#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:30 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180897 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/37/2103707.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_2103707_Fobs loop_ _publ_author_name 'K\'alm\'an, Alajos' 'Argay, Gyula' 'F\'abi\'an, L\'aszl\'o' 'Bern\'ath, G\'abor' 'F\"ul\"op, Ferenc' _publ_section_title ; Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 539 _journal_page_last 550 _journal_volume 57 _journal_year 2001 _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 103.700 _cell_angle_gamma 90.000 _cell_length_a 11.6930 _cell_length_b 7.2250 _cell_length_c 7.9020 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7984 _cod_data_source_file de00111sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' BG1C C6,H11,N1,O2 P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.56 _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 0 995.48 786.57 27.42 o 2 0 0 1646.64 1355.24 54.85 o 3 0 0 683.46 582.73 25.69 o 4 0 0 1581.19 1446.30 33.78 o 5 0 0 571.00 504.55 20.32 o 6 0 0 210.56 178.79 2.43 o 7 0 0 34.05 40.05 0.41 o 8 0 0 10.66 12.49 0.75 o 9 0 0 64.15 54.87 1.73 o 10 0 0 189.00 182.65 2.53 o 11 0 0 134.87 130.49 1.07 o 12 0 0 11.89 12.49 0.45 o 13 0 0 36.84 39.82 0.55 o 14 0 0 14.95 16.25 0.29 o 1 1 0 3.83 4.22 0.25 o 2 1 0 350.70 306.22 2.91 o 3 1 0 471.57 423.13 3.36 o 4 1 0 1401.92 1155.85 15.73 o 5 1 0 377.80 353.58 2.77 o 6 1 0 0.19 0.06 0.21 o 7 1 0 159.82 140.56 1.01 o 8 1 0 2.49 2.66 0.50 o 9 1 0 264.64 246.80 3.18 o 10 1 0 63.58 61.33 0.73 o 11 1 0 0.01 0.31 0.12 o 12 1 0 38.51 39.92 0.59 o 13 1 0 36.55 36.38 1.95 o 14 1 0 3.51 3.51 0.16 o 0 2 0 857.12 980.83 5.53 o 1 2 0 1637.78 1755.80 65.28 o 2 2 0 419.41 423.49 10.56 o 3 2 0 0.17 0.13 0.18 o 4 2 0 727.47 669.57 38.02 o 5 2 0 113.48 98.97 2.86 o 6 2 0 11.34 10.82 0.21 o 7 2 0 7.29 8.79 1.36 o 8 2 0 298.05 287.59 6.07 o 9 2 0 356.68 345.61 6.65 o 11 2 0 18.91 18.22 0.43 o 12 2 0 0.02 0.02 0.15 o 13 2 0 0.34 0.46 0.17 o 1 3 0 454.80 526.71 14.68 o 2 3 0 789.86 848.73 31.03 o 3 3 0 80.34 67.08 2.43 o 4 3 0 325.39 363.53 6.56 o 5 3 0 820.65 783.33 23.29 o 6 3 0 156.22 150.17 5.78 o 7 3 0 61.94 56.77 0.59 o 8 3 0 4.39 4.90 2.42 o 9 3 0 116.52 107.15 0.99 o 10 3 0 3.36 3.24 0.20 o 11 3 0 0.27 0.14 0.14 o 12 3 0 1.31 0.79 0.36 o 13 3 0 0.23 0.11 0.20 o 0 4 0 359.81 367.76 3.70 o 1 4 0 144.03 137.02 4.04 o 2 4 0 86.53 87.53 1.43 o 3 4 0 0.42 0.41 0.22 o 4 4 0 1.30 1.56 0.20 o 5 4 0 31.40 37.52 1.25 o 6 4 0 26.83 18.90 0.78 o 7 4 0 9.35 7.65 0.78 o 8 4 0 111.02 106.44 1.70 o 9 4 0 45.83 46.38 0.65 o 11 4 0 6.93 6.38 0.64 o 12 4 0 1.72 1.66 0.20 o 1 5 0 40.80 46.57 0.51 o 2 5 0 23.32 19.37 0.47 o 3 5 0 111.90 111.80 4.23 o 4 5 0 264.41 269.33 5.10 o 5 5 0 5.38 6.18 0.24 o 6 5 0 1.54 1.62 0.16 o 7 5 0 0.24 0.06 0.56 o 8 5 0 1.89 1.25 0.16 o 9 5 0 77.37 79.90 4.36 o 10 5 0 9.40 8.43 0.45 o 0 6 0 350.00 348.98 3.45 o 1 6 0 2.28 2.70 0.22 o 2 6 0 24.20 26.80 0.47 o 3 6 0 20.21 19.45 0.43 o 4 6 0 4.49 4.62 0.24 o 5 6 0 25.13 21.61 0.47 o 6 6 0 0.26 0.11 0.56 o 7 6 0 50.65 46.04 3.07 o 8 6 0 2.93 3.14 0.20 o 9 6 0 3.11 3.12 0.18 o 10 6 0 13.40 14.43 0.32 o 1 7 0 29.97 32.60 0.55 o 2 7 0 6.34 6.01 0.25 o 3 7 0 10.58 10.99 0.45 o 4 7 0 8.50 9.16 0.31 o 5 7 0 81.61 81.19 3.10 o 6 7 0 16.51 16.16 1.00 o 7 7 0 0.14 0.06 0.16 o 8 7 0 0.14 0.11 0.25 o 9 7 0 0.02 0.14 0.20 o 0 8 0 13.09 11.97 0.45 o 1 8 0 39.15 42.86 0.59 o 2 8 0 7.48 7.32 0.24 o 3 8 0 7.48 8.60 0.50 o 4 8 0 6.95 7.01 0.31 o 5 8 0 8.77 6.86 0.28 o 6 8 0 6.54 5.87 0.20 o 1 9 0 9.20 8.46 0.24 o -14 1 1 10.12 8.41 0.34 o -13 1 1 2.51 3.28 0.28 o -12 1 1 14.15 11.97 0.50 o -11 1 1 10.88 10.47 0.45 o -10 1 1 226.93 224.25 2.31 o -9 1 1 74.15 73.05 1.00 o -8 1 1 303.27 284.54 2.71 o -7 1 1 500.47 486.24 4.58 o -6 1 1 4.14 4.68 0.17 o -5 1 1 138.10 126.29 1.29 o -4 1 1 97.96 92.59 0.95 o -3 1 1 822.49 746.23 5.00 o -2 1 1 642.80 584.36 3.91 o -1 1 1 2981.07 3157.36 9.32 o 0 1 1 22.30 17.65 0.17 o 1 1 1 7843.12 8224.73 68.92 o 2 1 1 267.96 232.27 1.89 o 4 1 1 1639.45 1660.21 9.40 o 5 1 1 455.65 438.85 3.72 o 7 1 1 44.07 37.59 0.61 o 8 1 1 56.20 55.25 0.84 o 9 1 1 34.91 31.77 0.73 o 10 1 1 31.61 31.99 0.73 o 11 1 1 12.70 13.42 0.50 o 12 1 1 11.92 10.47 0.45 o 13 1 1 21.28 21.07 0.50 o -14 2 1 1.52 1.56 0.17 o -13 2 1 0.61 0.84 0.17 o -12 2 1 15.80 14.09 0.50 o -11 2 1 32.55 35.11 0.78 o -10 2 1 14.00 15.70 0.56 o -9 2 1 84.23 84.53 1.17 o -8 2 1 189.86 170.90 1.69 o -7 2 1 0.00 0.17 0.33 o -6 2 1 3.09 3.17 0.17 o -5 2 1 919.53 821.30 7.42 o -4 2 1 28.94 20.80 0.34 o -3 2 1 76.98 85.57 0.84 o -2 2 1 52.56 54.08 0.56 o -1 2 1 3055.08 3450.91 11.92 o 0 2 1 421.96 460.54 3.95 o 1 2 1 354.91 402.27 3.85 o 2 2 1 279.77 288.03 2.51 o 3 2 1 106.51 103.50 1.01 o 4 2 1 4.25 4.56 0.17 o 5 2 1 76.35 96.77 0.95 o 6 2 1 0.48 0.61 0.11 o 8 2 1 269.23 257.64 2.54 o 9 2 1 1.13 1.23 0.17 o 10 2 1 97.30 92.91 1.29 o 11 2 1 20.50 21.44 0.67 o 12 2 1 15.25 16.60 0.50 o 13 2 1 10.22 11.42 0.39 o -13 3 1 0.00 0.06 0.33 o -12 3 1 5.87 5.51 0.34 o -11 3 1 2.95 3.17 0.28 o -10 3 1 12.97 14.31 0.56 o -9 3 1 3.83 4.73 0.34 o -8 3 1 70.69 61.59 0.95 o -7 3 1 60.70 57.55 0.84 o -6 3 1 28.49 30.76 0.56 o -5 3 1 30.34 30.55 0.50 o -4 3 1 228.26 240.37 2.37 o -3 3 1 120.95 131.16 1.40 o -2 3 1 280.59 315.98 2.95 o -1 3 1 216.84 226.96 2.43 o 0 3 1 81.03 92.65 0.95 o 2 3 1 288.69 321.06 3.12 o 4 3 1 37.16 36.75 0.56 o 5 3 1 13.43 12.03 0.34 o 6 3 1 17.33 22.61 0.56 o 7 3 1 0.49 0.06 0.17 o 9 3 1 10.86 9.58 0.45 o 10 3 1 2.05 2.12 0.28 o 11 3 1 0.20 0.34 0.17 o 12 3 1 2.92 3.51 0.28 o -13 4 1 3.99 4.45 0.28 o -12 4 1 0.00 0.06 0.28 o -11 4 1 26.20 25.24 0.67 o -10 4 1 10.51 10.35 0.45 o -9 4 1 19.93 21.89 0.61 o -7 4 1 41.53 36.07 0.78 o -6 4 1 70.37 61.87 0.89 o -5 4 1 124.30 110.78 1.12 o -4 4 1 6.17 7.29 0.28 o -3 4 1 9.41 13.20 0.34 o -2 4 1 124.31 140.69 1.51 o -1 4 1 621.13 656.27 1.34 o 0 4 1 58.70 66.79 0.73 o 1 4 1 125.28 135.61 1.35 o 2 4 1 132.39 152.95 1.63 o 3 4 1 126.18 131.51 1.34 o 4 4 1 84.97 99.44 1.06 o 5 4 1 24.21 25.46 0.61 o 6 4 1 95.15 92.19 1.18 o 7 4 1 0.95 0.56 0.17 o 8 4 1 99.44 99.30 1.34 o 9 4 1 23.66 25.63 0.73 o 10 4 1 81.22 81.58 1.23 o 11 4 1 8.36 8.19 0.39 o 12 4 1 0.59 0.11 0.34 o -12 5 1 14.67 15.26 0.45 o -11 5 1 10.02 9.91 0.39 o -10 5 1 29.36 26.25 0.67 o -9 5 1 73.13 77.18 1.23 o -8 5 1 10.67 11.80 0.50 o -7 5 1 120.79 107.90 1.40 o -6 5 1 22.89 23.34 0.61 o -5 5 1 4.63 5.79 0.34 o -4 5 1 3.13 3.90 0.28 o -3 5 1 4.30 4.29 0.28 o -1 5 1 2.30 1.84 0.17 o 1 5 1 48.43 53.33 0.84 o 2 5 1 16.33 13.87 0.45 o 3 5 1 70.86 84.71 1.06 o 5 5 1 17.45 18.49 0.61 o 6 5 1 0.26 0.39 0.17 o 7 5 1 45.10 38.25 0.84 o 8 5 1 44.46 46.67 1.00 o 9 5 1 1.35 1.50 0.22 o 10 5 1 22.47 25.07 0.67 o 11 5 1 0.05 0.17 0.11 o -10 6 1 0.08 0.06 0.33 o -9 6 1 0.74 0.06 0.39 o -8 6 1 1.35 0.45 0.56 o -7 6 1 8.86 9.46 0.45 o -6 6 1 13.04 11.69 0.45 o -5 6 1 133.73 130.92 1.51 o -4 6 1 24.44 21.23 0.61 o -3 6 1 168.47 173.38 1.74 o -2 6 1 177.51 181.20 1.74 o -1 6 1 152.15 153.47 1.63 o 0 6 1 127.43 133.81 1.51 o 1 6 1 225.31 223.75 2.25 o 2 6 1 5.30 6.34 0.34 o 3 6 1 145.21 159.35 1.74 o 4 6 1 16.74 15.54 0.56 o 5 6 1 0.00 0.11 0.67 o 6 6 1 0.08 0.22 0.22 o 7 6 1 17.09 18.21 0.61 o 8 6 1 10.14 11.86 0.45 o 9 6 1 4.51 4.01 0.28 o 10 6 1 6.18 5.01 0.28 o -9 7 1 0.02 0.06 0.33 o -8 7 1 6.94 6.74 0.34 o -7 7 1 8.10 9.02 0.39 o -6 7 1 86.04 79.77 1.12 o -5 7 1 7.74 6.79 0.39 o -4 7 1 4.61 3.73 0.34 o -3 7 1 4.61 4.45 0.34 o -2 7 1 39.86 39.92 0.84 o -1 7 1 81.30 79.72 1.17 o 0 7 1 46.51 47.12 0.95 o 1 7 1 44.45 44.17 0.89 o 2 7 1 3.75 3.73 0.34 o 3 7 1 2.88 2.95 0.28 o 4 7 1 7.90 7.07 0.39 o 5 7 1 2.56 2.45 0.22 o 6 7 1 24.50 22.46 0.61 o 7 7 1 23.59 24.74 0.61 o 8 7 1 2.11 2.56 0.22 o -6 8 1 12.59 12.03 0.39 o -5 8 1 0.16 0.06 0.34 o -4 8 1 29.74 27.09 0.67 o -3 8 1 1.15 0.89 0.17 o -2 8 1 5.37 5.34 0.34 o -1 8 1 3.72 3.90 0.28 o 0 8 1 1.38 1.62 0.22 o 1 8 1 2.22 2.39 0.22 o 2 8 1 6.23 6.46 0.39 o 3 8 1 9.59 10.02 0.39 o 4 8 1 25.36 26.19 0.61 o 5 8 1 2.67 2.12 0.22 o 6 8 1 32.71 31.25 0.61 o 0 9 1 1.08 0.56 0.17 o -14 0 2 5.47 5.79 0.34 o -13 0 2 73.57 71.29 1.06 o -12 0 2 5.07 4.84 0.34 o -11 0 2 9.24 10.13 0.45 o -10 0 2 5.62 4.34 0.28 o -9 0 2 66.96 55.38 0.89 o -8 0 2 39.79 31.17 0.61 o -7 0 2 346.91 343.70 0.70 o -6 0 2 2528.07 2511.96 13.95 o -5 0 2 38.25 44.59 0.50 o -4 0 2 2234.70 2490.65 11.29 o -3 0 2 1181.24 1227.92 6.92 o -2 0 2 201.63 228.54 1.82 o -1 0 2 212.10 229.95 1.71 o 0 0 2 1489.81 1549.32 6.62 o 1 0 2 803.26 751.81 4.70 o 2 0 2 1020.53 855.94 5.58 o 3 0 2 896.58 752.61 5.82 o 5 0 2 1203.58 1174.81 9.12 o 6 0 2 84.04 85.81 0.84 o 7 0 2 137.98 121.10 1.23 o 8 0 2 19.40 24.51 0.56 o 9 0 2 249.79 244.64 2.36 o 10 0 2 74.54 70.20 1.12 o 11 0 2 19.40 21.50 0.61 o 12 0 2 0.00 0.22 0.28 o 13 0 2 6.92 5.79 0.28 o -14 1 2 4.44 5.06 0.28 o -13 1 2 1.57 1.62 0.17 o -12 1 2 30.81 29.70 0.78 o -11 1 2 29.81 34.71 0.78 o -10 1 2 14.67 13.31 0.50 o -9 1 2 113.71 108.22 1.23 o -7 1 2 0.78 0.11 0.34 o -6 1 2 50.22 57.27 0.61 o -5 1 2 0.16 0.11 0.28 o -4 1 2 2443.78 2314.75 11.28 o -3 1 2 756.87 711.66 5.46 o -2 1 2 942.66 893.37 5.71 o -1 1 2 265.34 283.03 2.12 o 0 1 2 1459.15 1522.24 6.95 o 1 1 2 511.61 497.67 4.14 o 2 1 2 137.64 119.31 1.24 o 3 1 2 340.17 278.47 2.63 o 4 1 2 0.02 0.00 0.11 o 5 1 2 283.16 256.69 2.49 o 6 1 2 521.05 478.17 4.63 o 7 1 2 12.30 15.09 0.45 o 9 1 2 43.51 43.10 0.89 o 10 1 2 19.73 18.10 0.56 o 11 1 2 1.70 2.34 0.22 o 12 1 2 9.17 9.08 0.39 o 13 1 2 16.13 16.38 0.39 o -14 2 2 0.27 0.17 0.28 o -13 2 2 0.56 0.73 0.22 o -12 2 2 103.73 103.31 1.34 o -11 2 2 7.25 6.18 0.34 o -10 2 2 1.03 1.28 0.22 o -9 2 2 74.47 69.81 1.12 o -8 2 2 71.99 76.96 1.00 o -7 2 2 139.78 146.44 1.46 o -6 2 2 159.39 150.95 1.57 o -5 2 2 238.47 240.39 2.37 o -4 2 2 17.09 24.07 0.39 o -3 2 2 275.08 272.05 2.61 o -2 2 2 690.53 746.08 5.93 o -1 2 2 243.71 279.56 2.44 o 0 2 2 1370.33 1492.97 8.34 o 1 2 2 3348.65 4076.92 15.46 o 2 2 2 405.73 405.73 3.32 o 3 2 2 73.03 66.77 0.67 o 4 2 2 26.13 20.62 0.39 o 5 2 2 297.09 329.90 3.11 o 6 2 2 46.90 40.39 0.67 o 7 2 2 16.53 16.26 0.50 o 8 2 2 4.09 4.17 0.28 o 9 2 2 2.29 2.51 0.28 o 10 2 2 33.84 35.61 0.84 o 11 2 2 19.37 19.50 0.56 o 12 2 2 2.22 2.78 0.22 o -13 3 2 22.66 23.57 0.56 o -12 3 2 21.21 23.90 0.61 o -11 3 2 23.22 21.95 0.67 o -10 3 2 39.02 38.52 0.84 o -9 3 2 16.59 16.60 0.56 o -8 3 2 545.49 517.64 4.74 o -7 3 2 4.73 4.51 0.28 o -6 3 2 22.17 17.94 0.45 o -5 3 2 19.98 16.82 0.39 o -4 3 2 70.24 60.13 0.67 o -3 3 2 1638.37 1764.09 11.32 o -2 3 2 66.22 64.61 0.61 o -1 3 2 349.43 423.21 3.53 o 0 3 2 539.33 529.63 4.04 o 1 3 2 238.36 283.59 3.05 o 3 3 2 147.33 164.51 1.63 o 4 3 2 341.64 360.16 3.34 o 5 3 2 238.78 239.94 2.54 o 6 3 2 11.53 12.53 0.45 o 7 3 2 14.39 13.31 0.50 o 8 3 2 13.04 12.36 0.50 o 9 3 2 58.55 59.65 1.06 o 10 3 2 12.27 14.53 0.50 o 11 3 2 14.96 15.59 0.50 o 12 3 2 12.56 14.26 0.45 o -13 4 2 6.75 7.07 0.28 o -12 4 2 0.30 0.06 0.45 o -11 4 2 9.40 8.80 0.39 o -10 4 2 3.61 2.73 0.28 o -9 4 2 30.15 30.48 0.78 o -8 4 2 305.74 300.94 2.94 o -7 4 2 127.42 123.84 1.40 o -6 4 2 1.27 1.56 0.17 o -5 4 2 21.09 25.57 0.56 o -4 4 2 196.92 195.28 1.97 o -3 4 2 144.65 178.87 1.79 o -2 4 2 24.58 28.97 0.50 o 0 4 2 19.91 19.16 0.39 o 1 4 2 28.82 27.09 0.50 o 2 4 2 458.78 501.87 4.96 o 3 4 2 148.55 178.28 1.79 o 4 4 2 0.22 0.50 0.11 o 5 4 2 10.83 11.30 0.45 o 6 4 2 11.92 9.97 0.45 o 8 4 2 46.14 41.21 0.89 o 9 4 2 61.31 64.02 1.12 o 10 4 2 0.38 0.17 0.56 o 11 4 2 10.85 9.86 0.39 o -12 5 2 0.00 0.06 0.28 o -11 5 2 7.29 6.23 0.34 o -10 5 2 14.61 14.70 0.50 o -9 5 2 19.01 17.77 0.61 o -8 5 2 43.68 41.49 0.84 o -7 5 2 176.20 165.25 1.74 o -6 5 2 77.99 72.83 1.12 o -4 5 2 336.87 332.52 3.22 o -2 5 2 2.75 2.51 0.22 o -1 5 2 0.16 0.11 0.11 o 0 5 2 293.54 304.60 2.94 o 1 5 2 14.44 12.25 0.45 o 2 5 2 245.83 258.74 2.54 o 3 5 2 50.94 52.27 0.89 o 4 5 2 31.72 34.61 0.78 o 5 5 2 100.58 94.55 1.34 o 6 5 2 213.47 209.83 2.14 o 7 5 2 1.65 1.28 0.22 o 8 5 2 12.95 12.42 0.50 o 9 5 2 10.49 12.20 0.45 o 10 5 2 7.09 7.63 0.34 o -10 6 2 17.05 17.16 0.45 o -9 6 2 0.12 0.11 0.39 o -8 6 2 1.41 1.34 0.22 o -7 6 2 5.29 6.51 0.39 o -6 6 2 57.73 53.51 1.00 o -5 6 2 1.48 1.62 0.28 o -4 6 2 18.03 18.83 0.61 o -3 6 2 2.28 2.17 0.28 o -2 6 2 1.14 0.06 0.61 o -1 6 2 0.46 0.06 0.50 o 0 6 2 74.41 72.43 1.12 o 1 6 2 86.90 84.21 1.29 o 2 6 2 7.54 7.29 0.39 o 3 6 2 6.12 7.73 0.39 o 4 6 2 0.79 1.45 0.22 o 5 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