.53 73.92 o 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3063.95 3132.63 95.28 o 7 2 1 2851.33 2883.61 111.70 o 8 2 1 4061.54 4006.98 155.13 o 9 2 1 173.32 133.65 38.74 o 10 2 1 2056.40 1801.52 133.06 o 11 2 1 43.06 31.58 69.91 o 12 2 1 1282.34 1246.40 120.05 o -12 3 1 224.06 242.87 56.62 o -11 3 1 2856.40 2852.37 171.63 o -10 3 1 3466.85 3343.84 175.73 o -9 3 1 983.45 960.09 87.21 o -8 3 1 1897.95 1954.31 89.75 o -7 3 1 4053.34 3981.68 121.30 o -6 3 1 21196.63 21112.20 285.32 o -5 3 1 13.11 21.38 10.39 o -4 3 1 6716.57 6737.85 107.65 o -3 3 1 807.40 830.58 34.34 o -2 3 1 30483.57 31672.98 380.86 o -1 3 1 6946.39 6794.88 93.36 o 0 3 1 13658.91 14355.62 197.57 o 1 3 1 11.25 5.83 6.24 o 2 3 1 34242.98 36259.80 404.21 o 3 3 1 14597.77 14896.02 197.29 o 4 3 1 4527.78 4289.01 148.34 o 5 3 1 6699.10 6322.10 114.70 o 6 3 1 3124.69 3138.89 96.17 o 7 3 1 10098.17 10343.89 191.93 o 8 3 1 640.13 725.94 64.54 o 9 3 1 1928.85 1864.70 120.50 o 10 3 1 584.19 574.77 75.68 o 11 3 1 4665.88 5000.52 239.86 o 12 3 1 284.44 225.52 55.05 o -12 4 1 2245.24 2519.88 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3533.45 84.54 o -4 5 1 20692.36 21089.99 271.49 o -3 5 1 406.90 383.52 28.40 o -2 5 1 8676.64 8390.58 126.65 o -1 5 1 1116.99 1162.92 50.20 o 0 5 1 24180.58 24286.22 318.65 o 1 5 1 2777.47 2782.48 83.10 o 2 5 1 9062.12 8999.19 134.50 o 3 5 1 1223.33 1346.47 55.90 o 4 5 1 13752.91 14358.88 216.08 o 5 5 1 10323.38 10262.78 170.37 o 6 5 1 1477.78 1460.46 67.73 o 7 5 1 1888.69 1973.96 88.94 o 8 5 1 2197.06 2401.09 118.87 o 9 5 1 5676.83 5773.79 244.92 o 10 5 1 17.12 44.06 55.35 o 11 5 1 1686.38 1774.73 135.82 o 12 5 1 75.80 66.08 73.60 o -12 6 1 536.64 569.34 91.94 o -11 6 1 549.94 714.19 83.06 o -10 6 1 1185.43 1271.66 123.55 o -9 6 1 1907.57 2049.49 120.33 o -8 6 1 232.99 226.26 42.74 o -7 6 1 2513.04 2747.07 114.93 o -6 6 1 479.44 507.37 41.04 o -5 6 1 4970.79 4927.98 112.21 o -4 6 1 398.78 387.97 31.46 o -3 6 1 6164.54 5977.82 108.59 o -2 6 1 726.41 796.09 36.58 o -1 6 1 9066.55 8665.06 159.15 o 0 6 1 513.70 553.80 36.42 o 1 6 1 9255.80 9296.29 144.66 o 2 6 1 3947.58 3945.84 84.96 o 3 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