#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181291 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236906.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_2236906_Fobs loop_ _publ_author_name 'Islor, Arun M.' 'Malladi, Shridhar' 'Telkar, Sandeep' 'Gerber, Thomas' 'Hosten, Eric' 'Betz, Richard' _publ_section_title ; Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate ; _journal_coeditor_code HG5264 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3269 _journal_page_last o3270 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.021 _cell_angle_beta 97.922 _cell_angle_gamma 93.445 _cell_length_a 8.5905 _cell_length_b 10.8253 _cell_length_c 11.3702 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file hg5264Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ca070_s in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.08 _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' 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 0 850.98 893.83 13.81 o 3 0 0 85.66 85.28 0.89 o 4 0 0 12.08 11.28 0.35 o 5 0 0 80.71 70.37 0.81 o 6 0 0 424.37 444.29 4.10 o 7 0 0 93.30 95.64 1.11 o 8 0 0 533.19 543.78 5.62 o 9 0 0 88.35 95.56 1.53 o 10 0 0 101.23 103.28 1.85 o 11 0 0 4.42 5.11 0.90 o -11 1 0 15.39 19.15 0.98 o -10 1 0 9.15 9.55 0.68 o -9 1 0 123.91 127.02 1.84 o -8 1 0 14.27 10.01 0.49 o -7 1 0 2.53 2.44 0.34 o -6 1 0 9.40 13.72 0.66 o -5 1 0 541.14 552.77 5.57 o -4 1 0 144.55 173.07 1.65 o -3 1 0 0.89 2.13 0.16 o -2 1 0 1293.11 1254.96 9.94 o -1 1 0 123.15 102.06 0.83 o 1 1 0 10.97 19.86 0.22 o 3 1 0 924.19 1000.78 7.97 o 4 1 0 0.65 1.14 0.21 o 5 1 0 457.91 473.53 4.34 o 6 1 0 319.97 305.37 2.89 o 7 1 0 0.02 0.63 0.31 o 8 1 0 0.01 -0.19 0.38 o 9 1 0 1.30 2.23 0.52 o 10 1 0 20.76 17.42 0.85 o 11 1 0 12.40 13.93 0.83 o -11 2 0 10.52 11.19 0.78 o -10 2 0 72.34 73.53 1.49 o -9 2 0 80.32 74.75 1.32 o -8 2 0 2.79 1.51 0.39 o -7 2 0 65.38 58.33 1.18 o -6 2 0 236.89 258.87 2.73 o -5 2 0 5.17 1.88 0.23 o -4 2 0 217.31 210.50 1.97 o -3 2 0 18.33 17.04 0.32 o -2 2 0 161.42 180.21 1.48 o -1 2 0 888.07 878.38 6.67 o 0 2 0 73.92 82.71 0.76 o 1 2 0 4639.11 4630.04 43.26 o 2 2 0 174.12 185.08 1.29 o 3 2 0 2088.51 2286.79 17.03 o 4 2 0 555.96 609.37 5.07 o 5 2 0 267.18 286.23 3.00 o 6 2 0 22.37 29.41 0.83 o 7 2 0 130.65 112.38 1.28 o 8 2 0 10.61 8.85 0.48 o 9 2 0 30.32 33.75 1.08 o 10 2 0 61.66 67.41 1.51 o 11 2 0 0.00 -0.78 0.78 o -11 3 0 10.33 11.01 0.77 o -10 3 0 16.85 15.88 1.42 o -9 3 0 2.11 0.87 0.48 o -8 3 0 32.84 29.75 0.90 o -7 3 0 3.16 1.71 0.34 o -6 3 0 79.39 73.73 1.23 o -5 3 0 17.81 14.96 0.45 o -4 3 0 495.67 510.28 4.60 o -3 3 0 94.15 87.35 0.91 o -2 3 0 223.34 241.31 1.98 o -1 3 0 2946.78 2952.39 22.24 o 0 3 0 2620.64 2502.49 20.93 o 1 3 0 2275.26 2205.35 23.69 o 2 3 0 85.72 111.67 1.00 o 3 3 0 137.10 155.62 1.43 o 4 3 0 9.84 7.95 0.27 o 5 3 0 41.58 38.02 0.62 o 6 3 0 18.92 18.60 0.68 o 7 3 0 185.45 182.57 2.12 o 8 3 0 48.41 55.08 1.00 o 9 3 0 263.06 277.22 3.98 o 10 3 0 1.53 1.44 0.79 o -10 4 0 80.55 78.17 1.58 o -9 4 0 14.40 12.91 0.70 o -8 4 0 44.46 46.43 0.98 o -7 4 0 0.01 -0.23 0.31 o -6 4 0 1.92 2.62 0.29 o -5 4 0 52.44 55.25 0.79 o -4 4 0 226.69 225.14 2.37 o -3 4 0 5.79 5.98 0.25 o -2 4 0 243.73 268.33 2.21 o -1 4 0 34.86 30.53 0.42 o 0 4 0 30.64 38.61 0.49 o 1 4 0 30.08 28.11 0.39 o 2 4 0 243.76 216.71 1.73 o 3 4 0 1147.08 1247.80 10.43 o 4 4 0 14.43 13.59 0.44 o 5 4 0 4.68 3.96 0.33 o 6 4 0 362.17 348.66 3.66 o 7 4 0 94.76 89.96 1.43 o 8 4 0 84.79 89.28 1.65 o 9 4 0 28.83 33.33 1.29 o 10 4 0 11.55 10.47 1.21 o -10 5 0 41.01 40.35 1.17 o -9 5 0 85.97 82.85 1.55 o -8 5 0 107.18 105.05 1.59 o -7 5 0 56.17 50.13 0.87 o -6 5 0 297.44 293.01 2.82 o -5 5 0 55.02 58.21 0.87 o -4 5 0 52.18 42.71 0.93 o -3 5 0 33.15 35.93 0.49 o -2 5 0 267.11 287.79 2.52 o -1 5 0 9.31 6.11 0.22 o 0 5 0 2282.96 2224.54 18.67 o 1 5 0 387.89 370.86 3.21 o 2 5 0 497.19 502.00 3.85 o 3 5 0 276.12 274.57 2.49 o 4 5 0 107.54 102.49 1.18 o 5 5 0 0.76 0.75 0.36 o 6 5 0 90.31 99.08 1.33 o 7 5 0 150.94 139.82 1.98 o 8 5 0 58.12 55.69 1.62 o 9 5 0 131.23 133.81 3.26 o 10 5 0 62.85 67.86 2.47 o -10 6 0 0.45 0.50 0.62 o -9 6 0 79.74 85.88 1.64 o -8 6 0 2.21 2.28 0.52 o -7 6 0 124.44 129.34 1.61 o -6 6 0 44.14 40.00 0.70 o -5 6 0 62.96 52.64 0.79 o -4 6 0 332.79 333.13 3.21 o -3 6 0 10.16 13.36 0.50 o -2 6 0 74.04 66.82 0.78 o -1 6 0 251.97 286.66 2.27 o 0 6 0 117.66 90.40 0.90 o 1 6 0 1578.56 1639.12 13.65 o 2 6 0 1186.50 1240.11 8.81 o 3 6 0 309.33 312.83 2.84 o 4 6 0 18.91 27.26 0.69 o 5 6 0 257.47 244.75 3.80 o 6 6 0 30.98 28.03 0.85 o 7 6 0 6.22 5.70 0.62 o 8 6 0 0.84 0.60 0.72 o 9 6 0 6.70 5.26 1.10 o -10 7 0 13.30 14.96 0.84 o -9 7 0 0.59 0.01 0.74 o -8 7 0 69.24 67.63 1.42 o -7 7 0 308.24 308.25 3.36 o -6 7 0 33.71 37.58 0.74 o -5 7 0 487.42 495.00 4.63 o -4 7 0 70.85 60.92 0.94 o -3 7 0 42.54 35.09 0.69 o -2 7 0 0.06 0.78 0.25 o -1 7 0 76.31 83.80 1.89 o 0 7 0 72.21 71.15 0.92 o 1 7 0 174.54 183.44 1.74 o 2 7 0 12.70 11.55 0.49 o 3 7 0 594.74 577.44 5.07 o 4 7 0 47.73 52.40 0.90 o 5 7 0 314.98 303.46 3.30 o 6 7 0 155.63 145.25 3.14 o 7 7 0 24.61 22.36 1.15 o 8 7 0 32.06 28.94 1.70 o 9 7 0 4.78 4.28 1.10 o -9 8 0 4.10 4.95 0.63 o -8 8 0 16.12 16.43 0.75 o -7 8 0 19.62 19.98 0.84 o -6 8 0 149.26 163.95 1.99 o -5 8 0 20.81 24.30 0.97 o -4 8 0 363.16 379.26 3.69 o -3 8 0 7.95 7.33 0.43 o -2 8 0 54.80 57.23 0.77 o -1 8 0 77.79 79.12 1.03 o 0 8 0 7.60 13.19 0.88 o 1 8 0 3.73 1.22 0.32 o 2 8 0 188.24 179.12 2.14 o 3 8 0 55.20 52.09 1.06 o 4 8 0 397.53 383.17 5.62 o 5 8 0 142.95 139.40 2.26 o 6 8 0 50.99 52.70 1.51 o 7 8 0 59.25 53.37 1.64 o 8 8 0 1.63 3.62 1.10 o -9 9 0 85.15 93.34 2.90 o -8 9 0 32.23 37.33 1.17 o -7 9 0 4.18 3.19 0.65 o -6 9 0 76.96 79.14 1.34 o -5 9 0 12.27 11.69 0.61 o -4 9 0 289.73 263.67 2.95 o -3 9 0 151.49 158.61 1.74 o -2 9 0 106.78 102.69 1.24 o -1 9 0 27.02 22.26 0.78 o 0 9 0 78.36 73.64 1.04 o 1 9 0 133.78 123.98 2.93 o 2 9 0 43.87 53.04 1.20 o 3 9 0 157.41 144.98 2.67 o 4 9 0 11.37 9.29 0.77 o 5 9 0 4.01 3.18 0.96 o 6 9 0 7.36 3.43 0.72 o 7 9 0 0.81 1.59 1.04 o 8 9 0 68.55 72.51 2.74 o -8 10 0 54.42 55.85 2.25 o -7 10 0 1.61 1.10 0.93 o -6 10 0 15.73 17.94 1.89 o -5 10 0 197.44 199.87 2.61 o -4 10 0 16.65 19.74 0.77 o -3 10 0 50.44 57.77 1.14 o -2 10 0 484.60 455.70 6.28 o -1 10 0 48.37 46.05 1.17 o 0 10 0 6.17 2.58 0.85 o 1 10 0 19.90 13.50 0.81 o 2 10 0 392.71 354.41 5.72 o 3 10 0 97.90 81.07 1.86 o 4 10 0 135.31 126.55 2.54 o 5 10 0 32.61 27.19 1.28 o 6 10 0 0.42 -0.65 0.67 o 7 10 0 48.42 49.49 2.25 o -7 11 0 1.04 0.33 1.10 o -6 11 0 13.15 15.02 1.37 o -5 11 0 27.58 30.37 1.75 o -4 11 0 31.43 31.89 1.24 o -3 11 0 0.63 0.69 0.69 o -2 11 0 9.98 11.83 0.85 o -1 11 0 22.28 14.22 1.70 o 0 11 0 60.45 53.80 1.70 o 1 11 0 101.45 88.74 1.98 o 2 11 0 5.31 4.84 0.76 o 3 11 0 13.86 10.98 0.87 o 4 11 0 22.22 17.19 1.03 o 5 11 0 61.53 61.69 1.74 o 6 11 0 0.90 -1.10 1.10 o -6 12 0 2.01 3.62 1.15 o -5 12 0 1.42 2.36 1.10 o -4 12 0 67.68 62.02 1.76 o -3 12 0 1.92 1.71 0.69 o -2 12 0 24.70 23.16 1.14 o -1 12 0 8.51 7.76 0.81 o 0 12 0 4.17 4.41 0.76 o 1 12 0 161.23 159.75 4.19 o 2 12 0 80.45 80.98 2.03 o 3 12 0 0.27 -0.68 0.68 o 4 12 0 0.08 0.32 0.74 o 5 12 0 3.07 2.49 0.85 o -5 13 0 5.87 8.06 1.32 o -4 13 0 116.22 117.62 3.56 o -3 13 0 41.04 43.95 1.55 o -2 13 0 11.54 11.87 1.45 o -1 13 0 36.03 38.11 1.51 o 0 13 0 3.29 2.32 0.81 o 1 13 0 40.47 42.29 1.53 o 2 13 0 19.87 24.51 1.28 o 3 13 0 26.29 29.99 2.17 o 4 13 0 83.06 96.16 2.34 o -2 14 0 45.38 53.36 1.74 o -1 14 0 9.99 11.68 1.03 o 0 14 0 9.06 11.83 1.04 o 1 14 0 1.50 1.81 1.43 o -1 -14 1 39.83 44.43 1.63 o 0 -14 1 4.70 5.65 0.97 o 1 -14 1 13.21 14.81 2.41 o 2 -14 1 39.44 36.46 1.56 o -4 -13 1 4.38 6.07 1.75 o -3 -13 1 3.76 3.90 0.93 o -2 -13 1 6.91 5.81 0.89 o -1 -13 1 29.87 30.30 1.41 o 0 -13 1 64.38 71.39 1.96 o 1 -13 1 35.86 42.38 1.59 o 2 -13 1 7.97 8.88 0.95 o 3 -13 1 81.32 89.89 2.25 o 4 -13 1 2.54 4.55 1.26 o -5 -12 1 12.73 9.16 0.98 o -4 -12 1 31.92 37.05 1.64 o -3 -12 1 1.97 1.70 0.78 o -2 -12 1 5.28 5.57 0.87 o -1 -12 1 4.45 2.44 0.77 o 0 -12 1 19.51 17.78 1.07 o 1 -12 1 2.88 2.19 0.78 o 2 -12 1 1.37 0.03 0.74 o 3 -12 1 3.21 2.87 1.97 o 4 -12 1 13.21 16.05 1.95 o 5 -12 1 59.71 68.08 2.58 o 6 -12 1 2.62 3.07 1.15 o -6 -11 1 33.08 28.78 1.92 o -5 -11 1 21.71 25.03 1.29 o -4 -11 1 42.11 36.91 1.43 o -3 -11 1 5.97 4.56 0.78 o -2 -11 1 50.24 42.74 1.41 o -1 -11 1 56.14 50.45 1.92 o 0 -11 1 6.00 4.59 0.76 o 1 -11 1 13.35 10.98 0.85 o 2 -11 1 23.72 22.94 1.29 o 3 -11 1 59.87 63.67 2.36 o 4 -11 1 218.85 209.82 4.60 o 5 -11 1 59.40 64.28 2.82 o 6 -11 1 37.28 44.89 2.08 o 7 -11 1 1.32 3.56 1.15 o -7 -10 1 7.55 5.65 1.21 o -6 -10 1 3.11 4.23 0.81 o -5 -10 1 29.79 35.64 1.32 o -4 -10 1 48.54 45.97 1.43 o -3 -10 1 2.35 1.30 0.68 o -2 -10 1 9.99 6.32 0.74 o -1 -10 1 40.12 47.02 1.41 o 0 -10 1 61.94 58.71 1.51 o 1 -10 1 61.20 55.43 1.45 o 2 -10 1 1.30 0.94 0.79 o 3 -10 1 119.21 110.20 1.95 o 4 -10 1 67.08 64.59 1.43 o 5 -10 1 8.63 8.49 1.56 o 6 -10 1 5.27 7.07 1.15 o 7 -10 1 3.37 0.82 0.99 o 8 -10 1 118.54 128.86 3.73 o -8 -9 1 34.53 30.97 1.81 o -7 -9 1 84.15 79.80 2.69 o -6 -9 1 7.14 9.00 1.01 o -5 -9 1 154.95 137.52 2.65 o -4 -9 1 58.79 64.43 1.35 o -3 -9 1 3.88 2.53 0.53 o -2 -9 1 90.84 75.09 1.46 o -1 -9 1 28.76 22.10 0.78 o 0 -9 1 7.89 6.81 0.42 o 1 -9 1 4.57 3.23 0.38 o 2 -9 1 27.57 29.95 0.77 o 3 -9 1 189.56 196.00 2.08 o 4 -9 1 166.49 155.48 2.10 o 5 -9 1 16.47 15.85 0.67 o 6 -9 1 83.53 87.48 1.45 o 7 -9 1 28.25 23.97 1.03 o 8 -9 1 8.51 9.26 1.21 o 9 -9 1 0.27 1.53 0.99 o -8 -8 1 12.83 10.03 1.26 o -7 -8 1 1.76 0.99 0.93 o -6 -8 1 128.91 119.76 2.06 o -5 -8 1 230.22 207.54 3.29 o -4 -8 1 103.85 105.09 1.58 o -3 -8 1 207.68 197.10 2.26 o -2 -8 1 130.18 138.68 1.74 o -1 -8 1 61.84 60.59 0.82 o 0 -8 1 181.34 183.43 1.95 o 1 -8 1 32.39 24.61 0.53 o 2 -8 1 99.93 103.29 1.49 o 3 -8 1 118.66 114.62 1.33 o 4 -8 1 17.66 14.97 0.53 o 5 -8 1 554.39 550.86 5.74 o 6 -8 1 47.97 43.24 0.99 o 7 -8 1 119.13 113.59 1.79 o 8 -8 1 6.13 5.38 0.63 o 9 -8 1 0.24 0.93 0.99 o -9 -7 1 23.46 24.56 1.75 o -8 -7 1 4.42 1.37 0.93 o -7 -7 1 17.23 18.11 0.87 o -6 -7 1 198.56 195.50 2.92 o -5 -7 1 55.03 52.11 1.31 o -4 -7 1 85.03 89.96 1.33 o -3 -7 1 58.52 62.35 0.81 o -2 -7 1 143.59 129.62 1.67 o -1 -7 1 3.11 1.37 0.24 o 0 -7 1 152.50 172.34 1.53 o 1 -7 1 462.29 465.42 3.84 o 2 -7 1 289.91 303.48 2.73 o 3 -7 1 199.45 167.84 1.63 o 4 -7 1 272.30 266.31 2.61 o 5 -7 1 44.51 37.78 0.68 o 6 -7 1 7.11 6.05 0.86 o 7 -7 1 8.37 9.19 0.57 o 8 -7 1 27.02 26.47 1.02 o 9 -7 1 2.08 1.77 0.67 o 10 -7 1 93.58 106.99 3.18 o -9 -6 1 53.34 47.19 1.59 o -8 -6 1 0.16 0.88 0.79 o -7 -6 1 235.32 232.14 3.34 o -6 -6 1 32.77 30.70 0.86 o -5 -6 1 264.71 257.30 2.80 o -4 -6 1 129.72 134.81 2.36 o -3 -6 1 0.16 0.94 0.24 o -2 -6 1 251.96 276.48 2.51 o -1 -6 1 58.24 70.23 0.71 o 0 -6 1 183.93 189.22 1.55 o 1 -6 1 835.49 875.44 6.56 o 2 -6 1 25.11 18.94 0.40 o 3 -6 1 703.83 731.20 6.25 o 4 -6 1 167.02 174.26 1.67 o 5 -6 1 0.35 1.47 0.36 o 6 -6 1 98.47 100.41 1.20 o 7 -6 1 7.21 5.97 0.49 o 8 -6 1 49.98 49.07 1.21 o 9 -6 1 53.58 56.53 1.36 o 10 -6 1 0.72 -0.12 1.01 o -10 -5 1 0.01 1.53 0.99 o -9 -5 1 6.34 5.55 0.84 o -8 -5 1 30.54 32.00 1.43 o -7 -5 1 3.96 3.10 0.49 o -6 -5 1 196.67 197.76 2.24 o -5 -5 1 319.47 326.63 3.44 o -4 -5 1 61.41 62.37 0.90 o -3 -5 1 8.15 5.57 0.27 o -2 -5 1 13.32 21.33 0.39 o -1 -5 1 601.84 642.59 4.83 o 0 -5 1 1174.82 1153.83 8.56 o 1 -5 1 62.10 68.96 0.65 o 2 -5 1 85.22 86.91 0.80 o 3 -5 1 35.13 29.55 0.44 o 4 -5 1 0.50 0.00 0.26 o 5 -5 1 128.97 130.75 1.40 o 6 -5 1 71.66 76.74 0.99 o 7 -5 1 259.69 258.31 3.33 o 8 -5 1 172.07 168.21 2.31 o 9 -5 1 132.84 137.42 2.27 o 10 -5 1 18.91 19.30 1.89 o -10 -4 1 42.45 34.70 2.12 o -9 -4 1 167.33 162.61 2.56 o -8 -4 1 429.21 413.16 4.99 o -7 -4 1 192.47 176.58 2.35 o -6 -4 1 84.20 95.37 1.25 o -5 -4 1 46.56 57.14 1.55 o -4 -4 1 139.23 156.43 1.73 o -3 -4 1 3524.04 3658.73 28.90 o -2 -4 1 56.15 64.12 0.63 o -1 -4 1 1517.70 1579.54 11.21 o 0 -4 1 138.50 149.45 1.28 o 1 -4 1 81.54 75.96 0.68 o 2 -4 1 474.76 573.82 4.13 o 3 -4 1 0.17 0.82 0.21 o 4 -4 1 10.75 9.57 0.32 o 5 -4 1 103.49 119.11 1.28 o 6 -4 1 94.96 97.81 1.14 o 7 -4 1 4.50 4.96 0.43 o 8 -4 1 5.91 5.82 0.55 o 9 -4 1 12.47 12.15 0.93 o 10 -4 1 82.36 79.76 1.88 o -10 -3 1 0.06 -0.49 0.60 o -9 -3 1 13.91 17.89 0.83 o -8 -3 1 30.83 31.69 0.78 o -7 -3 1 155.31 157.01 1.84 o -6 -3 1 84.84 90.09 1.59 o -5 -3 1 66.54 78.72 0.91 o -4 -3 1 708.42 736.30 6.09 o -3 -3 1 220.08 257.76 1.99 o -2 -3 1 183.72 184.21 1.46 o -1 -3 1 2249.85 2296.58 15.67 o 0 -3 1 0.69 1.40 0.16 o 1 -3 1 947.44 955.73 7.10 o 2 -3 1 154.13 159.84 1.28 o 3 -3 1 15.74 9.67 0.44 o 4 -3 1 361.92 375.10 3.02 o 5 -3 1 98.08 117.38 1.25 o 6 -3 1 0.54 -0.23 0.28 o 7 -3 1 48.06 45.32 0.83 o 8 -3 1 10.08 12.74 0.61 o 9 -3 1 55.72 54.69 1.29 o 10 -3 1 12.24 12.23 0.88 o -11 -2 1 14.29 14.33 0.82 o -10 -2 1 1.83 0.75 0.60 o -9 -2 1 75.38 81.78 1.38 o -8 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