#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202077.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_2202077_Fobs loop_ _publ_author_name 'Low, John Nicolson' 'Cobo, Justo' 'Insuasty, Braulio' 'Insuasty, Henry' 'D\'iaz, Emilso' 'Escobar, Henry' _publ_section_title ; 1-Chloroacetyl-2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o603 _journal_page_last o605 _journal_volume 59 _journal_year 2003 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.344 _cell_angle_gamma 90.000 _cell_length_a 31.7081 _cell_length_b 7.8174 _cell_length_c 15.4208 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7755 _[local]_cod_data_source_file na6218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 024 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.65 _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, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 1 -19 148.64 82.88 157.22 o 3 1 -19 113.10 165.10 185.54 o 5 1 -19 73.26 139.67 157.35 o 7 1 -19 89.84 101.58 114.15 o 9 1 -19 33.08 85.90 81.02 o 11 1 -19 120.61 162.37 55.45 o 13 1 -19 65.93 74.38 79.99 o 15 1 -19 1.36 48.48 67.21 o 17 1 -19 298.38 515.24 110.98 o 19 1 -19 11.79 44.71 67.41 o 4 2 -19 227.89 201.43 145.07 o 6 2 -19 126.51 100.78 81.53 o 8 2 -19 25.70 172.93 81.52 o 10 2 -19 99.44 392.38 102.16 o 12 2 -19 39.21 28.82 202.69 o 14 2 -19 240.22 251.31 85.02 o 16 2 -19 92.78 208.55 71.87 o -6 0 -18 1031.35 1295.59 201.57 o -4 0 -18 400.73 287.03 172.27 o -2 0 -18 12.94 28.61 114.43 o 0 0 -18 472.50 570.66 142.81 o 2 0 -18 555.11 313.12 113.91 o 4 0 -18 549.75 426.17 141.96 o 6 0 -18 51.47 101.26 70.52 o 8 0 -18 232.10 231.83 120.18 o 10 0 -18 420.09 332.85 91.05 o 12 0 -18 56.39 58.18 70.10 o 14 0 -18 654.37 720.80 103.20 o 16 0 -18 546.98 694.67 211.80 o 18 0 -18 277.79 325.21 91.55 o 20 0 -18 27.79 57.79 86.97 o 22 0 -18 541.48 368.05 135.80 o 24 0 -18 866.58 1245.79 165.66 o -5 1 -18 397.08 389.07 130.06 o -3 1 -18 75.05 121.19 89.70 o -1 1 -18 827.14 772.49 121.56 o 1 1 -18 34.04 0.00 80.81 o 3 1 -18 0.68 -113.86 113.86 o 5 1 -18 164.69 128.23 80.62 o 7 1 -18 662.10 652.48 109.59 o 9 1 -18 2.78 28.81 60.84 o 11 1 -18 602.59 729.77 163.24 o 13 1 -18 246.28 309.28 59.61 o 15 1 -18 3.52 37.08 69.20 o 17 1 -18 48.92 105.91 53.69 o 19 1 -18 982.49 1043.22 155.86 o 21 1 -18 11.87 36.09 53.50 o 23 1 -18 390.91 307.92 58.18 o -4 2 -18 36.02 -72.16 102.05 o -2 2 -18 57.03 -75.59 100.42 o 0 2 -18 85.33 131.19 89.97 o 2 2 -18 124.28 57.51 81.32 o 4 2 -18 2.02 28.77 69.09 o 6 2 -18 10.15 57.50 81.32 o 8 2 -18 159.53 143.84 81.43 o 10 2 -18 141.50 95.25 59.34 o 12 2 -18 4.06 0.02 67.00 o 14 2 -18 2.36 97.18 67.33 o 16 2 -18 81.78 90.80 60.34 o 18 2 -18 69.85 0.07 174.80 o 20 2 -18 77.78 19.54 67.76 o 22 2 -18 48.95 49.87 60.56 o -1 3 -18 25.96 35.48 90.84 o 1 3 -18 49.73 113.06 102.70 o 3 3 -18 68.14 19.42 90.85 o 5 3 -18 270.51 261.61 82.23 o 7 3 -18 354.65 310.93 91.07 o 9 3 -18 0.91 -14.59 82.52 o 11 3 -18 404.63 413.97 97.60 o 13 3 -18 353.75 351.48 91.57 o 15 3 -18 57.71 68.20 67.50 o 17 3 -18 76.67 127.17 91.56 o 19 3 -18 48.39 -14.72 83.04 o 6 4 -18 188.85 125.40 85.55 o 8 4 -18 100.28 102.86 83.11 o 10 4 -18 145.09 173.81 105.57 o 12 4 -18 198.67 91.74 163.95 o -11 1 -17 38.28 76.84 89.98 o -9 1 -17 10.02 0.00 90.11 o -7 1 -17 34.64 144.15 81.62 o -5 1 -17 721.72 695.64 122.16 o -3 1 -17 224.47 286.86 89.58 o -1 1 -17 390.71 557.80 101.08 o 1 1 -17 100.61 40.76 68.39 o 3 1 -17 1.83 -22.79 47.34 o 5 1 -17 45.67 49.17 41.82 o 7 1 -17 714.01 751.78 128.86 o 9 1 -17 140.35 57.08 85.83 o 11 1 -17 290.07 264.63 88.27 o 13 1 -17 75.73 187.30 81.42 o 15 1 -17 170.35 230.10 54.51 o 17 1 -17 81.81 87.96 44.01 o 19 1 -17 147.34 190.65 58.64 o 21 1 -17 833.72 982.60 100.99 o 23 1 -17 138.62 125.94 55.95 o 25 1 -17 59.44 61.42 75.64 o 27 1 -17 11.56 -14.67 55.40 o -8 2 -17 222.63 72.32 187.56 o -6 2 -17 14.92 72.11 81.62 o -4 2 -17 62.40 118.48 230.30 o -2 2 -17 50.13 129.49 81.32 o 0 2 -17 260.60 215.50 101.01 o 2 2 -17 222.08 251.48 129.76 o 4 2 -17 382.23 426.21 89.72 o 6 2 -17 215.28 309.34 101.86 o 8 2 -17 20.49 71.88 60.99 o 10 2 -17 7.86 31.56 54.30 o 12 2 -17 364.22 337.61 71.65 o 14 2 -17 45.67 31.83 54.83 o 16 2 -17 557.20 485.58 77.82 o 18 2 -17 17.93 87.33 102.42 o 20 2 -17 47.41 144.13 67.28 o 22 2 -17 19.57 18.71 55.01 o 24 2 -17 43.43 77.02 42.07 o 26 2 -17 165.58 152.80 51.42 o -7 3 -17 9.88 -75.57 129.59 o -5 3 -17 399.17 238.32 96.91 o -3 3 -17 408.46 324.27 111.28 o -1 3 -17 129.28 212.85 172.24 o 1 3 -17 22.64 49.80 145.33 o 3 3 -17 205.10 406.26 82.13 o 5 3 -17 226.75 219.30 205.44 o 7 3 -17 9.55 -24.94 72.81 o 9 3 -17 5.82 -54.30 70.15 o 11 3 -17 50.56 50.43 46.88 o 13 3 -17 153.13 252.71 75.53 o 15 3 -17 219.28 395.17 72.49 o 17 3 -17 4.39 -38.28 60.58 o 19 3 -17 369.60 474.39 82.06 o 21 3 -17 191.06 233.84 95.92 o 23 3 -17 176.94 54.34 70.23 o -2 4 -17 7.92 -36.72 75.85 o 0 4 -17 167.87 169.52 207.43 o 2 4 -17 67.55 84.92 91.92 o 4 4 -17 281.93 377.12 98.40 o 6 4 -17 14.52 92.52 70.86 o 8 4 -17 325.44 350.32 76.30 o 10 4 -17 246.69 176.50 83.23 o 12 4 -17 22.08 63.27 72.66 o 14 4 -17 255.31 215.78 60.20 o 16 4 -17 19.42 -26.33 60.11 o 18 4 -17 23.66 118.11 70.88 o 20 4 -17 40.82 141.44 72.84 o 5 5 -17 167.20 318.32 76.82 o 7 5 -17 45.72 -14.69 83.49 o 9 5 -17 8.92 55.06 74.81 o 11 5 -17 155.47 150.49 120.45 o -14 0 -16 385.94 374.02 143.94 o -12 0 -16 929.33 865.49 173.21 o -10 0 -16 824.59 808.74 173.20 o -8 0 -16 1260.58 750.64 173.27 o -6 0 -16 2621.28 2855.78 404.04 o -4 0 -16 1172.05 860.87 143.48 o -2 0 -16 2453.77 2173.72 257.77 o 0 0 -16 978.82 881.35 142.31 o 2 0 -16 979.75 1105.00 141.74 o 4 0 -16 206.63 169.68 84.69 o 6 0 -16 1332.05 1416.76 170.15 o 8 0 -16 366.32 141.94 56.66 o 10 0 -16 1253.56 1537.72 170.58 o 12 0 -16 43.24 40.77 86.54 o 14 0 -16 815.94 1054.93 103.52 o 16 0 -16 806.17 856.57 112.24 o 18 0 -16 2524.84 2805.77 216.70 o 20 0 -16 1117.96 840.21 144.90 o 22 0 -16 2978.62 3995.61 321.51 o 24 0 -16 1073.00 1232.74 140.09 o 26 0 -16 767.53 605.45 115.36 o 28 0 -16 747.17 739.81 124.04 o 30 0 -16 604.41 483.44 112.08 o -13 1 -16 105.48 76.80 90.05 o -11 1 -16 158.29 275.81 116.16 o -9 1 -16 275.85 216.50 101.44 o -7 1 -16 502.46 549.06 96.11 o -5 1 -16 135.05 158.22 81.33 o -3 1 -16 201.74 128.92 81.03 o -1 1 -16 561.42 634.30 109.61 o 1 1 -16 206.17 117.83 71.10 o 3 1 -16 221.57 121.71 68.19 o 5 1 -16 631.12 599.04 141.69 o 7 1 -16 81.84 86.25 49.76 o 9 1 -16 78.00 82.38 47.88 o 11 1 -16 513.58 557.22 68.67 o 13 1 -16 108.77 200.18 129.46 o 15 1 -16 324.56 325.60 145.08 o 17 1 -16 403.95 528.21 82.06 o 19 1 -16 212.69 228.76 91.82 o 21 1 -16 123.60 189.71 53.77 o 23 1 -16 268.89 300.04 76.37 o 25 1 -16 259.42 160.02 53.67 o 27 1 -16 71.97 40.21 91.41 o 29 1 -16 138.36 219.95 53.31 o -12 2 -16 61.23 3.12 90.05 o -10 2 -16 591.30 449.11 102.30 o -8 2 -16 678.45 648.69 122.75 o -6 2 -16 41.61 -20.52 69.43 o -4 2 -16 104.02 129.64 100.99 o -2 2 -16 1080.88 971.30 144.75 o 0 2 -16 4.07 14.38 60.79 o 2 2 -16 322.89 243.43 81.04 o 4 2 -16 117.25 170.15 43.45 o 6 2 -16 194.03 122.63 41.70 o 8 2 -16 1116.51 1071.89 119.01 o 10 2 -16 141.52 112.63 37.24 o 12 2 -16 60.35 45.10 50.87 o 14 2 -16 254.97 266.32 60.20 o 16 2 -16 1.59 -51.45 57.19 o 18 2 -16 1192.58 1174.42 101.94 o 20 2 -16 52.34 56.07 55.08 o 22 2 -16 43.55 62.98 53.87 o 24 2 -16 550.67 599.50 139.20 o 26 2 -16 734.86 628.39 135.11 o 28 2 -16 65.91 -4.17 42.74 o -11 3 -16 168.41 278.65 96.74 o -9 3 -16 163.05 248.32 90.72 o -7 3 -16 61.76 163.29 100.13 o -5 3 -16 382.23 387.15 90.75 o -3 3 -16 194.15 206.89 157.94 o -1 3 -16 266.73 509.74 162.39 o 1 3 -16 31.44 157.40 69.66 o 3 3 -16 148.24 161.80 69.81 o 5 3 -16 20.23 95.50 69.94 o 7 3 -16 30.40 -41.26 41.26 o 9 3 -16 28.62 81.36 48.37 o 11 3 -16 41.13 20.92 70.28 o 13 3 -16 127.78 136.66 64.83 o 15 3 -16 35.44 14.73 62.10 o 17 3 -16 263.15 381.07 119.66 o 19 3 -16 189.06 176.01 62.21 o 21 3 -16 311.32 297.73 68.22 o 23 3 -16 64.54 121.25 73.81 o 25 3 -16 203.97 180.43 106.29 o 27 3 -16 237.09 219.34 103.38 o -8 4 -16 197.23 217.04 91.25 o -6 4 -16 120.31 0.00 75.50 o -4 4 -16 326.73 231.56 178.13 o -2 4 -16 43.57 -29.32 52.68 o 0 4 -16 76.14 -40.47 75.90 o 2 4 -16 98.74 58.76 70.72 o 4 4 -16 20.35 25.26 73.52 o 6 4 -16 534.09 529.29 152.69 o 8 4 -16 191.85 269.11 97.85 o 10 4 -16 440.85 417.65 59.74 o 12 4 -16 32.81 12.58 70.92 o 14 4 -16 141.98 75.86 70.84 o 16 4 -16 61.93 42.77 55.13 o 18 4 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119.61 o 10 6 -15 50.34 -29.75 89.54 o 12 6 -15 317.86 388.02 119.32 o 14 6 -15 76.53 -29.75 89.55 o 16 6 -15 93.74 149.37 69.98 o -20 0 -14 293.61 314.76 143.07 o -18 0 -14 1222.69 1146.92 172.11 o -16 0 -14 740.11 833.30 172.61 o -14 0 -14 139.89 86.40 115.30 o -10 0 -14 603.71 520.67 173.46 o -8 0 -14 3873.83 3275.64 348.33 o -6 0 -14 596.20 604.83 115.36 o -4 0 -14 673.11 458.61 114.79 o -2 0 -14 829.92 912.22 142.59 o 0 0 -14 819.74 935.71 113.38 o 2 0 -14 5461.97 6246.14 483.44 o 4 0 -14 1142.07 1270.60 197.64 o 6 0 -14 4781.07 4602.30 455.23 o 8 0 -14 6007.04 5572.51 486.64 o 10 0 -14 1768.41 1773.64 200.35 o 12 0 -14 4984.04 4888.33 1243.79 o 14 0 -14 712.74 663.49 171.35 o 16 0 -14 1269.39 1291.74 253.23 o 18 0 -14 743.03 722.70 91.27 o 20 0 -14 642.71 866.60 128.96 o 22 0 -14 3973.35 3865.19 296.33 o 24 0 -14 869.30 929.41 276.72 o 26 0 -14 18.51 54.11 69.80 o 28 0 -14 100.09 145.60 69.80 o 30 0 -14 717.10 513.09 112.02 o 32 0 -14 1130.14 1033.89 145.05 o 34 0 -14 174.19 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