#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012815.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_2012815_Fobs loop_ _publ_author_name 'Tamazyan, Rafael' 'Karapetyan, Harutyun' 'Martirosyan, Ashot' 'Hovhannesyan, Vahagn' 'Gasparyan, Sahak' _publ_section_title ; 1-Substituted derivatives of 2-phenylpyrrolidine-2-carboxamide ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o386 _journal_page_last o388 _journal_volume 58 _journal_year 2002 _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 91.976 _cell_angle_gamma 90.000 _cell_length_a 12.6649 _cell_length_b 12.2143 _cell_length_c 9.3453 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file gg1113IIIsup3.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' rt in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 133.34 _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 0 924.93 815.73 7.40 o 2 0 0 1401.49 1194.91 12.43 o 3 0 0 406.88 319.95 2.27 o 4 0 0 77.20 84.39 1.41 o 5 0 0 36.89 46.86 1.24 o 6 0 0 2973.98 2862.41 33.62 o 7 0 0 292.82 266.24 3.30 o 8 0 0 69.62 70.64 1.98 o 9 0 0 87.19 73.60 1.89 o 10 0 0 4.27 8.00 0.56 o 11 0 0 2.30 3.32 0.56 o 12 0 0 33.17 33.31 1.13 o 13 0 0 151.57 146.22 3.81 o 14 0 0 20.95 14.28 0.87 o 15 0 0 90.81 101.07 3.10 o 1 1 0 3190.06 3183.22 19.17 o 2 1 0 233.54 247.95 1.71 o 3 1 0 7947.19 7156.80 43.58 o 4 1 0 60.76 49.66 1.13 o 5 1 0 12.84 9.78 0.31 o 6 1 0 925.94 905.71 5.53 o 7 1 0 39.22 42.89 1.30 o 8 1 0 110.49 119.85 2.43 o 9 1 0 48.74 48.16 1.47 o 10 1 0 54.34 51.89 1.58 o 11 1 0 1.93 -0.45 1.30 o 12 1 0 198.75 197.95 4.10 o 13 1 0 24.02 22.37 0.93 o 14 1 0 2.98 1.97 0.79 o 15 1 0 15.46 18.31 1.01 o 0 2 0 139.01 116.53 1.15 o 1 2 0 4239.95 4306.13 27.47 o 2 2 0 33.84 29.94 0.76 o 3 2 0 244.98 286.22 2.35 o 4 2 0 180.13 199.19 2.19 o 5 2 0 608.97 546.26 3.97 o 6 2 0 231.13 217.95 2.79 o 7 2 0 804.07 872.66 5.97 o 8 2 0 119.56 116.88 2.43 o 9 2 0 494.34 494.27 5.20 o 10 2 0 30.98 31.65 0.96 o 11 2 0 3.40 3.44 0.59 o 12 2 0 125.78 132.97 3.47 o 13 2 0 26.73 24.15 0.90 o 14 2 0 56.72 57.73 1.78 o 1 3 0 186.73 181.68 1.80 o 2 3 0 35.80 35.51 0.93 o 3 3 0 65.49 79.47 1.39 o 4 3 0 690.01 711.70 4.40 o 5 3 0 88.53 104.03 1.92 o 6 3 0 457.58 498.14 4.33 o 7 3 0 94.11 112.52 2.34 o 8 3 0 464.03 467.97 4.86 o 9 3 0 1.50 0.65 0.51 o 10 3 0 158.32 162.69 3.42 o 11 3 0 187.41 181.33 3.79 o 12 3 0 2.53 3.21 0.65 o 13 3 0 80.78 76.83 2.20 o 14 3 0 9.90 9.89 0.84 o 0 4 0 1667.91 1765.20 6.41 o 1 4 0 2392.54 2302.03 25.08 o 2 4 0 12.66 8.17 0.28 o 3 4 0 184.68 160.96 2.16 o 4 4 0 100.24 99.20 1.81 o 5 4 0 645.27 720.29 5.08 o 6 4 0 79.43 86.61 1.98 o 7 4 0 107.61 113.82 2.40 o 8 4 0 151.18 156.53 3.03 o 9 4 0 26.22 27.50 0.85 o 10 4 0 4.79 4.22 0.59 o 11 4 0 54.59 58.64 1.72 o 12 4 0 2.95 3.80 0.70 o 13 4 0 3.75 6.53 0.79 o 14 4 0 0.08 0.73 1.72 o 1 5 0 11.06 13.72 0.42 o 2 5 0 325.99 315.03 3.06 o 3 5 0 2843.94 3200.96 34.98 o 4 5 0 30.35 36.00 1.01 o 5 5 0 463.32 492.06 4.44 o 6 5 0 786.46 826.63 6.04 o 7 5 0 98.25 90.18 2.34 o 8 5 0 3.25 2.87 0.48 o 9 5 0 162.95 158.92 3.31 o 10 5 0 225.90 221.29 4.05 o 11 5 0 207.62 196.06 4.13 o 12 5 0 56.91 57.85 1.66 o 13 5 0 40.71 45.43 1.32 o 14 5 0 6.43 9.29 0.84 o 0 6 0 33.00 49.80 1.47 o 1 6 0 99.82 113.10 2.06 o 2 6 0 737.06 840.21 5.51 o 3 6 0 68.14 65.55 1.78 o 4 6 0 72.30 92.03 2.06 o 5 6 0 87.78 89.86 2.15 o 6 6 0 49.94 48.17 1.38 o 7 6 0 5.90 4.76 0.51 o 8 6 0 59.66 55.45 1.64 o 9 6 0 9.07 7.60 0.65 o 10 6 0 157.59 147.50 3.53 o 11 6 0 0.01 -1.55 1.55 o 12 6 0 11.31 12.48 0.84 o 13 6 0 0.11 0.62 1.69 o 1 7 0 122.06 104.82 2.18 o 2 7 0 17.93 20.91 0.56 o 3 7 0 188.10 191.25 3.00 o 4 7 0 23.44 28.86 0.87 o 5 7 0 521.62 545.24 5.29 o 6 7 0 11.82 12.70 0.59 o 7 7 0 202.03 208.14 3.68 o 8 7 0 41.34 47.47 1.38 o 9 7 0 75.39 78.42 2.37 o 10 7 0 99.93 97.65 2.62 o 11 7 0 7.09 9.80 0.76 o 12 7 0 9.64 9.15 0.82 o 13 7 0 4.63 8.25 0.87 o 0 8 0 612.59 556.40 5.17 o 1 8 0 49.71 43.21 1.33 o 2 8 0 155.05 168.44 2.94 o 3 8 0 336.15 329.39 4.18 o 4 8 0 77.06 67.76 1.86 o 5 8 0 10.54 10.17 0.56 o 6 8 0 0.58 -0.28 1.24 o 7 8 0 3.66 1.18 0.59 o 8 8 0 13.76 19.27 0.79 o 9 8 0 293.62 317.69 5.13 o 10 8 0 0.45 -1.01 1.52 o 11 8 0 1.79 1.72 0.68 o 12 8 0 0.74 0.25 0.76 o 1 9 0 0.13 0.90 0.48 o 2 9 0 0.01 -1.27 1.27 o 3 9 0 139.57 133.05 3.00 o 4 9 0 311.35 288.06 4.34 o 5 9 0 28.65 28.26 0.82 o 6 9 0 0.08 0.54 0.56 o 7 9 0 44.12 41.83 1.21 o 8 9 0 0.08 -1.15 1.55 o 9 9 0 30.34 36.35 1.13 o 10 9 0 23.38 23.55 0.96 o 11 9 0 0.25 0.84 0.73 o 0 10 0 495.70 481.30 5.62 o 1 10 0 3.74 2.70 0.62 o 2 10 0 5.24 6.11 0.65 o 3 10 0 4.99 6.42 0.65 o 4 10 0 43.38 46.96 1.35 o 5 10 0 29.37 26.83 0.85 o 6 10 0 39.04 37.20 1.18 o 7 10 0 145.77 149.30 3.76 o 8 10 0 6.55 4.90 0.76 o 9 10 0 2.96 4.11 0.73 o 10 10 0 9.92 11.04 0.84 o 1 11 0 859.62 849.11 7.96 o 2 11 0 105.84 103.29 3.11 o 3 11 0 87.82 85.86 2.45 o 4 11 0 0.14 0.03 0.62 o 5 11 0 64.65 56.45 1.64 o 6 11 0 57.65 56.47 1.69 o 7 11 0 16.15 13.60 0.82 o 8 11 0 0.95 -1.61 1.61 o 9 11 0 0.80 0.73 1.75 o 0 12 0 50.28 57.28 1.58 o 1 12 0 102.83 86.90 2.71 o 2 12 0 16.96 19.01 0.85 o 3 12 0 8.38 9.43 0.79 o 4 12 0 48.83 44.09 1.38 o 5 12 0 17.05 16.39 0.90 o 6 12 0 3.14 2.87 0.76 o 7 12 0 0.53 -1.75 1.75 o 8 12 0 24.90 29.21 1.07 o 1 13 0 37.99 40.69 1.18 o 2 13 0 1.99 2.93 0.73 o 3 13 0 19.05 20.87 0.90 o 4 13 0 73.93 72.70 2.20 o 5 13 0 2.11 3.15 0.82 o 6 13 0 5.64 4.84 0.79 o 0 14 0 0.22 0.45 1.66 o 1 14 0 0.99 -0.08 1.80 o 2 14 0 68.36 68.57 2.03 o 3 14 0 2.32 2.03 0.84 o -14 1 1 32.49 33.42 1.07 o -13 1 1 0.01 -1.01 1.52 o -12 1 1 49.30 49.70 1.55 o -11 1 1 126.79 127.47 3.22 o -10 1 1 4.73 4.42 0.54 o -9 1 1 1.98 1.72 0.48 o -8 1 1 0.51 -0.84 0.84 o -7 1 1 120.33 126.82 2.35 o -6 1 1 76.09 68.90 1.67 o -5 1 1 826.88 823.25 4.83 o -4 1 1 976.40 941.02 4.68 o -3 1 1 35.00 46.05 1.02 o -2 1 1 11888.58 10942.02 53.44 o -1 1 1 4672.19 4711.39 27.42 o 0 1 1 1140.55 1124.30 7.84 o 1 1 1 5900.79 6143.84 32.68 o 2 1 1 2.47 0.79 0.17 o 3 1 1 1.76 0.42 0.20 o 4 1 1 1045.89 930.16 4.72 o 5 1 1 1218.86 1274.95 6.11 o 6 1 1 313.43 289.49 3.19 o 7 1 1 2.39 2.53 0.34 o 8 1 1 994.41 944.54 6.74 o 9 1 1 533.28 548.60 5.46 o 10 1 1 30.02 29.03 0.85 o 11 1 1 87.58 81.35 2.37 o 12 1 1 156.22 146.29 3.59 o 13 1 1 44.09 40.05 1.18 o 14 1 1 37.40 37.99 1.21 o -14 2 1 25.83 27.21 0.99 o -13 2 1 2.72 5.83 0.70 o -12 2 1 7.87 6.00 0.70 o -11 2 1 253.80 255.38 4.31 o -10 2 1 46.29 45.28 1.35 o -9 2 1 328.64 335.47 4.32 o -8 2 1 87.22 90.05 2.23 o -7 2 1 30.80 30.78 0.96 o -6 2 1 102.32 100.07 1.95 o -5 2 1 19.78 21.73 0.62 o -4 2 1 178.22 164.26 2.05 o -3 2 1 6669.99 6583.07 43.95 o -2 2 1 97.05 73.40 1.16 o -1 2 1 18.02 16.05 0.48 o 0 2 1 786.03 816.31 6.08 o 1 2 1 11710.98 11879.44 56.07 o 2 2 1 6847.92 6938.87 42.07 o 3 2 1 2470.81 2339.46 24.18 o 4 2 1 131.24 132.17 1.87 o 5 2 1 1361.52 1322.79 6.40 o 6 2 1 46.80 49.91 1.50 o 7 2 1 102.26 118.16 2.29 o 8 2 1 133.72 125.83 2.57 o 9 2 1 269.92 268.12 3.92 o 10 2 1 10.29 10.03 0.62 o 11 2 1 106.62 108.15 2.99 o 12 2 1 36.53 37.68 1.16 o 13 2 1 43.50 41.68 1.35 o 14 2 1 53.66 56.63 1.78 o -14 3 1 4.39 5.07 0.79 o -13 3 1 2.40 1.21 0.70 o -12 3 1 23.86 26.23 0.87 o -11 3 1 195.38 185.04 3.93 o -10 3 1 193.81 183.52 3.62 o -9 3 1 38.42 41.52 1.24 o -8 3 1 26.35 25.81 0.73 o -7 3 1 157.67 160.35 2.72 o -6 3 1 10.12 3.01 0.34 o -5 3 1 1661.64 1739.82 7.69 o -4 3 1 5.16 7.58 0.31 o -3 3 1 332.10 325.78 2.81 o -2 3 1 40.88 41.17 1.04 o -1 3 1 1916.18 1898.47 20.61 o 0 3 1 1749.55 1718.18 13.67 o 1 3 1 1380.56 1305.97 5.07 o 2 3 1 428.32 444.40 3.07 o 3 3 1 1395.94 1308.03 5.73 o 4 3 1 3.41 5.94 0.31 o 5 3 1 196.64 209.15 2.67 o 6 3 1 49.73 47.28 1.33 o 7 3 1 461.42 449.55 4.46 o 8 3 1 12.69 14.79 0.54 o 9 3 1 3.38 3.29 0.51 o 10 3 1 79.65 70.51 2.14 o 11 3 1 0.29 -0.42 0.59 o 12 3 1 8.55 8.31 0.76 o 13 3 1 62.54 65.83 2.06 o 14 3 1 41.72 41.65 1.18 o -14 4 1 17.51 19.41 0.96 o -13 4 1 3.64 0.90 1.83 o -12 4 1 67.62 70.61 2.20 o -11 4 1 65.78 73.66 2.31 o -10 4 1 145.67 130.76 3.19 o -9 4 1 20.33 18.93 0.70 o -8 4 1 693.81 719.80 6.21 o -7 4 1 13.96 11.21 0.48 o -6 4 1 600.40 616.42 5.06 o -5 4 1 6.29 12.14 0.45 o -4 4 1 1557.22 1629.38 7.33 o -3 4 1 458.75 480.97 3.69 o -2 4 1 440.35 497.93 3.57 o -1 4 1 284.86 271.71 2.55 o 0 4 1 3227.23 3323.43 21.95 o 1 4 1 246.55 257.13 2.51 o 2 4 1 357.26 370.32 3.10 o 3 4 1 479.96 514.00 3.83 o 4 4 1 952.39 1018.33 5.78 o 5 4 1 1.44 1.13 0.31 o 6 4 1 379.38 381.79 4.02 o 7 4 1 56.88 53.12 1.55 o 8 4 1 1.03 4.48 0.48 o 9 4 1 29.39 31.34 0.99 o 10 4 1 24.79 22.32 0.73 o 11 4 1 2.35 0.06 1.49 o 12 4 1 76.68 79.20 2.28 o 13 4 1 2.67 3.69 0.73 o 14 4 1 2.20 2.87 0.82 o -14 5 1 2.69 2.17 0.76 o -13 5 1 2.78 2.06 0.79 o -12 5 1 2.81 0.08 1.75 o -11 5 1 0.29 -1.44 1.44 o -10 5 1 0.08 0.56 1.30 o -9 5 1 172.41 145.69 3.25 o -8 5 1 52.34 58.06 1.86 o -7 5 1 28.17 36.89 1.10 o -6 5 1 65.00 63.75 1.89 o -5 5 1 154.86 172.82 2.72 o -4 5 1 1382.05 1441.41 7.30 o -3 5 1 139.15 145.34 2.29 o -2 5 1 851.81 864.45 5.18 o -1 5 1 488.68 508.08 3.86 o 0 5 1 238.47 210.90 4.77 o 1 5 1 775.62 757.58 4.73 o 2 5 1 302.86 330.12 3.20 o 3 5 1 15.73 29.11 0.90 o 4 5 1 585.81 627.83 4.81 o 5 5 1 308.80 321.51 3.64 o 6 5 1 294.74 299.09 3.70 o 7 5 1 62.19 58.40 1.69 o 8 5 1 167.92 165.07 3.17 o 9 5 1 4.79 5.66 0.59 o 10 5 1 24.03 24.93 0.82 o 11 5 1 117.95 118.41 3.39 o 12 5 1 34.30 37.42 1.13 o 13 5 1 100.90 98.84 3.05 o 14 5 1 1.97 1.72 0.82 o -13 6 1 26.42 25.38 1.01 o -12 6 1 40.17 35.34 1.04 o -11 6 1 11.98 10.82 0.76 o -10 6 1 0.27 0.14 1.32 o -9 6 1 60.00 56.48 1.80 o -8 6 1 267.15 273.51 4.20 o -7 6 1 53.50 61.70 1.83 o -6 6 1 1.27 2.53 0.42 o -5 6 1 228.31 264.66 3.52 o -4 6 1 9.09 7.91 0.42 o -3 6 1 94.41 110.94 2.18 o -2 6 1 112.81 120.63 2.21 o -1 6 1 383.70 370.01 3.63 o 0 6 1 1055.25 1080.17 4.35 o 1 6 1 1314.97 1375.54 6.99 o 2 6 1 1675.23 1674.61 7.94 o 3 6 1 25.91 31.46 1.01 o 4 6 1 1.04 2.59 0.37 o 5 6 1 0.21 -0.87 0.87 o 6 6 1 332.00 311.13 3.98 o 7 6 1 13.92 16.76 0.62 o 8 6 1 63.28 61.49 1.92 o 9 6 1 48.30 42.26 1.30 o 10 6 1 50.00 58.27 1.78 o 11 6 1 1.78 1.52 0.68 o 12 6 1 53.09 55.96 1.80 o 13 6 1 8.45 10.59 0.84 o -13 7 1 15.22 14.59 0.99 o -12 7 1 77.92 82.21 2.51 o -11 7 1 0.49 0.70 1.63 o -10 7 1 31.49 33.95 1.04 o -9 7 1 23.51 20.20 0.82 o -8 7 1 88.45 99.37 2.85 o -7 7 1 289.82 286.39 4.28 o -6 7 1 109.59 117.19 2.68 o -5 7 1 91.67 88.69 2.29 o -4 7 1 439.22 440.25 4.60 o -3 7 1 106.55 112.30 2.37 o -2 7 1 175.34 174.82 2.86 o -1 7 1 119.00 121.48 2.38 o 0 7 1 0.06 0.12 0.31 o 1 7 1 23.95 27.93 0.82 o 2 7 1 195.75 183.76 2.89 o 3 7 1 59.32 68.28 1.95 o 4 7 1 129.19 128.53 2.60 o 5 7 1 229.34 221.59 3.46 o 6 7 1 58.48 51.61 1.49 o 7 7 1 13.62 13.15 0.65 o 8 7 1 40.87 31.12 0.87 o 9 7 1 88.91 94.47 2.48 o 10 7 1 16.61 19.52 0.82 o 11 7 1 97.43 101.15 2.88 o 12 7 1 7.60 6.70 0.82 o 13 7 1 0.07 0.56 1.77 o -12 8 1 5.35 4.93 0.82 o -11 8 1 3.26 0.25 1.72 o -10 8 1 88.58 89.01 2.68 o -9 8 1 55.05 51.00 1.58 o -8 8 1 65.12 59.73 1.80 o -7 8 1 32.37 37.03 1.18 o -6 8 1 5.15 5.91 0.59 o -5 8 1 12.22 10.79 0.59 o -4 8 1 166.03 170.38 3.25 o -3 8 1 295.83 300.59 4.03 o -2 8 1 48.69 51.80 1.58 o -1 8 1 164.84 151.94 2.83 o 0 8 1 170.84 173.85 3.30 o 1 8 1 161.40 147.17 2.83 o 2 8 1 79.90 73.90 2.17 o 3 8 1 64.22 61.93 1.78 o 4 8 1 202.90 222.84 3.60 o 5 8 1 23.96 24.18 0.70 o 6 8 1 8.30 10.17 0.59 o 7 8 1 0.17 -0.31 1.32 o 8 8 1 21.07 21.64 0.79 o 9 8 1 158.80 145.47 3.65 o 10 8 1 0.06 -0.31 1.61 o 11 8 1 3.58 3.10 0.79 o 12 8 1 0.01 -0.82 1.69 o -11 9 1 1.75 2.51 0.76 o -10 9 1 7.37 6.73 0.79 o -9 9 1 27.36 28.12 0.93 o -8 9 1 183.06 183.35 3.99 o -7 9 1 11.22 4.93 0.65 o -6 9 1 309.43 327.89 4.88 o -5 9 1 9.61 12.22 0.68 o -4 9 1 20.66 24.68 0.76 o -3 9 1 91.15 87.90 2.23 o -2 9 1 2.87 2.82 0.54 o -1 9 1 207.88 197.42 3.51 o 0 9 1 215.26 197.62 2.43 o 1 9 1 291.47 289.90 4.15 o 2 9 1 8.93 7.41 0.56 o 3 9 1 617.14 566.05 5.84 o 4 9 1 48.25 49.45 1.49 o 5 9 1 7.99 8.48 0.65 o 6 9 1 12.53 14.08 0.70 o 7 9 1 299.49 278.59 4.68 o 8 9 1 46.82 42.11 1.27 o 9 9 1 0.87 -0.93 1.72 o 10 9 1 3.04 3.13 0.76 o 11 9 1 4.93 5.89 0.82 o -10 10 1 1.26 0.17 1.86 o -9 10 1 4.50 3.97 0.76 o -8 10 1 2.21 -1.63 1.63 o -7 10 1 9.01 8.98 0.73 o -6 10 1 147.21 130.13 3.39 o -5 10 1 7.84 7.80 0.68 o -4 10 1 217.31 221.54 4.10 o -3 10 1 970.30 956.45 8.07 o -2 10 1 3.91 2.14 0.62 o -1 10 1 174.45 159.53 3.45 o 0 10 1 158.87 164.61 2.44 o 1 10 1 494.86 492.34 5.70 o 2 10 1 1012.19 965.99 8.00 o 3 10 1 4.52 4.25 0.65 o 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