#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/52/2105295.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_2105295_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 107.704 _cell_angle_gamma 90.000 _cell_length_a 9.1241 _cell_length_b 9.0336 _cell_length_c 10.001 _exptl_crystal_F_000 406.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file gp50562asup5.hkl _[local]_cod_data_source_block 2a #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.12 _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 1 0 0 6938.59 7422.37 337.27 o 2 0 0 273.02 325.48 9.67 o 3 0 0 5643.25 6118.79 118.66 o 4 0 0 339.42 311.80 9.15 o 5 0 0 5227.99 5814.32 114.93 o 6 0 0 776.90 754.57 19.65 o 7 0 0 8.58 4.41 3.02 o 8 0 0 57.54 54.84 10.18 o 9 0 0 110.05 155.25 17.14 o 10 0 0 589.41 626.94 61.90 o 1 1 0 1290.83 1281.50 19.77 o 2 1 0 63.87 70.08 3.12 o 3 1 0 599.96 639.78 10.50 o 4 1 0 220.26 259.15 5.76 o 5 1 0 292.72 290.17 6.68 o 6 1 0 951.33 950.81 16.65 o 7 1 0 103.45 99.04 5.02 o 8 1 0 539.17 540.63 13.18 o 9 1 0 403.56 394.92 19.54 o 10 1 0 0.01 10.59 5.25 o 0 2 0 1957.58 1930.10 57.46 o 1 2 0 46.74 38.14 2.27 o 2 2 0 6125.56 6567.91 96.81 o 3 2 0 6401.50 6904.33 102.43 o 4 2 0 1765.94 1871.16 27.98 o 5 2 0 51.31 60.55 3.34 o 6 2 0 1.48 2.16 1.71 o 7 2 0 57.00 59.79 4.55 o 8 2 0 960.85 945.26 21.91 o 9 2 0 257.88 241.96 11.47 o 10 2 0 92.73 91.02 10.12 o 1 3 0 206.66 200.85 4.94 o 2 3 0 608.85 592.12 11.24 o 3 3 0 1102.65 1192.02 29.33 o 4 3 0 494.89 500.83 11.91 o 5 3 0 207.43 230.85 7.04 o 6 3 0 6.27 7.17 2.20 o 7 3 0 82.75 86.65 6.26 o 8 3 0 24.44 35.85 5.85 o 9 3 0 19.42 20.71 4.37 o 10 3 0 70.86 59.43 8.84 o 0 4 0 201.77 244.25 10.17 o 1 4 0 276.41 255.77 6.55 o 2 4 0 3132.69 3258.89 46.82 o 3 4 0 3327.73 3457.99 54.14 o 4 4 0 324.33 348.87 10.99 o 5 4 0 183.82 194.45 7.69 o 6 4 0 864.35 907.47 18.41 o 7 4 0 431.61 446.23 13.45 o 8 4 0 458.51 499.46 18.35 o 9 4 0 50.14 47.21 8.86 o 10 4 0 42.80 35.51 6.72 o 1 5 0 26.67 20.45 2.27 o 2 5 0 65.91 89.36 3.79 o 3 5 0 1809.49 1770.50 30.33 o 4 5 0 681.79 660.96 14.25 o 5 5 0 61.89 79.15 5.30 o 6 5 0 724.56 703.94 24.25 o 7 5 0 100.54 93.23 8.98 o 8 5 0 268.53 255.63 16.44 o 9 5 0 162.94 137.48 11.10 o 0 6 0 5745.83 5897.25 118.62 o 1 6 0 1452.24 1464.64 25.82 o 2 6 0 8.23 6.66 1.67 o 3 6 0 219.03 241.35 9.81 o 4 6 0 29.70 38.63 4.58 o 5 6 0 2394.90 2407.98 45.89 o 6 6 0 1828.45 1850.66 47.07 o 7 6 0 182.32 177.65 11.21 o 8 6 0 17.57 7.94 4.51 o 9 6 0 64.62 80.08 9.38 o 1 7 0 123.40 155.45 8.82 o 2 7 0 26.45 31.18 4.10 o 3 7 0 413.12 421.81 13.02 o 4 7 0 69.08 83.58 6.79 o 5 7 0 392.43 389.49 15.50 o 6 7 0 315.82 330.53 19.48 o 7 7 0 11.91 14.77 5.13 o 8 7 0 297.84 276.49 24.01 o 0 8 0 86.27 89.71 9.81 o 1 8 0 36.72 41.41 4.13 o 2 8 0 1321.73 1303.34 29.65 o 3 8 0 1933.88 1874.11 38.10 o 4 8 0 482.23 501.59 28.37 o 5 8 0 4.51 2.56 4.83 o 6 8 0 24.19 22.40 5.69 o 7 8 0 349.35 319.79 30.16 o 1 9 0 18.60 16.07 4.33 o 2 9 0 13.37 14.44 4.64 o 3 9 0 66.79 71.59 7.09 o 4 9 0 79.51 73.13 8.31 o 5 9 0 46.39 55.28 11.70 o 6 9 0 0.95 -6.72 6.72 o 0 10 0 136.56 139.20 18.76 o 1 10 0 47.51 59.35 8.00 o 2 10 0 412.39 433.06 24.47 o 3 10 0 300.05 310.22 17.49 o 4 10 0 193.18 184.04 18.61 o 5 10 0 44.06 37.23 8.42 o 1 11 0 214.02 238.77 18.22 o 2 11 0 60.29 68.22 9.68 o -11 1 1 47.07 42.43 7.95 o -10 1 1 251.77 232.48 13.09 o -9 1 1 99.48 109.59 6.91 o -8 1 1 77.31 93.05 5.96 o -7 1 1 312.29 322.47 8.38 o -6 1 1 201.18 198.99 6.10 o -5 1 1 922.69 820.42 14.61 o -4 1 1 8051.24 8425.47 115.65 o -3 1 1 3593.26 3610.93 50.46 o -2 1 1 6580.24 6913.84 126.49 o -1 1 1 172.90 188.56 3.84 o 0 1 1 2367.77 2412.96 38.71 o 1 1 1 8447.19 8677.94 128.97 o 2 1 1 100.83 108.18 4.63 o 3 1 1 153.19 146.02 4.93 o 4 1 1 119.48 106.22 3.73 o 5 1 1 2424.28 2413.36 42.35 o 6 1 1 1383.86 1415.12 23.02 o 7 1 1 177.83 195.75 8.83 o 8 1 1 3.19 5.35 2.99 o 9 1 1 370.25 420.69 18.75 o 10 1 1 403.40 465.95 21.03 o -10 2 1 21.31 21.00 4.76 o -9 2 1 88.22 97.40 7.26 o -8 2 1 421.22 437.57 12.92 o -7 2 1 229.38 237.20 8.41 o -6 2 1 2113.48 2081.45 32.18 o -5 2 1 28.80 26.28 2.44 o -4 2 1 1897.73 1931.39 30.96 o -3 2 1 989.86 1055.88 16.42 o -2 2 1 1191.50 1176.23 20.63 o -1 2 1 5237.53 5753.97 84.60 o 0 2 1 1949.01 1733.94 24.81 o 1 2 1 1108.22 1092.23 18.77 o 2 2 1 3533.37 4000.65 113.96 o 3 2 1 26.70 34.66 2.53 o 4 2 1 15.25 13.26 2.05 o 5 2 1 44.54 44.34 3.14 o 6 2 1 42.68 44.77 4.30 o 7 2 1 8.87 11.65 3.14 o 8 2 1 82.11 94.21 7.04 o 9 2 1 155.77 166.89 10.67 o 10 2 1 1.08 -1.91 7.05 o -10 3 1 0.43 -4.13 4.13 o -9 3 1 0.52 -1.54 3.60 o -8 3 1 901.66 909.52 24.16 o -7 3 1 1718.33 1687.01 30.18 o -6 3 1 911.52 943.18 18.40 o -5 3 1 0.86 1.58 1.31 o -4 3 1 133.75 147.56 4.61 o -3 3 1 1845.16 1793.73 26.97 o -2 3 1 5018.16 5073.16 75.90 o -1 3 1 2482.21 2462.46 38.08 o 0 3 1 308.82 336.01 6.98 o 1 3 1 1288.63 1345.12 20.34 o 2 3 1 6519.74 7183.87 137.61 o 3 3 1 4519.68 4807.56 83.08 o 4 3 1 716.71 771.79 21.33 o 5 3 1 1088.73 1179.43 23.43 o 6 3 1 16.33 21.28 3.69 o 7 3 1 1385.33 1395.45 29.09 o 8 3 1 1100.36 1215.26 30.10 o 9 3 1 441.79 487.02 16.72 o 10 3 1 24.75 24.56 8.16 o -10 4 1 10.57 8.52 5.43 o -9 4 1 77.62 85.69 7.77 o -8 4 1 155.65 169.54 10.22 o -7 4 1 16.97 22.14 3.90 o -6 4 1 34.55 40.75 3.96 o -5 4 1 15.63 23.97 2.82 o -4 4 1 324.99 303.64 9.37 o -3 4 1 1341.77 1298.31 22.54 o -2 4 1 59.98 68.43 3.83 o -1 4 1 3080.81 3033.05 47.11 o 0 4 1 3884.03 4085.31 57.93 o 1 4 1 4.34 10.98 1.79 o 2 4 1 1015.43 967.84 17.59 o 3 4 1 109.58 133.95 5.37 o 4 4 1 463.92 542.31 15.52 o 5 4 1 87.74 110.53 7.26 o 6 4 1 245.82 259.43 14.72 o 7 4 1 470.90 496.00 15.71 o 8 4 1 8.90 14.70 3.91 o 9 4 1 123.84 110.71 9.22 o -10 5 1 544.60 586.66 27.88 o -9 5 1 558.60 605.64 27.09 o -8 5 1 83.91 77.68 7.40 o -7 5 1 11.24 12.61 4.15 o -6 5 1 345.74 352.05 13.26 o -5 5 1 1647.90 1659.49 35.75 o -4 5 1 871.87 896.36 22.24 o -3 5 1 14.60 18.39 2.75 o -2 5 1 108.04 132.04 7.35 o -1 5 1 1920.66 1959.88 30.10 o 0 5 1 1724.92 1763.94 31.54 o 1 5 1 1092.51 1043.96 17.46 o 2 5 1 216.56 202.98 5.60 o 3 5 1 431.98 440.29 10.47 o 4 5 1 1735.07 1859.96 37.85 o 5 5 1 832.09 887.18 20.66 o 6 5 1 1071.89 1138.56 27.85 o 7 5 1 156.69 154.84 15.98 o 8 5 1 4.51 14.56 4.65 o 9 5 1 76.37 76.63 8.42 o -9 6 1 12.72 13.58 5.92 o -8 6 1 23.98 18.60 5.10 o -7 6 1 20.82 24.34 4.85 o -6 6 1 43.39 49.32 5.27 o -5 6 1 60.31 66.97 8.26 o -4 6 1 0.51 2.16 3.81 o -3 6 1 6.16 6.53 2.58 o -2 6 1 70.99 83.18 7.00 o -1 6 1 8.61 14.22 2.58 o 0 6 1 0.60 0.77 1.54 o 1 6 1 206.52 206.80 8.29 o 2 6 1 9.41 14.34 2.55 o 3 6 1 1.01 1.34 1.83 o 4 6 1 108.12 111.91 6.70 o 5 6 1 6.55 9.19 3.56 o 6 6 1 38.28 34.34 5.98 o 7 6 1 15.45 18.58 4.74 o 8 6 1 2.45 1.57 4.33 o -8 7 1 27.37 25.53 6.89 o -7 7 1 45.06 33.64 5.98 o -6 7 1 144.05 157.13 10.75 o -5 7 1 867.79 877.28 21.88 o -4 7 1 830.72 835.05 22.74 o -3 7 1 1.19 2.67 2.59 o -2 7 1 95.32 109.85 6.11 o -1 7 1 278.30 279.05 9.46 o 0 7 1 1058.68 1045.73 18.88 o 1 7 1 796.37 772.36 14.95 o 2 7 1 44.30 58.24 4.74 o 3 7 1 367.45 389.11 12.82 o 4 7 1 1279.01 1232.75 30.75 o 5 7 1 1430.59 1436.43 36.92 o 6 7 1 540.43 542.58 19.82 o 7 7 1 38.32 45.87 7.73 o 8 7 1 6.00 3.14 4.62 o -7 8 1 10.90 16.75 6.04 o -6 8 1 151.20 135.38 11.67 o -5 8 1 0.32 -2.12 3.42 o -4 8 1 105.06 110.37 8.42 o -3 8 1 349.54 337.09 13.12 o -2 8 1 26.70 32.36 4.66 o -1 8 1 881.36 832.14 17.92 o 0 8 1 419.52 428.09 11.31 o 1 8 1 117.42 144.16 9.64 o 2 8 1 445.94 439.05 13.97 o 3 8 1 20.24 18.96 4.80 o 4 8 1 313.67 341.72 18.93 o 5 8 1 0.72 -3.25 3.42 o 6 8 1 92.82 104.42 10.05 o 7 8 1 75.54 71.87 9.42 o -6 9 1 192.38 205.45 17.86 o -5 9 1 36.01 37.29 6.80 o -4 9 1 10.32 5.95 3.99 o -3 9 1 334.39 345.56 14.04 o -2 9 1 916.37 895.48 22.51 o -1 9 1 119.73 131.10 10.33 o 0 9 1 0.61 -1.14 3.68 o 1 9 1 249.00 256.10 13.10 o 2 9 1 1024.79 1019.12 27.27 o 3 9 1 1441.38 1448.74 44.07 o 4 9 1 435.32 431.47 18.26 o 5 9 1 2.44 4.84 4.26 o 6 9 1 18.80 23.20 5.54 o -5 10 1 96.95 93.52 10.06 o -4 10 1 123.35 118.45 11.54 o -3 10 1 322.98 345.97 16.57 o -2 10 1 4.23 4.20 6.64 o -1 10 1 258.42 313.15 21.17 o 0 10 1 30.75 31.79 8.04 o 1 10 1 395.74 417.62 18.01 o 2 10 1 424.62 422.82 26.12 o 3 10 1 4.58 0.33 5.20 o 4 10 1 209.13 181.06 14.68 o -2 11 1 37.04 39.97 18.19 o -1 11 1 253.14 296.79 20.34 o 0 11 1 614.10 664.36 33.08 o 1 11 1 429.09 453.26 28.39 o 2 11 1 8.80 -1.31 5.02 o -11 0 2 67.25 97.10 22.25 o -10 0 2 116.11 121.12 11.92 o -9 0 2 755.59 724.71 22.09 o -8 0 2 26.16 26.96 5.18 o -7 0 2 754.49 801.63 21.72 o -6 0 2 4356.31 4610.25 93.68 o -5 0 2 4185.79 4193.99 84.60 o -4 0 2 1109.52 939.18 21.78 o -3 0 2 3.10 3.98 1.53 o -2 0 2 1201.62 1293.70 26.94 o -1 0 2 4701.12 4716.52 91.17 o 0 0 2 1936.76 2068.74 41.03 o 1 0 2 7473.04 7543.12 145.07 o 2 0 2 6.91 13.90 2.10 o 3 0 2 129.86 112.95 7.93 o 4 0 2 35.44 49.90 4.99 o 5 0 2 4965.81 4876.58 114.85 o 6 0 2 2914.19 2871.49 71.79 o 7 0 2 519.80 492.09 18.50 o 8 0 2 33.91 49.49 10.95 o 9 0 2 5.26 -1.14 6.17 o 10 0 2 626.21 683.71 37.11 o -11 1 2 298.77 304.75 22.21 o -10 1 2 172.74 178.02 11.21 o -9 1 2 109.59 111.78 6.92 o -8 1 2 876.73 879.12 17.10 o -7 1 2 295.59 301.88 8.03 o -6 1 2 1951.47 1953.65 30.48 o -5 1 2 2658.73 2723.46 40.15 o -4 1 2 1.17 5.94 1.52 o -3 1 2 5364.50 5515.01 76.16 o -2 1 2 4484.34 4625.69 63.82 o -1 1 2 1018.46 951.13 16.51 o 0 1 2 411.67 404.41 7.93 o 1 1 2 18.80 19.49 2.84 o 2 1 2 280.95 279.08 10.31 o 3 1 2 11.19 6.71 1.55 o 4 1 2 1216.31 1148.28 21.86 o 5 1 2 40.41 39.72 2.76 o 6 1 2 0.48 10.48 2.22 o 7 1 2 146.44 165.62 8.40 o 8 1 2 0.27 -0.17 3.33 o 9 1 2 45.94 41.74 9.46 o 10 1 2 0.04 6.96 6.47 o -11 2 2 270.84 264.03 33.15 o -10 2 2 145.63 151.36 14.67 o -9 2 2 188.10 185.10 8.97 o -8 2 2 227.53 246.37 9.56 o -7 2 2 604.16 566.43 12.00 o -6 2 2 1074.27 1055.61 18.24 o -5 2 2 729.20 718.88 13.03 o -4 2 2 519.17 485.82 10.12 o -3 2 2 6801.19 7073.26 97.22 o -2 2 2 2279.90 2228.96 34.38 o -1 2 2 2986.82 3160.05 47.62 o 0 2 2 822.08 835.45 13.06 o 1 2 2 406.24 429.05 8.46 o 2 2 2 2382.88 2450.50 43.35 o 3 2 2 3621.06 3877.98 74.58 o 4 2 2 1195.55 1215.69 23.94 o 5 2 2 294.69 298.30 8.52 o 6 2 2 8.30 7.39 2.70 o 7 2 2 1016.05 1051.06 23.86 o 8 2 2 1000.90 1067.95 27.47 o 9 2 2 519.69 569.93 30.09 o 10 2 2 36.34 44.36 8.14 o -10 3 2 26.02 30.73 7.26 o -9 3 2 187.88 193.26 17.52 o -8 3 2 46.72 45.87 4.58 o -7 3 2 35.17 37.96 3.97 o -6 3 2 0.26 4.81 1.80 o -5 3 2 11.57 15.79 1.99 o -4 3 2 30.47 29.06 2.37 o -3 3 2 792.46 785.56 14.46 o -2 3 2 240.78 239.39 5.99 o -1 3 2 3.42 1.45 1.17 o 0 3 2 175.36 175.24 4.88 o 1 3 2 435.83 439.81 8.33 o 2 3 2 3.19 2.64 1.66 o 3 3 2 486.32 514.23 13.94 o 4 3 2 777.08 813.95 18.96 o 5 3 2 32.65 35.59 4.20 o 6 3 2 14.23 7.86 2.95 o 7 3 2 28.82 39.13 4.73 o 8 3 2 3.83 13.41 3.96 o 9 3 2 22.21 19.19 4.78 o -10 4 2 56.39 53.12 9.35 o -9 4 2 69.48 64.15 7.88 o -8 4 2 586.75 562.35 15.40 o -7 4 2 296.11 301.96 10.40 o -6 4 2 285.01 282.06 9.39 o -5 4 2 143.42 149.64 5.42 o -4 4 2 303.77 304.26 7.85 o -3 4 2 2681.92 2755.41 47.33 o -2 4 2 1288.80 1254.90 21.90 o -1 4 2 3834.17 3877.12 59.45 o 0 4 2 1130.29 1118.08 18.21 o 1 4 2 4.04 15.20 2.30 o 2 4 2 929.59 956.56 17.81 o 3 4 2 1168.33 1218.29 23.95 o 4 4 2 1619.88 1667.02 32.40 o 5 4 2 385.00 410.72 12.46 o 6 4 2 0.88 0.84 2.57 o 7 4 2 696.45 734.49 26.82 o 8 4 2 447.69 503.28 32.28 o 9 4 2 189.79 198.47 22.63 o -10 5 2 13.30 11.16 5.84 o -9 5 2 250.95 266.79 15.94 o -8 5 2 660.13 641.99 22.06 o -7 5 2 134.85 133.55 8.47 o -6 5 2 902.96 853.18 19.86 o -5 5 2 581.09 598.04 15.05 o -4 5 2 1.76 8.27 2.08 o -3 5 2 208.35 220.42 7.98 o -2 5 2 7.50 8.97 2.03 o -1 5 2 853.63 824.78 14.76 o 0 5 2 15.25 19.16 2.24 o 1 5 2 185.08 164.23 8.71 o 2 5 2 325.43 310.48 9.12 o 3 5 2 7.44 13.43 2.48 o 4 5 2 242.26 248.41 12.30 o 5 5 2 4.67 5.19 2.98 o 6 5 2 27.04 33.19 4.88 o 7 5 2 126.87 127.44 12.64 o 8 5 2 3.67 5.95 4.39 o 9 5 2 91.79 90.70 9.25 o -9 6 2 498.91 529.65 25.55 o -8 6 2 232.15 233.20 24.21 o -7 6 2 1.19 6.29 3.41 o -6 6 2 167.23 177.00 12.47 o -5 6 2 751.87 742.75 18.63 o -4 6 2 1337.46 1326.33 30.22 o -3 6 2 18.03 21.16 3.04 o -2 6 2 429.31 429.94 11.01 o -1 6 2 773.97 757.50 15.89 o 0 6 2 5463.33 5651.19 80.60 o 1 6 2 5177.18 5187.24 80.04 o 2 6 2 578.15 578.56 13.22 o 3 6 2 80.63 95.70 6.48 o 4 6 2 94.17 111.92 7.42 o 5 6 2 1611.72 1691.10 35.11 o 6 6 2 911.40 911.61 28.58 o 7 6 2 30.40 22.56 6.25 o 8 6 2 120.10 118.96 9.97 o -8 7 2 378.53 347.07 25.31 o -7 7 2 0.77 -3.43 3.43 o -6 7 2 383.66 402.45 13.51 o -5 7 2 633.82 594.84 16.43 o -4 7 2 0.14 3.23 2.71 o -3 7 2 522.37 466.71 12.10 o -2 7 2 420.09 398.85 11.03 o -1 7 2 16.05 14.57 3.40 o 0 7 2 609.22 582.59 16.38 o 1 7 2 23.31 19.22 3.22 o 2 7 2 350.35 355.10 10.36 o 3 7 2 123.01 117.59 8.97 o 4 7 2 111.48 110.83 9.16 o 5 7 2 355.80 367.86 19.30 o 6 7 2 109.85 108.63 9.84 o 7 7 2 123.56 127.39 11.67 o -8 8 2 88.50 92.27 10.37 o -7 8 2 180.47 170.49 13.19 o -6 8 2 58.09 46.31 6.87 o -5 8 2 5.07 2.74 3.67 o -4 8 2 171.67 192.92 14.14 o -3 8 2 1394.66 1357.60 29.79 o -2 8 2 970.76 965.45 20.44 o -1 8 2 271.15 287.59 10.60 o 0 8 2 1.67 -0.68 2.66 o 1 8 2 542.83 532.39 16.98 o 2 8 2 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